Producción Científica

Resumen de la producción científica, publicaciones por año

2023: 56
2022: 60
2021: 50
2020: 39
2019: 38
2018: 49
2017: 35
2016: 51
2015: 35
2014: 21
2013: 23
2012: 5

2023

  • M.I. Freiberger, V. Ruiz-Serra, C. Pontes, M. Romero-Durana, P. Galaz-Davison, C.A. Ramírez-Sarmiento, C.D. Schuster, M.A. Marti, P.G. Wolynes, D.U. Ferreiro, R.G. Parra. «Local energetic frustration conservation in protein families and superfamilies.» Nature Communications 14, no. 1 (2023): 8379. DOI: 10.1038/s41467-023-43801-2.
  • P. Serra, W.G. Dantas y J.F. Stilck. «Semi‐flexible Trimers on the Square Lattice in the Full Lattice Limit.» Brazilian Journal of Physics 53, 72 (2023). DOI: 10.1007/s13538-023-01288-8.
  • A.M. Rodríguez-Medrano, D.J. Paz, F.A. Stasyszyn, F. Rodríguez, A.N. Ruiz, M. Merchán. «Local and large-scale effects on the astrophysics of void galaxies.» Monthly Notices of the Royal Astronomical Society 521, no. 1 (2023): 916-925. DOI: 10.1093/mnras/stad623.
  • F. Dávila-Kurbán, A.N. Ruiz, D.J. Paz, D. Garcia Lambas. «Void probability function inside cosmic voids: evidence for hierarchical scaling of high-order correlations in real space.» Monthly Notices of the Royal Astronomical Society (2023): stad3644. DOI: 10.1093/mnras/stad3644.
  • D.J. Paz, C.M. Correa, S.R. Gualpa, A.N. Ruiz, C.S. Bederián, R.D. Graña, N.D. Padilla. «Guess the cheese flavour by the size of its holes: A cosmological test using the abundance of popcorn voids.» Monthly Notices of the Royal Astronomical Society 522, no. 2 (2023): 2553-2569. DOI: 10.1093/mnras/stad1146.
  • G.L. Borosky, K.K. Laali. «Gauging the Aromatic, Antiaromatic, and Nonaromatic Character of the Dications and Dianions Derived from Fused Carbocyclic and Heterocyclic Compounds.» ChemistrySelect 8, no. 48 (2023): e202303274. DOI: 10.1002/slct.202303274.
  • G.J. Olguin-Orellana, J.A. de la Rosa Abad, M.B. Camarada, S. Mejia-Rosales, J. Alzate-Morales, M.M. Mariscal. «On the mechanical response of graphene-capped copper nanoparticles.» Physical Chemistry Chemical Physics (2024). DOI: 10.1039/D3CP05273G.
  • M.I. Rojas, D.V. Centellas, O.E. Linarez Pérez, L.B. Avalle. «A comprehensive study of Indole adsorption on highly oriented pyrolytic graphite.» Carbon 202 (2023): 475-486. DOI: 10.1016/j.carbon.2022.11.016.
  • F.J. Cerino, A. Diaz-Pace, E.A. Tassone, M. Tiglio, A. Villegas. «Hyperparameter Optimization of an hp-Greedy Reduced Basis for Gravitational Wave Surrogates.» Universe 10, no. 1 (2023): 6. DOI: 10.3390/universe10010006.
  • P.E. Colazo, A.N. Ruiz, F. Stasyszyn, N.D. Padilla. «Simulaciones de fluctuaciones no lineales en eras tempranas del Universo.» Boletin de la Asociacion Argentina de Astronomia La Plata Argentina 64 (2023): 241-243.
  • A. Gayol, R. Figueroa, J. Guarda, J. Leiva, F. Leyton, F. Malano, M. Valente. «Effects on the accelerating electron bunches due to the presence of sulfur hexafluoride or air in the linac waveguide.» Applied Radiation and Isotopes (2023): 111155. DOI: 10.1016/j.apradiso.2023.111155.
  • A.C. Dassie, R.M. Id Betan. «α-decay from Ti 44: A study of microscopic clusterization.» Physical Review C 108.4 (2023): 044314. DOI: 10.1103/PhysRevC.108.044314.
  • A.B. Kolton, E.E. Ferrero, A. Rosso. «Depinning free of the elastic approximation.» Physical Review B 108 (2023): 174201. DOI: 10.1103/PhysRevB.108.174201.
  • B. Lowe, A.L. Cardona, A. Bodi, P.M. Mayer, M.A. Burgos Paci. «The Unimolecular Chemistry of Methyl Chloroformate Ions and Neutrals: A Story of Near-Threshold Decomposition.» Journal of the American Society for Mass Spectrometry (2023). DOI: 10.1021/jasms.3c00334.
  • D. Furman, P. Torres, J. Rodríguez, D. Letzen, M. Martinez, L. Alemany. «High-quality argumentative information in low resources approaches improve counter-narrative generation.» Findings of the Association for Computational Linguistics: EMNLP 2023 (2023). DOI: 10.18653/v1/2023.findings-emnlp.194.
  • J.M. Perez, M. Rajngewerc, J.C. Giudici, D.A. Furman, F. Luque, L.A. Alemany, M.V. Martínez. «pysentimiento: A Python Toolkit for Opinion Mining and Social NLP tasks.» (2023). DOI: 10.21203/rs.3.rs-3570648/v1.
  • J.C. Jiménez-García, D.F. Flores, R.H. Acosta, M.I. Velasco, E.A. Franceschini, M.M. Mariscal. «Water behavior at PEMFC triple phase boundary: Exploring ionomer and catalytic layer effects via molecular dynamic simulations and NMR experiments.» International Journal of Hydrogen Energy (2023). DOI: 10.1016/j.ijhydene.2023.10.097.
  • D.K. Jacquelín, F.A. Soria, P.A. Paredes-Olivera, E.M. Patrito. «Host-guest dynamics in porous trimesic acid supramolecular network on graphene. Outstanding stability of the coronene guest.» Carbon (2023): 118643. DOI: 10.1016/j.carbon.2023.118643.
  • F. Bucher, L.B. Monachesi, G.A. Castromán, F.I. Zyserman. «Seismoelectric response of 2-D elastic/poroelastic coupled media: a phenomenological approach.» Geophysical Journal International 236.1 (2024): 62-77. DOI: 10.1093/gji/ggad418.
  • J.M. Casañas, P.M. Cometto, M.G. Vera, M. Córdoba. «Geostatistical analysis of the relationship among geomorphology, land cover, and AOD at the local scale in a South American desert region.» Atmospheric Pollution Research 14.11 (2023): 101909. DOI: 10.1016/j.apr.2023.101909.
  • B. Lai, S. Liu, J. Cahir, Y. Sun, H. Yin, T. Youngs, J. Tan, S.F. Fonrouge, M.G. Del Pópolo, J.L. Borioni, D.E. Crawford, F.M. Alexander, C. Li, S.E. Bell, B. Murrer, S.L. James. «Liquids with high compressibility.» Advanced Materials (2023): 2306521. DOI: 10.1002/adma.202306521.
    Divulgación
    Nature, CONICET, CCAD.
  • M. Rinaldi Tosi, V. Palermo, F. Giannini, M. Fernández-Baldo, J. Diaz, B. Lima, G. Feresin, G. Romanelli, H.A. «Baldoni.N‐Sulfonyl‐1,2,3,4‐tetrahydroisoquinoline Derivatives: Synthesis, Antimicrobial Evaluations, and Theoretical Insights.» Chemistry & Biodiversity (2023), e202300905. DOI: 10.1002/cbdv.202300905.
  • F. Fernandez, M. Otero, M.B. Oviedo, D.E. Barraco, S.A. Paz, E.P. Leiva. «NMR, x-ray, and Mössbauer results for amorphous Li-Si alloys using density functional tight-binding method.» Physical Review B 108.14 (2023): 144201. DOI: 10.1103/PhysRevB.108.144201.
  • A. Ruderman, M.B. Oviedo, S.A. Paz, E.P. Leiva. «Diversity of Behavior after Collisions of Sn and Si Nanoparticles Found Using a New Density Functional Tight-Binding Method.» The Journal of Physical Chemistry A (2023). DOI: 10.1021/acs.jpca.3c05534.
  • F.J. García-Soriano, S.A. Ceppi, F.P Cometto, E.N. Primo, D.E. Barraco, E.P. Leiva, G.L. Luque, G. Stutz, G. Lener, M.V. Bracamonte. «Sepiolite as a novel polysulfide trapper for energy applications: an electrochemical, X-ray spectroscopic and DFT study.» Physical Chemistry Chemical Physics 25.36 (2023): 24761-24769. DOI: 10.1039/D3CP03157H.
  • R.T. Müller, M.D. Ezcurra, M.S. Garcia, F.L. Agnolín, M.R. Stocker, F.E. Novas, M.B. Soares, A.W. Kellner, S.J. Nesbitt. «New reptile shows dinosaurs and pterosaurs evolved among diverse precursors.» Nature 620, no. 7974 (2023): 589-594 (artículo de tapa). DOI: 10.1038/s41586-023-06359-z.
    Divulgación
    New York Times, El Litoral, Sci News, Phys.org, El Destape, UNCiencia, La Voz del Interior.
  • M. Cécere, A. Costa, T. Van Doorsselaere, «Modulation depth of the gyrosynchrotron emission as an identifier of fundamental sausage modes.» Astronomy&Astrophysics 676 A8 (2023). DOI: 10.1051/0004-6361/202346746.
  • L.D. Mena, J.L. Borioni, S. Caby, P. Enders, M.A. Argüello Cordero, F. Fennel, R. Francke, S. Lochbrunner, J.I. Bardagi. «Quantitative prediction of excited-state decay rates for radical anion photocatalysts.» Chemical Communications 59, no. 64 (2023): 9726-9729. DOI: 10.1039/d3cc02534a.
  • M.S. Faillace, N.M. Ceballos, N.B. Shustova, W.J. Peláez. «Selective Synthesis using ETFBO: A New Strategy for the Preparation of Hexahydro‐1H‐pyrrolo [1, 2‐c] imidazol‐1‐one.» Asian Journal of Organic Chemistry (2023): e202300318. DOI: 10.1002/ajoc.202300318.
  • M.S. Faillace, E.A. Dolgopolova, N.M. Ceballos, E.N. Ruiz Pereyra, L. Lanfri, G.A. Argüello, M. Burgos Paci, N.B. Shustova, W.J. Peláez. «GFP-related chromophores: photoisomerization, thermal reversion, and DNA labelling.» Physical Chemistry Chemical Physics 25, no. 27 (2023): 17943-17951. DOI: 10.1039/d3cp01655b.
  • P. Serra, W.G. Dantas, J.F. Stilck. «Semi-flexible trimers on the square lattice in the full lattice limit.» Brazilian Journal of Physics 53, no. 3 (2023): 72. DOI: 10.1007/s13538-023-01288-8.
  • G. Righi, R. Briggs, O.R. Deluigi, C.V. Stan, S. Singh, S.M. Clarke, E.M. Bringa, R.F. Smith, R.E. Rudd, H.S. Park, M.A. Meyers, «A spall and diffraction study of nanosecond pressure release across the iron ε-α phase boundary.» Acta Materialia 257 (2023): 119148. DOI: 10.1016/j.actamat.2023.119148.
  • F. Aquistapace, N. Amigo, J.F. Troncoso, O. Deluigi, E.M. Bringa. «MultiSOM: Multi-layer Self Organizing Maps for local structure identification in crystalline structures.» Computational Materials Science 227 (2023): 112263. DOI: 10.1016/j.commatsci.2023.112263.
  • E.M. Gavilán-Arriazu, S.A. Rodriguez. «Elucidating the complete oxidation mechanism of betanidin in an aqueous solution.» Physical Chemistry Chemical Physics 25, no. 9 (2023): 6891-6901. DOI: 10.1039/D2CP05708E.
  • I. Scarinci, M. Valente, P. Pérez. «A machine learning-based model for a dose point kernel calculation.» EJNMMI physics 10, no. 1 (2023): 1-18. DOI: 10.1186/s40658-023-00560-9.
  • D.R. Tramontina, O.R. Deluigi, R. Pinzón, J. Rojas-Nunez, F.J. Valencia, R.C. Pasianot, S.E. Baltazar, R.I. Gonzalez, E.M. Bringa. «Probing radiation resistance in simulated metallic core–shell nanoparticles.» Computational Materials Science 227 (2023): 112304. DOI: 10.1016/j.commatsci.2023.112304.
  • F. Fernandez, E.M. Gavilán-Arriazu, D.E. Barraco, A. Visintin, Y. Ein-Eli, E.P.M. Leiva. «Towards a fast-charging of LIBs electrode materials: a heuristic model based on galvanostatic simulations.» Electrochimica Acta (2023): 142951. DOI: 10.1016/j.electacta.2023.142951.
  • A.L. Di Bartolo, M. Caparotta, D. Masone. «Intrinsic disorder in alpha-synuclein regulates the exocytotic fusion pore transition.» ACS Chemical Neuroscience; vol. 14(11) p.2049–2059, (2023).
  • M.V. Buzzatto, M.V. Berberián, A.L. Di Bartolo, D. Masone, C.N. Tomes. «Alpha-synuclein is required for sperm exocytosis at a post-fusion stage.» Frontiers in Cell and Developmental Biology; vol. 11, p. 1-15, (2023).
  • C. Giuppone, A. Rodríguez, V. Alencastro, F. Roig, T. Gallardo. «Mapping the structure of the planetary 2: 1 mean motion resonance: the TOI-216, K2-24, and HD27894 systems.» Celestial Mechanics and Dynamical Astronomy 135, no. 1 (2023): 3. (NOTAS: OAC)
  • A. Kahan, L. Ermann, M. Saraceno, C. Cormick. «Fokker-Planck treatment of nonlinearities in the dispersive coupling of an ion and an optical cavity.» Physical Review A 107, no. 3 (2023): 033712.
  • A. Ruderman, E.N. Primo, M.V. Bracamonte, G.L. Luque, G.A. Monti, D.E. Barraco, F. Vaca Chávez. «MAS NMR and DFT study of electrochemical performance of silicon nanoparticle as anodes for Li-ion batteries.» Journal of Power Sources 574 (2023): 233140.
  • J.M. Pérez, E. Recart Zapata, T. Alves Salgueiro, D. Furman, P.N. Fernández Larrosa. «A Spanish dataset for Targeted Sentiment Analysis of political headlines.» Electronic Journal of SADIO (EJS) 22, no. 1 (2023): 53-66.
  • O. Deluigi, N. Amigo, F.J. Valencia, F. Aquistapace, D.R. Tramontina, R.I. Gonzalez, E.M. Bringa. «Plastic behavior of a nanoporous high-entropy alloy under compression.» Computational Materials Science 226 (2023): 112241.
  • G. Alberini, S.A. Paz, B. Corradi, C.F. Abrams, F. Benfenati, L. Maragliano. «Molecular Dynamics Simulations of Ion Permeation in Human Voltage-Gated Sodium Channels.» Journal of Chemical Theory and Computation (2023).
  • M.B. Oviedo, F. Fernandez, M. Otero, E.P.M. Leiva, S.A. Paz. «Density Functional Tight-Binding Model for Lithium–Silicon Alloys.» The Journal of Physical Chemistry A 127, no. 11 (2023): 2637-2645.
  • G.J. Olguín-Orellana, G.J. Soldano, J. Alzate-Morales, M.B. Camarada, M.M. Mariscal. «Can graphene improve the thermal conductivity of copper nanofluids?.» Physical Chemistry Chemical Physics 25, no. 7 (2023): 5489-5500.
  • E.M. Gavilán-Arriazu, S.A. Rodriguez. «Elucidating the complete oxidation mechanism of betanidin in an aqueous solution.» Physical Chemistry Chemical Physics 25, no. 9 (2023): 6891-6901.
  • A.L. Cardona, J. Salas,L. Lesniak, A.A. Mommers, P.M. Mayer, M.A. Burgos Paci, «Pyrolysis of Trifluoroacetic Acid and Trifluoroacetic Anhydride Studied with Mass Spectrometry and Synchrotron Radiation: Decomposition and Free Radical Formation.» ChemistrySelect 8.1 (2023): e202202897.
  • O. Deluigi, F. Valencia, D.R. Tramontina, N. Amigo, J. Rojas-Nunez, E.M. Bringa, «Influence of Grain Size on Mechanical Properties of a Refractory High Entropy Alloy under Uniaxial Tension.» Crystals 13.2 (2023): 357.
  • L.C. Laurella, A.G. Moglioni, M.F. Martini. «Molecular study of endo and phytocannabinoids on lipid membranes of different composition.» Colloids and Surfaces B: Biointerfaces 221 (2023): 113020.
  • B. Lowe, A.L. Cardona, J. Salas, A. Bodi, P.M. Mayer, M.A. Burgos Paci, «Probing the pyrolysis of ethyl formate in the dilute gas phase by synchrotron radiation and theory.» Journal of Mass Spectrometry 58.1 (2023): e4901.
  • L.M. Farigliano, P.A. Paredes-Olivera, E.M. Patrito. «Ab-initio molecular dynamics simulations of the reactivity of MoS2 towards F2 molecules: Implications for etching processes.» Applied Surface Science 607 (2023): 154637.
  • E. Gianuzzi, C. Giuppone, N. Cuello. «Circumbinary planets: migration, trapping in mean-motion resonances, and ejection.» Astronomy & Astrophysics 669 (2023): A123.
  • F. Carrasco, J. Pelle, O. Reula, D. Viganò, C. Palenzuela, «Relativistic force-free models of the thermal X-ray emission in millisecond pulsars observed by NICER.» Monthly Notices of the Royal Astronomical Society 520.2 (2023): 3151-3163.
  • R. Comelli, E. Kofman, C. Bederian, N. Wolovick, «Control predictivo basado en modelo con entrada finita para seguimiento de camino acelerado con GPU.» MACI 2023: IX Congreso de Matemática Aplicada, Computacional e Industrial.

2022

  • S.S. Malunavar, A. Athmanand, P. Prabhala, R.G. Kalkhambkar, G.L. Borosky, K.K. Laali. «N-ethyltetramethylguanidinium ionic liquid [ETMG][EtSO3] as organocatalyst and solvent for facile amide synthesis by formyl-transfer with N-formyl-saccharin.» Tetrahedron Letters 104 (2022): 153990. DOI: 10.1016/j.tetlet.2022.153990.
  • F.R. Pantano, E.P.M. Leiva, M.I. Rojas. «Changes in electronic structure of graphene by adsorption of low melamine coverages.» Surface Science 723 (2022): 122120. DOI: 10.1016/j.susc.2022.122120.
  • C. Charalambous, C.A. Giuppone, O.M. Guilera, «Web of resonances and possible path of evolution of the small Uranian satellites.» Astrophysics and Space Science 367, no. 5 (2022):54.
  • W.D. Castro‐Godoy, L.M. Bouchet, M. Puiatti, L.C. Schmidt, J.E. Argüello, «Purpurin‐Promoted Photo‐Redox Reduction of Benzyl Selenocyanates as Masked Selenols, Preparative, Electrochemical, Computational, and Mechanistic Study.» ChemistrySelect 7.43 (2022): e202204061.
  • G.L. Borosky, K.K. Laali. «A DFT Computational and Synthetic Study of New Curcuminoidpropargyl Adducts with Pseudo‐Cofacial Aryl Rings.» ChemistrySelect 7.43 (2022): e202203127.
  • C.M. Clemente, M.I. Freiberger, S. Ravetti, D.M. Beltramo, A.G. Garro, «An in silico analysis of Ibuprofen enantiomers in high concentrations of sodium chloride with SARS-CoV-2 main protease.» Journal of Biomolecular Structure and Dynamics 40.12 (2022): 5653-5664.
  • R. Casal, L.E. Di Persia, G. Schlotthauer, «Temporal convolutional networks and transformers for classifying the sleep stage in awake or asleep using pulse oximetry signals.» Journal of Computational Science 59 (2022): 101544.
  • L. Gutiérrez Marcantoni, S. Elaskar, J. Tamagno. «Simulación mediante OpenFOAM de la reflexión de ondas de choque en superficies sólidas curvas.» 2022 IEEE Biennial Congress of Argentina (ARGENCON). IEEE, 2022.
  • S. Levis, A. Villegas, J. Escrig, N. Bajales Luna, D.M. Arciniegas Jaimes, «Propiedades cuasi-estáticas de nanoestructuras unidimensionales de Permalloy: un análisis comparativo en función de parámetros geométricos.» Anales AFA Vol. 33 Nro. 2, 31-35 (2022).
  • D.M. Arciniegas Jaimes, M.I. Broens, E. Saavedra, N. Bajales Luna, J. Escrig, «Wave reversal mode in permalloy wire-tube nanostructures.» AIP Advances 12, 035044 (2022).
  • L. Monaldi, L. Gutiérrez Marcantoni, S. Elaskar. «OpenFOAMTM Simulation of the Shock Wave Reflection in Unsteady Flow.» Symmetry 14.10 (2022): 2048.
  • J. Almeira, T.S. Grigera, D.R. Chialvo, S.A. Cannas. «Tricritical behavior in a neural model with excitatory and inhibitory units.» Physical Review E, 106(5), 054140 (2022).
  • A. Sahade, M. Cécere, M.V. Sieyra, G. Krause, H. Cremades, A. Costa. «Pseudostreamer influence on flux rope evolution.» Astronomy and Astrophysics 662 A113 (2022). DOI: 10.1051/0004-6361/202243618
  • E.M. Gavilán-Arriazu, D. Barraco, Y. Ein-Eli, E.P.M. Leiva. «Galvanostatic Fast Charging of Alkali‐Ion Battery Materials at the Single‐Particle Level: A Map‐Driven Diagnosis.» ChemPhysChem (2022).
  • E.M. Gavilán-Arriazu, D. Barraco, Y. Ein-Eli, E.P.M. Leiva. «Fast charging of alkali-ion batteries at the single-particle level: the impact of particle geometry on diffusional and kinetic bottlenecks in voltammetry.» Journal of Solid State Electrochemistry (2022): 1-9.
  • A. Gayol, J. Vedelago, M. Valente. «MRI-LINAC dosimetry approach by Monte Carlo codes coupling charged particle radiation transport with strong magnetic fields.» Radiation Physics and Chemistry (2022): 110171.
  • C. Salinas Domján, D. Franco, M. Valente. «Modelo computacional y verificación experimental de rendimiento en profundidad en protonterapia para generación de SPREAD OUT BRAGG PEAK (SOBP) en irradiaciones intracraneales.» Anales (Asociación Física Argentina). Vol. 33. No. 2. 2022.
  • M. Valente, F. Mattea, G. Martín, T. Moyano, P. Pérez. «Adaptation of a microCT facility for automatic recognition of bioceramic‐based sealers in molar root canals aimed at endodontic treatment quality control.» X‐Ray Spectrometry 51.3 (2022): 241-250.
  • N.E. Martín, M. Sofo Haro, M. Valente. «Caracterización de la respuesta del espectrómetro Amptek XR-100-CDTE mediante simulación Monte Carlo con el código Penélope.» Anales (Asociación Física Argentina). Vol. 33. No. 2. 2022.
  • R. Meilij, E. Aon, M. Valente. «Metodología para definir esquemas de irradiación a partir de archivos de espacios de fase para simular planificación en radioterapia.» Anales (Asociación Física Argentina). Vol. 33. No. 2. Asociación Física Argentina, 2022.
  • M.R. Neto, D. Perez, J. Pelle. «The Shadow of Charged Traversable Wormholes.» International Journal of Modern Physics D, 2022. DOI:10.1142/S0218271822501371
  • P.G. Celayes, M.A. Domínguez, D. Barsotti. «User-agnostic Model for Prediction of Retweets Based on Social Neighborhood Information.» SIMBig 2022 (9th International Conference on Information Management and Big Data), 2022.
  • A. Anchi, S.M. Sutar, R.G. Kalkhambkar, G.L. Borosky, K.K. Laali. «Tropylium‐BF4 as Organocatalyst for Efficient Synthesis of Nitriles from Aldoximes; Synthetic Scope and Mechanistic Insights.» ChemistrySelect 7, no. 35 (2022): e202202791.
  • E.M. Gavilán-Arriazu, S.A. Rodriguez. «Study of the electrochemical betanidin oxidation path using computational methods.» Physical Chemistry Chemical Physics 24, no. 32 (2022): 19269-19278.
  • L.M. Farigliano, P.A. Paredes-Olivera, E.M. Patrito. «Ab-initio molecular dynamics simulations of the reactivity of MoS2 towards F2 molecules: Implications for etching processes.» Applied Surface Science (2022): 154637.
  • M.A. El Ain, M. Puiatti, M.E. Budén. «Construction of 3,3′-Bicarbazoles and Indolocarbazoles by Using Visible Light». European Journal of Organic Chemistry (2022), e202200642.
  • J.M. Salerno, H. Muriel, V. Coenda, S.A. Cora, L. Pereyra, A.N. Ruiz, C.A. Vega-Martínez. «Star formation quenching in the infall region around galaxy clusters.» Monthly Notices of the Royal Astronomical Society (2022).
  • A.L. Cardona, C.B. Rivela, R.G. Gibilisco, M.B. Blanco, O.N. Ventura, M. Teruel. «Experimental and Theoretical Kinetic Studies of the Ozonolysis of Selected Allyl Sulfides (H2C═ CHCH2SR, R= CH3, CH3CH2): The Effect of Nascent OH Radicals.» The Journal of Physical Chemistry A (2022).
  • F. Aquistapace, N. Vazquez, M. Chiarpotti, O. Deluigi, C.J. Ruestes, E.M. Bringa. «Atomistic Simulations of Ductile Failure in a bcc High-Entropy Alloy.» High Entropy Alloys & Materials (2022): 1-12.
  • G. De Luca, J. Luque Di Salvo, A. Cipollina, G.L. Luque, A. Fuoco, E.P.M. Leiva, G. Micale, Vertically aligned carbon nanotubes for monovalent cation selective membranes designed by in silico experiments, Desalination. 544 (2022) 116123.
  • P.V. Saravia, G. Peñaranda, C.A. Calderón, E.P.M. Leiva, S. Alexis Paz. «Simulating dendrite formation on Lithium metal anode (P-3AB).» Proceedings of the 8th Symposium on Hydrogen, Fuel Cells and Advanced Batteries, 2022.
  • J. Jiménez-García, J. Olmos-Asar, E. Fransceschini, M. Marsical. «Atomistic simulations on triple-phase boundary in PEMFCs (O-11FC).» Proceedings of the 8th Symposium on Hydrogen, Fuel Cells and Advanced Batteries, 2022.
  • B. Lowe, A.L. Cardona, J. Salas, A. Bodi, M.A. Burgos Paci, P.M Mayer. «Probing the pyrolysis of methyl formate in the dilute gas phase by synchrotron radiation and theory.» Journal of Mass Spectrometry, 57(6), e4868 (2022).
  • F. Elías, K.J. Wiese, A.B. Kolton, «Depinning and flow of a vortex line in a uniaxial random medium.» Physical Review B 105, 22420 (2022). https://doi.org/10.1103/PhysRevB.105.224209
  • E.M.G. Arriazu, S.A. Rodriguez. «Study of electrochemical Betanidin oxidation path using computational methods.» Physical Chemistry Chemical Physics (2022).
  • G.F. Mayol, L.A. Defelipe, J.P. Arcon, A.G. Turjanski, M.A. Marti. «Solvent Sites Improve Docking Performance of Protein–Protein Complexes and Protein–Protein Interface-Targeted Drugs.» Journal of Chemical Information and Modeling (2022).
  • R.E. González‐Ittig, J.D. Pinotti, J. Carballo, M.L. Martín, S. Levis, G. Calderón, I. Gómez-Villafañe, J. Salazar-Bravo, U.F. Pardiñas. «Molecular systematics and biogeographic insights of the Calomys callosus complex (Rodentia, Cricetidae).» Zoologica Scripta (2022).
  • J. Sánchez, M. Mazuecos, H. Maina, L. Benotti. «What kinds of errors do reference resolution models make and what can we learn from them?.» Findings of the Association for Computational Linguistics: NAACL 2022. 2022.
  • J. Pelle, O. Reula, F. Carrasco, C. Bederian. «Skylight: a new code for general-relativistic ray-tracing and radiative transfer in arbitrary spacetimes.» Monthly Notices of the Royal Astronomical Society 515.1 (2022): 1316-1327.
  • G.B. Grad, E.R. González, J. Torres-Díaz, E.V. Bonzi (2022). «A DFT study of ZnO, Al2O3 and SiO2; combining X-ray spectroscopy, chemical bonding and Wannier functions.» Journal of Physics and Chemistry of Solids, (2022). https://doi.org/10.1016/j.jpcs.2022.110788
  • M.E. Zoloff Michoff, F.E. Lobo Maza, G.L. Luque, E.P.M. Leiva, «Surface Reactivity of Lithium (Poly)sulfides in a Polarizable Environment from First Principles.» Top Catal (2022). https://doi.org/10.1007/s11244-022-01642-1
  • C.M. Clemente, S.M. Robledo, S. Ravetti, «Menthol carbonates as potent antiparasitic agents: synthesis and in vitro studies along with computer-aided approaches.» BMC Complement Med Ther 22, 156 (2022). https://doi.org/10.1186/s12906-022-03636-8
  • A.L. Di Bartolo, C.N. Tomes, L.S. Mayorga, D. Masone, «Enhanced Expansion and Reduced Kiss-and-Run Events in Fusion Pores Steered by Synaptotagmin-1 C2B Domains.» Journal of Chemical Theory and Computation (2022). https://doi.org/10.1021/acs.jctc.2c00424
  • J.L. Nuñez, G.D. Belletti, F. Tielens, P. Quaino. «Structure− Reactivity Relationship of $$\hbox {Pt} _n $$ Pt n (n= 1, 3, 7) Nanoparticles Supported on (5, 5) CNT: An Ab Initio Study.» Topics in Catalysis (2022): 1-8.
  • J. Salas, A.L. Cardona, M.A. Burgos Paci, F.E. Malanca. «Gas phase degradation of trifluoromethyl peroxynitrate and trifluoromethyl nitrate in presence of water vapour.» Atmospheric Environment (2022): 119097.
  • J. Sánchez, M. Molina. «Trading-Off Information Modalities in Zero-Shot Classification.» In Proceedings of the IEEE/CVF Winter Conference on Applications of Computer Vision, pp. 3841-3849. 2022.
  • M. Berdakin, G.J. Soldano, F. Bonafe, V. Liubov, B. Aradi, T. Frauenheim, C.G. Sanchez. «Dynamical evolution of the Schottky barrier as a determinant contribution to electron-hole pair stabilization and photocatalysis of plasmon-induced hot carriers.» Nanoscale (2022).
  • M. Mohammadi, F.R. Negreiros, T. Radlinger, P. Edelmayer, F.P. Netzer, S. Surnev. «Interaction of Na with 2D WO3 and MoO3 Layers on Pd (100): From Doping to 2D Bronze Formation.» The Journal of Physical Chemistry C 126, no. 6 (2022): 3289-3300.
  • V. Mariotti, A. Gayol, T. Pianoschi, F. Mattea, J. Vedelago, P. Pérez, M. Valente, M. Alva-Sánchez. «Radiotherapy dosimetry parameters intercomparison among eight gel dosimeters by Monte Carlo simulation.» Radiation Physics and Chemistry 190 (2022): 109782.
  • M.D. Heredia, M. Puiatti, R.A. Rossi, M.E. Budén. «Visible light mediated synthesis of 6 H-benzo [c] chromenes: transition-metal-free intramolecular direct C–H arylation.» Organic & Biomolecular Chemistry 20, no. 1 (2022): 228-239.
  • A.M. Rodríguez Medrano, D.J. Paz, F.A. Stasyszyn, A.N. Ruiz. «Imprints of the cosmic void evolution on the baryon processes inside galaxy haloes.» Monthly Notices of the Royal Astronomical Society 511, no. 2 (2022): 2688-2701.
  • J. Luque Di Salvo, G.L. Luque, G. De Luca, «Lithium polysulfide conformer analysis in ether-based solvents for Li–S batteries», Mol. Syst. Des. Eng., 2022,7, 364-373
  • C.M. Correa, D.J. Paz, N.D. Padilla, A.G. Sánchez, A.N. Ruiz, R.E. Angulo, «Redshift-space effects in voids and their impact on cosmological tests – II. The void-galaxy cross-correlation function», Monthly Notices of the Royal Astronomical Society 509(2), 10.1093/mnras/stab3070, 2022.
  • E.d.V. Gómez, M.A. Burgos Paci, S. Amaya Roncancio, L.B. Avalle, M.C. Gimenez, «Adsorption and Diffusion of O Atoms on Metallic (100) Surfaces. Cluster and Periodic Slab approaches», Computational and Theoretical Chemistry, 1208 (2022) 113556. DOI: https://doi.org/10.1016/j.comptc.2021.113556
  • V. Tapia Mattar, E.M. Gavilán-Arriazu, S.A. Rodríguez, «Study of Electrochemical Mechanisms Using Computational Simulations: Application to Phenol Butylated Hydroxyanisole», JCE 2022. https://doi.org/10.1021/acs.jchemed.1c01230.
  • I. Felsztyna, M.A. Villarreal, D.A. García, V. Miguel, «Insect RDL Receptor Models for Virtual Screening: Impact of the Template Conformational State in Pentameric Ligand-Gated Ion Channels», ACS Omega 2022, 7, 2, 1988-2001.
  • S.R. Ribone, S.A. Paz, C.F. Abrams, M.A. Villarreal, «Target identification for repurposed drugs active against SARS-CoV-2 via high-throughput inverse docking», J Comput Aided Mol Des. 2022 Jan;36(1):25-37. doi:10.1007/s10822-021-00432-3.
  • P.S. Cappellari, G.J. Soldano, M.M. Mariscal, «Bimetallic Synergy on Iridium–Gold Catalysts for the CO Oxidation Reaction», The Journal of Physical Chemistry C 2022 126 (4), 1742-1750, DOI: 10.1021/acs.jpcc.1c07719.
  • J. Torres-Díaz, G.B. Grad, E.V. Bonzi, «Measurement of linear accelerator spectra, reconstructed from percentage depth dose curves by neural networks», Physica Médica 96 (2022) 81-89.
  • A.L. Di Bartolo, D. Masone, «Synaptotagmin-1 C2B domains cooperatively stabilize the fusion stalk via a master-servant mechanism», Chem. Sci. vol. 13, p. 3437-3446, 2022.
    Software:
    Mezcla del PR#803 en PLUMED.
    Divulgación:
    Entrevista a Diego Masone, programa La Ciencia y la Salud, Radio Red 101 (101.5), Mendoza Capital, 19 marzo 2022.
    «Describen el funcionamiento de una proteína clave para la sinapsis neuronal«, Portal CONICET, 10 marzo 2022.
    » ‘Serafín’ la supercomputadora argentina empleada en la investigación«, Unidiversidad, Sistema de Medios de UNCuyo, 15 marzo 2022.

2021

  • C. Charalambous, C. Beauge, «The 8/5 resonance between TRAPPIST-1 innermost planets». Boletín de la Asociación Argentina de Astronomía, vol. 62, p.41-43, July 2021.
  • L. Gutiérrez Marcantoni, S. Elaskar, J. Tamagno, J. Saldía, G. Krause. «An assessment of the OpenFOAM implementation of the KNP scheme to simulate strong explosions.» Shock Waves 31.2 (2021): 193-202.
  • P.E. Antezana, S. Municoy, M.G. Bellino, M.F. Martini, M.F. Desimone. “Nanodelivery of the Gramicidin Peptide for Enhancing Antimicrobial Activity”. European Journal of Lipid Science and Technology, 123(8), 2000389, 2021.
  • J. Porta, M. Domínguez, F. Tamarit. “Automatic data imputation in time series processing using neural networks for industry and medical datasets”. Communications in Computer and Information Science, International Conference on Information Management and Big Data (SimBig 2021). Springer, 2021.
  • F.S. Lozano-Negro, P.R. Zangara, H.M. Pastawski, «Ergodicity breaking in an incommensurate system observed by OTOCs and loschmidt echoes: From quantum diffusion to sub-diffusion», Chaos, Solitons & Fractals 150, 2021.
  • N. Almeira, J.I. Perotti, A. Chacoma, O.V. Billoni, «Explosive dismantling of two-dimensional random lattices under betweenness centrality attacks», Chaos, Solitons & Fractals 153(1), https://doi.org/10.1016/j.chaos.2021.111529, 2021.
  • A. Sahade, M. Cécere, A. Costa, H. Cremades, «Polarity relevance in flux-rope trajectory deflections triggered by coronal holes», AAP 652(2021), doi:10.1051/0004-6361/202141085.
  • J.J. Velasco, P. Vélez, M.E. Zoloff Michoff, A. Visintín, D. Versaci, S. Bodoardo, G.L. Luque, E.P.M. Leiva, «Role of the solvent in the activation of Li2S as cathode material: a DFT study», J. Phys.: Condens. Matter 33 344003, 2021.
  • R. Vroemans, S.R. Ribone, J. Thomas, L. Van Meervelt, T. Ollevier, W. Dehaen, «Synthesis of homochiral sulfanyl- And sulfoxide-substituted naphthyltriazoles and study of the conformational stability», Organic and Biomolecular Chemistry, 2021, doi:10.1039/d1ob00784j.
  • C. Balbuena, M.M. Gianetti, E.R. Soulé, «A structural study and its relation to dynamic heterogeneity in a polymer glass former», Soft Matter, 2021 vol. 17.
  • C. Balbuena, M. Gianetti, E.R. Soulé, «Molecular dynamic simulations of the formation of Ag nanoparticles assisted by PVP» Physical Chemistry Chemical Physics, 2021 vol. 23.
  • V. Miguel, M.E. Sánchez-Borzone, M.E. Mariani, D.A. García, «Modulation of membrane physical properties by natural insecticidal ketones», Biophysical Chemistry, Volume 269, 2021.
  • A. Loiacono, M.J. Gomez, F.R. Negreiros, J.A. Olmos-Asar, M. M. Mariscal, G.I. Lacconi, E.A. Franceschini, «MoS2 Effect on Nickel Electrochemical Activation: An Atomistic/Experimental Approach», J Phys Chem C 125, 18640 – DOI: 10.1021/acs.jpcc.1c03067, 2021.
  • M. Mariappan Sivalingam, J.A. Olmos-Asar, E. Vinoth, T. Tharmar, M. Shkir, Z. Said, K. Balasubramanian, «Copper Oxide Nanorod/Reduced Graphene Oxide Composites for NH3 Sensing», ACS Applied Nano Materials 4, 12977 – DOI: 10.1021/acsanm.1c01831, 2021.
  • J.C. Jiménez-García, J.A. Olmos-Asar, E.A. Franceschini, M.M. Mariscal, «Effect of Nafion content and hydration level on the electrochemical area of a Pt nanocatalyst in the triple-phase boundary», Phys. Chem. Chem. Phys. 23, 27543 – DOI: 10.1039/D1CP03731E, 2021.
  • V. Scardino, M. Bollini, C.N. Cavasotto, «Combination of pose and rank consensus in docking-based virtual screening: the best of both worlds», RSC Advances 11, 35383-35391, 2021.
  • J.A. de la Rosa Abad, A. Londoño-Calderon, E.M. Bringa, G.J. Soldano, S.A. Paz, U. Santiago, S.J. Mejía-Rosales, M.J. Yacamán, M.M. Mariscal, «Soft or Hard? Investigating the Deformation Mechanisms of Au-Pd and Pd Nanocubes under Compression: An Experimental and Molecular Dynamics Study», J. Phys. Chem. C 2021, 125, 45, 25298–25306, November 4, 2021, 10.1021/acs.jpcc.1c07685.
  • I.J. Chevallier-Boutell, G.A. Monti, H. Corti, J.A. Olmos-Asar, M.B. Franzoni, R.H. Acosta, «Non-negligible interactions of alkanes with silica mesopores affect self-diffusivity: Insights from first-principles calculations», Microporous and Mesoporous Materials, Volume 326, October 2021, 111315, DOI: 10.1016/j.micromeso.2021.111315.
  • E.M. Gavilán-Arriazu, M.P. Mercer, D.E. Barraco, H.E. Hoster, E.P.M Leiva, «Voltammetric behaviour of LMO at the nanoscale: a map of reversibility and diffusional limitations», ChemPhysChem, 2021. DOI: 10.1002/cphc.202100700.
  • E.M. Gavilán-Arriazu, D.E. Barraco, E.P.M Leiva, «On how interactions influence kinetic limitations in alkali-ion batteries. Application to Li-ion intercalation into graphite through voltammetric experiments», Journal of Solid State Electrochemistry, 2021, 25, 2793–2806. DOI: 10.1007/s10008-021-05079-6.
  • C.M. Correa, D.J. Paz, A.G. Sánchez, A.N. Ruiz, N.D. Padilla, R.E. Angulo, «Redshift-space effects in voids and their impact on cosmological tests Part I: the void size function», Monthly Notices of the Royal Astronomical Society, Volume 500, Issue 1, pp.911-925, January 2021.
  • W. Yang, C.J. Ruestes, Z. Li, O.T. Abad, T.G. Langdon, B. Heiland, M. Koch, E. Arzt, M.A. Meyers, «Micro-mechanical response of ultrafine grain and nanocrystalline tantalum», Journal of Materials Research and Technology, 12, pp.1804-1815, 2021.
  • D. Insuasty, S. García, R. Abonia, B. Insuasty, J. Quiroga, M. Nogueras, J. Cobo, G.L. Borosky, K.K. Laali, «Design, synthesis, and molecular docking study of novel quinoline-based bis-chalcones as potential antitumor agents», Archiv der Pharmazie 2021, 354, e2100094.
  • F.M. Alexander, S. Fonrouge, J.L. Borioni, M. Del Pópolo, P.N. Horton, B. Hutchings, D.E. Crawford, S.L. James, «Noria and its derivatives as hosts for chemically and thermally robust Type II porous liquids», Chem. Sci., 2021,12, 14230-14240.
  • P. López, M. Cautun, D. Paz, M. Merchán, R. van de Weygaert, «Deviations from tidal torque theory: Evolution of the halo spin-filament alignment», Monthly Notices of the Royal Astronomical Society, Volume 502, Issue 4, pp.5528-5545, April 2021.
  • J. Sánchez, M. Molina, «Trading of information modalities for zero-shot classification», Proc. Winter Conf. on Applications of Computer Vision WACV 2022.
  • F. Fernandez, S.A. Paz, M. Otero, D. Barraco and E.P.M. Leiva, «Characterization of amorphous LixSi structures from ReaxFF via accelerated exploration of local minima», Physical Chemistry Chemical Physics 23 (31), 16776-16784 DOI: DOI https://doi.org/10.1039/D1CP02216D, July 2021.
  • M. Mazuecos, F.M. Luque, J. Sánchez, H. Maina, T. Vadora, L. Benotti, «Region under Discussion for visual dialog», Proceedings of the 2021 Conference on Empirical Methods in Natural Language Processing.
  • M. Mazuecos, P. Blackburn, L. Benotti, «The Impact of Answers in Referential Visual Dialog», Proceedings of the Reasoning and Interaction Conference (ReInAct 2021).
  • L. Battini, D.M. Fidalgo, D.E. Álvarez, M. Bollini, «Discovery of a Potent and Selective Chikungunya Virus Envelope Protein Inhibitor through Computer-Aided Drug Design», ACS Infectious Diseases, 2021.
  • A. Ruderman, S. Smrekar, M.V. Bracamonte, E.N. Primo, G.L. Luque, J. Thomas, E. Leiva, G.A. Monti, D.E. Barraco, F. Vaca Chávez, «Unveiling the stability of Sn/Si/graphite composites for Li-ion storage by physical, electrochemical and computational tools», Physical Chemistry Chemical Physics 23(5) DOI: 10.1039/D0CP05501H, January 2021.
  • D.C. Pinilla Peña, E. N. Ruiz Pereyra, G. Firpo, N. Ceballos, F. Fülöp, Z. Szakonyi, A.G. Iriarte, W.J. Peláez, «Flash Vacuum Pyrolysis (FVP) of cis-N-phenyl-hexahydro-2H- benzo[d][1,3]oxazin-2-imine and thiazin-2-imine derivatives», EuroJOC, 10.1002/ejoc.202001613, jan 2021.
  • E. del V. Gómez, S. Amaya-Roncancio, L.B. Avalle, M.C. Gimenez, «DFT Study of adsorption and diffusion of H2O and related species on Cu(100) surfaces», Surface Science, Volume 714, December 2021, 121920.
  • M. Caparotta, D. Masone, «Cholesterol plays a decisive role in tetraspanin assemblies during bilayer deformations», Biosystems, Volume 209, 104505, 2021.
  • M. Caparotta, M. Puiatti, D. Masone, «Artificial stabilization of the fusion pore by intra-organelle styrene-maleic acid copolymers», Soft Matter, 2021, vol. 17 p.8314-8321.
  • R. De Propris; M.J. West, F. Andrade-Santos, C. Ragone-Figueroa, E. Rasia, W. Forman, C. Jones, R. Kipper, S. Borgani, D.G. Lambas, E. Romashkova, K.C. Patra, «Brightest cluster galaxies: the centre can(not?) hold», Monthly Notices of the Royal Astronomical Society, Volume 500, Issue 1, 2021.
  • A.L. Reviglio, F.A. Martínez, M.D.A. Montero, Y. Garro-Linck, G.A. Aucar, N.R. Sperandeo, G.A. Monti, «Accurate location of hydrogen atoms in hydrogen bonds of tizoxanide from the combination of experimental and theoretical models», RSC Adv., 2021,11, 7644-7652.
  • S.S. Saini, M.F. Martini, «A green hybrid microextraction for sensitive determination of bisphenol A in aqueous samples using three different sorbents: Analytical and computational studies», 2021. Microchemical Journal 160, 105612.
  • D.M. Arciniegas Jaimes, S. Raviolo, J.M. Carballo, N. Bajales, J. Escrig, «Wave reversion mode stability as a function of diameter and wall thickness for permalloy and nickel nanotubes», Journal of Magnetism and Magnetic Materials 523, 2021, 167578.
  • T. Gallardo, C. Beaugé, C.A. Giuppone. «Semianalytical model for planetary resonances-Application to planets around single and binary stars.» Astronomy & Astrophysics 646 (2021): A148.
  • C.N. Cavasotto, J.I. Di Filippo, «In silico Drug Repurposing for COVID-19: Targeting SARS-CoV-2 Proteins through Docking and Consensus Ranking», Mol Inform. 40(1):e2000115, 2021.
  • C.M. Clemente, M.I. Freiberger, S. Ravetti, D.M. Beltramo, A.G. Garro, «An in silico analysis of Ibuprofen enantiomers in high concentrations of sodium chloride with SARS-CoV-2 main protease», Journal of Biomolecular Structure and Dynamics, DOI: 10.1080/07391102.2021.1872420, 2021.
    Divulgación: Demuestran la eficacia del ibuprofeno inhalable contra la propagación del coronavirus, TELAM.
  • R. Casal, L.E. Di Persia, G. Schlotthauer, «Classifying sleep–wake stages through recurrent neural networks using pulse oximetry signals», Biomedical Signal Processing and Control, Volume 63, January 2021.
  • R. R. Casal, L.E. Di Persia, G. Schlotthauer. «Automatic sleep staging from pulse oximeter using RNN.» In 2021 29th European Signal Processing Conference (EUSIPCO), pp. 965-969. IEEE, 2021.
  • M. Valente, D. Chacón, F. Mattea, R. Meilij, P. Pérez, M. Romero, I. Scarinci, J. Vedelago, F. Vitullo, A. Wolfel. «Linear energy transfer characterization of five gel dosimeter formulations for electron and proton therapeutic beams.» Applied Radiation and Isotopes 178 (2021): 109972.
  • L.M. Farigliano, P.A. Paredes-Olivera, E.M. Patrito. «Oxidative etching of S-vacancy defective MoS 2 monolayer upon reaction with O 2.» Physical Chemistry Chemical Physics 23, no. 17 (2021): 10225-10235.
  • J.P. Cerutti, V. Aiassa, M.A. Fernández, M.R. Longhi, M.A. Quevedo, A. Zoppi. «Structural, physicochemical and biological characterization of chloramphenicol multicomponent complexes.» Journal of Molecular Liquids 331 (2021): 115761.
  • E.D. Farias, M.E. Zoloff Michoff, V. Sueldo Occello, V. Brunetti, M.C.G. Passeggi, T. Glatzel. «KPFM and DFT as tools to correlate the charge distribution and molecular orientation of dendritic adsorbates on different surfaces.» Applied Surface Science 565 (2021): 150552.
  • D.K. Jacquelín, F.A. Soria, P.A. Paredes-Olivera, E.M. Patrito. «Reactive Force Field-Based Molecular Dynamics Simulations on the Thermal Stability of Trimesic Acid on Graphene: Implications for the Design of Supramolecular Networks.» ACS Applied Nano Materials 4, no. 9 (2021): 9241-9253.
  • I. Marini, S. Borgani, A. Saro, G.L. Granato, C. Ragone-Figueroa, B. Sartoris, K. Dolag, G. Murante, A. Ragagnin, Y. Wang. «Velocity dispersion of brightest cluster galaxies in cosmological simulations.» Monthly Notices of the Royal Astronomical Society 507, no. 4 (2021): 5780-5795.

2020

  • R.E. Domínguez, A. Anzani, M. Berasategui, L. Lanfri, M.A. Burgos Paci, W.J. Peláez, G.A. Argüello, A.G. Iriarte, «Elucidation of the photodegradation mechanism of CCl3C(O)NH2, CClF2C(O)NH2 and CF3C(O)NH2 in solid state (266 nm) and solution (254 nm). Experimental and theoretical studies», J. Photoch. Photobiol. A. 393 (2020)112415.
  • J.A. Vila, A.G. Iiarte, M.S. Chiappero, F.E. Malanca, «Thermal Decomposition of CF C ( O ) OONO ( x = 2 , 3 , 4 )», J. Phys. Chem. A. 124(2020)6363.
  • N. Almeira, O.V. Billoni, and J.I. Perotti, «Scaling of percolation transitions on Erdös-Rényi networks under centrality-based attacks», Phys. Rev. E 10, 012306 (2020).
  • L. Bassini, E. Rasia, S. Borgani, G.L. Granato, C. Ragone-Figueroa, V. Biffi, A. Ragagnin, K. Dolag, W. Lin, G. Murante, N.R. Napolitano, G. Taffoni, L. Tornatore, Y. Wang, «The DIANOGA simulations of galaxy clusters: characterising star formation in protoclusters», Astronomy & Astrophysics, Volume 642, 2020.
  • L. Pereyra, M.A. Sgró, M. Merchán, F. Stasyszyn, D. Paz, «Detection and analysis of cluster-cluster filaments», MNRAS.499.4876P, 2020.
  • A. Rost, F. Stasyszyn, L. Pereyra, H.J. Martínez, «A comparison of cosmological filaments catalogues», MNRAS.493.1936R, 2020.
  • M. Montesinos, J. Garrido-Deutelmoser, J. Olofsson, C.A. Giuppone, J. Cuadra, A. Bayo, M. Sucerquia, N. Cuello, «Dust trapping around Lagrangian points in protoplanetary disks», Astronomy and Astrophysics 2020, 642, A224.
  • N.D. Aagaard, J.C. Azcárate, J.A. Olmos-Asar, M.M. Mariscal, J. Solla-Gullón, E. Zelaya, M.H. Fonticelli, «Mechanistic Framework for the Formation of Different Sulfur Species by Electron Irradiation of n-Dodecanethiol Self-Assembled Monolayers on Au(111) and Au(100)», J. Phys. Chem. C 2020, 124, 41, 22591–22600.
  • J.C. Jiménez-García, J.A. Olmos-Asar, E.E. Franceschini, M.M. Mariscal, «Electrochemical area of graphene-supported metal nanoparticles from an atomistic approach», Journal of Applied Electrochemistry, 2020 50, 421–429.
  • I. Felsztyna, M.E. Sánchez-Borzone, V. Miguel, D.A. García, «The insecticide fipronil affects the physical properties of model membranes: A combined experimental and molecular dynamics simulations study in Langmuir monolayers», Biochimica et Biophysica Acta (BBA) – Biomembranes, Volume 1862, Issue 10, 2020.
  • G.L. Borosky, K.K. Laali, «Recent advances in the development of ‘curcumin inspired’ compounds as new therapeutic agents» (Mini-Review), Mini-Reviews in Medicinal Chemistry 2020, 20, 1543-1558.
  • K.K. Laali, A.T. Zwarycz, N. Beck, G.L. Borosky, M. Nukaya, G.D. Kennedy, «Curcumin conjugates of non-steroidal anti-inflammatory drugs: synthesis, structures, anti-proliferative assays, computational docking, and inflammatory response», ChemistryOpen 2020, 9, 822-834.
  • S.M. Sutar, H.M. Savanur, R.G. Kalkhambkar, G.L. Borosky, G. Aridoss, K.K. Laali, «Ionic liquid catalyzed Ritter reaction/Pd-catalyzed directed ortho-arylation; facile access to diverse libraries of biaryl-amides from aryl-nitriles», Tetrahedron Letters 2020, 61, 152553.
  • G.L. Borosky, «Alkaline phosphatases: in silico study on the catalytic effect of conserved active site residues using human placental alkaline phosphatase (PLAP) as a model protein», Journal of Chemical Information and Modeling 2020, 60, 6228.6241.
  • L.M. Farigliano, M.A. Villarreal, E.P.M. Leiva, S.A. Paz, «Thermodynamics of Nanoparticle Coalescence at Different Temperatures via Well-Tempered Metadynamics», Journal of Physical Chemistry C, 10.1021/acs.jpcc.0c07619, 2020.
  • M. Caparotta, C.N. Tomes, L.S. Mayorga, D. Masone, «The Synaptotagmin-1 C2B Domain Is a Key Regulator in the Stabilization of the Fusion Pore», Journal Of Chemical Theory And Computation (JCTC), https://doi.org/10.1021/acs.jctc.0c00734, 2020.
  • J. Torres Díaz, G.B. Grad, C.D. Venencia, E.V. Bonzi, «A novel and fast methodology to calculate doses in LDR brachytherapy», Applied Radiation and Isotopes 166 (2020) 109394.
  • M. Mazuecos, A. Testoni, R. Bernardi, L. Benotti, «On the role of effective and referring questions in GuessWhat?!», Proceedings of the First Workshop on Advances in Language and Vision Research, 2020.
  • S. Raviolo, D. M. Arciniegas Jaimes, N. Bajales, J. Escrig, «Wave reversal mode: a new magnetization reversal mechanism in magnetic nanotubes», Journal of Magnetism and Magnetic Materials 497, 2020.
  • S. Raviolo, A. Pereira, D. M. Arciniegas Jaimes, J. Escrig, N. Bajales, «Angular dependence of the magnetic properties of Permalloy nanowire array: A comparative analysis between experiment and simulation», Journal of Magnetism and Magnetic Materials 499, 2020.
  • M. Sosa-Pivatto, G.A. Camps, M.C. Baranzelli, A. Espíndola, A.N. Sérsic, A. Cosacov, «Connection, isolation and reconnection: Quaternary climatic oscillations and the Andes shaped the phylogeographical patterns of the Patagonian bee Centris cineraria (Apidae)», Biological Journal of the Linnean Society, 2020.
  • M.P. Ronco, M.R. Schreiber, C.A. Giuppone, D. Veras, J. Cuadra, O.M. Guilera, «How Jupiters Save or Destroy Inner Neptunes around Evolved Stars», The Astrophysical Journal Letters, Volume 898, Number 1, 2020.
    Divulgación: UNCiencia, Comunicación OAC, Página 12.
  • M.I. Rojas, O. Andreussi, C.G. Gomez, L.B. Avalle, «Kinetics and Mechanism of the Hydrogen Peroxide Reduction Reaction on a Graphite Carbon Nitride Sensor», The Journal of Physical Chemistry C 124 (1) 336-346. https://doi.org/10.1021/acs.jpcc.9b07315
  • S.A. Rodríguez, M.T. Baumgartner, «Betanidin pKa Prediction Using DFT Methods», ACS OMEGA 2020. http://doi.org/10.1021/acsomega.0c00904.
  • J.I. Perotti, N. Almeira, F. Saracco, «Towards a generalization of information theory for hierarchical partitions», Phys.Rev.E 101, 062148, junio 2020.
  • F.A. Soria, E.M. Patrito, «How to Avoid the Oxidation of Silicene/Ag(111)? Reaction Mechanisms of O2 with Chlorinated Silicene», J.Phys.Chem. C 2020, 124, 13, 7327–7333.
  • E.M. Gavilán-Arriazu, J.M. Hümöller, O.A. Pinto, B.A. López de Mishima, E.P.M. Leiva, O.A. Oviedo, «Fractional and integer stages of lithium ion-graphite systems. The role of electrostatic and elastic contributions», Phys. Chem. Chem. Phys. Accepted, (2020). doi:10.1039/D0CP01886D
  • E.M. Gavilán-Arriazu, M.P. Mercer, O.A. Pinto, O.A. Oviedo, D.E. Barraco, H.E. Hoster, E.P.M. Leiva, «Numerical simulations of cyclic voltammetry for lithium-ion intercalation in nanosized systems: finiteness of diffusion versus electrode kinetics», J. Solid State Electrochem. (2020). doi:10.1007/s10008-020-04717-9
  • E.M. Gavilán-Arriazu, M.P. Mercer, O.A. Pinto, O.A. Oviedo, D.E. Barraco, H.E. Hoster, E.P.M. Leiva, «Effect of Temperature on The Kinetics of Electrochemical Insertion of Li-Ions into a Graphite Electrode Studied by Kinetic Monte Carlo», J. Electrochem. Soc. 167 (2020) 13533. doi:10.1149/2.0332001JES
  • S. Smrekar, M.E. Zoloff Michoff, J.E. Thomas, C.A. Calderón, L.M. Farigliano, A. Visintin, E.P.M. Leiva, D.E. Barraco «On the effect of the carbonaceous substrate in the nucleation of Sn nanoparticles for Li-ion anodes: experiments and first principles calculations», Journal of Solid State Electrochemistry, 2018, 22, 1721–1733.
  • A. Sahade, M. Cécere, G. Krause, «Influence of Coronal Holes on CME Deflections: Numerical Study», The American Astronomical Society, junio 2020.
    Divulgación: IATE-OAC, Periferia Ciencia.
  • C.N. Cavasotto, J.I. Di Filippo, «In silico Drug Repurposing for COVID-19: Targeting SARS-CoV-2 Proteins through Docking and Quantum Mechanical Scoring», ChemRxiv, https://doi.org/10.26434/chemrxiv.12110199, 2020.
  • C.N. Cavasotto, M.G. Aucar, «High-throughput docking using quantum mechanical scoring», Molecular Front Chem., 8:246, 2020.
  • C.N. Cavasotto, «Binding Free Energy Calculation using Quantum Mechanics Aimed for Drug Lead Optimization», Methods Mol. Biol., 2114:257-268, 2020.
  • M.G. Aucar, C.N. Cavasotto, «Molecular Docking Using Quantum Mechanical Methods», Methods Mol.Biol., 2114:269-284, 2020.
  • M. Caparotta, D. Bustos, D. Masone, «Order-disorder skewness in alpha-synuclein: a key mechanism to recognize membrane curvature», Phys. Chem. Chem. Phys. 2020. vol. 22, (9), pp 5255-5263. The Royal Society of Chemistry. doi 10.1039/C9CP04951G.
  • A.V. Dan Córdoba, V. Aiassa, M.R. Longhi, M.A. Quevedo, A. Zoppi. «Improved activity of rifampicin against biofilms of Staphylococcus aureus by multicomponent complexation.» AAPS PharmSciTech 21, no. 5 (2020): 1-13.
  • M.S. Faillace, A.P. Silva, A.L. Alves Borges Leal, L. Muratori da Costa, H.M. Barreto, W.J. Peláez. «Sulfated and Oxygenated Imidazoline Derivatives: Synthesis, Antioxidant Activity and Light‐Mediated Antibacterial Activity.» ChemMedChem 15, no. 10 (2020): 851-861.
  • M.D.P. Martínez, R.C. Buceta. «Energetic analysis of disorder effects in an artificial spin ice with dipolar interactions.» Journal of Physics: Condensed Matter 32, no. 28 (2020): 285801.

2019

  • L. Bassini, E. Rasia, S. Borgani, C. Ragone-Figueroa, V. Biffi, K. Dolag, M. Gasparini, G.L. Granato, , G. Murante, G. Taffoni, L. Tornatore, «Black hole mass of central galaxies and cluster mass correlation in cosmological hydro-dynamical simulations», Astronomy & Astrophysics, Volume 630, 2019.
  • C.A. Giuppone, N. Cuello, «Parametric study of polar congurations around binaries», Journal of Physics: Conference Series 1365, 2019.
  • E.S. Leal, N.S. Adler, G.A. Fernández, L.G. Gebhard, L. Battini, M.G. Aucar, M. Videla, M.E. Monge, A. Hernández de los Ríos, J.A. Acosta Dávila, M.L. Morell, S.M. Cordo, C.C. García, A.V. Gamarnik, C.N. Cavasotto, M. Bollini, «De novo design approaches targeting an envelope protein pocket to identify small molecules against dengue virus», Eur.J.Med.Chem, 182:111628, 2019.
  • J. Frau, M. Teruel, L. Alonso Alemany, S. Villata. «Different Flavors of Attention Networks for Argument Mining». Proceedings de la conferencia FLAIRS-32, Florida, Estados Unidos, 2019.
  • M. Teruel, L. Alonso Alemany. «Early Dropout Prediction with Neural Co-embeddings». Proceedings de la conferencia FLAIRS-32, Florida, Estados Unidos, 2019.
  • L. Andrini, G.J. Soldano, M.M. Mariscal, F.G. Requejo, Y. Joly, «Structure stability of free copper nanoclusters: FSA-DFT Cu-building and FDM-XANES study», Journal of Electron Spectroscopy and Related Phenomena 235, (2019)1-7.
  • S.R. Martinez, C.C. Pavani, M.S. Baptista , M.C. Becerra, M.A. Quevedo, S.R. Ribone, «Identification of the potential biological target of N-benzenesulfonyl-1,2,3,4-tetrahidroquinoline compounds active against gram-positive and gram-negative bacteria», J. Biomolec. Struc. and Dynam. doi.org/10.1080/07391102.2019.1633410.
  • F.R. Negreiros, Th. Obermüller, M. Blatnik, M. Mohammadi, A. Fortunelli, F.P. Netzer, S. Surnev, «Ultrathin WO3 Bilayer on Ag(100): A Model for the Structure of 2D WO3 Nanosheets», J. Phys. Chem. C 123, 27584-27593 (2019) – 10.1021/acs.jpcc.9b07990.
  • F.R. Negreiros, G.J. Soldano, S. Fuentes, T. Zepeda, M.J. Yacamánc, M.M. Mariscal, «The unexpected effect of vacancies and wrinkling on the electronic properties of MoS2 layers», Physical Chemistry Chemical Physics 21, 24731-24739 (2019) – 10.1039/C9CP04347K.
  • J.A. Olmos-Asar, M.M. Mariscal, «Avoiding oxidation with coating: graphene protected magnesium surfaces», Physical Chemistry Chemical Physics 21 (34), 18660-18666, 2019.
  • E.M. Gavilán-Arriazua, O.A. Pinto, B.A. López de Mishima, D.E. Barraco, O.A. Oviedo, E.P.M. Leiva, «Kinetic Monte Carlo applied to the electrochemical study of the Li-ion graphite system», Electrochimica Acta, available online 6 December 2019, 135439.
  • P. López, M.E. Merchán, D.J. Paz, «Deviations from tidal torque theory: environment dependences on halo angular momentum growth», Monthly Notices of the Royal Astronomical Society, Volume 485, Issue 4, p.5244-5255, June 2019.
  • V. Miguel, M.A. Villarreal, D.A. García, «Effects of gabergic phenols on the dynamic and structure of lipid bilayers: A molecular dynamic simulation approach», PLoS ONE 14(6): e0218042. https://doi.org/10.1371/journal.pone.0218042, June 2019.
  • P. Céspedes, E. Rufeil-Fiori, P.A. Bouvrie, A.P. Majtey, C. Cormick, «Description of composite bosons in discrete models», Phys. Rev. A 2019, 100, 012309.
  • M. Zarepour, J.I. Perotti. O.V. Billoni, D.R. Chialvo, S.A. Cannas, «Universal and non universal neural dynamics on small world connectomes: a finite size scaling analysis», Physical review E 100, 052138 (2019),
    e-print arXiv:1905.05280, doi: 10.1103/PhysRevE.100.052138.
  • M. Sucerquia, J. Alvarado-Montes, J. Zuluaga, N. Cuello, C.A. Giuppone, «Ploonets: formation, evolution, and detectability of tidally detached exomoons», Monthly Notices of the Royal Astronomical Society, 489 2313S, 2019.
    Divulgación: Comunicación OAC, Clarín, Canal U, Canal 12.
  • N. Cuello, C.A. Giuppone, «Stability and dynamics of misaligned circumbinary discs», 2019, A&A, https://doi.org/10.1051/0004-6361/201833976
  • M.C. Ruete, V.E.P. Zarelli, D. Masone, M. de Paola, D.M. Bustos, C.N. Tomes, «A connection between reversible tyrosine phosphorylation and SNARE complex disassembly activity of N-ethylmaleimide-sensitive factor unveiled by the phosphomimetic mutant N-ethylmaleimide-sensitive factor-Y83E», Mol Hum Reprod. 2019.
  • R. Abonia, L.F. Gutiérrez, B. Insuasty, J. Quiroga, K.K. Laali, C. Zhao, G.L. Borosky, S.M. Horwitz, S.D. Bunge, «Catalyst-free assembly of giant tris(heteroaryl)methanes: synthesis of novel pharmacophoric triads and model sterically crowded tris(heteroaryl/aryl)methyl cation salts», Beilstein Journal of Organic Chemistry 2019, 15, 642-654.
  • G.L. Borosky, K.K. Laali, M. Mascal, «Phospha- and arsa-bridged cyclononatetraenides: novel zwitterionic 10π aromatic hemispheres», New Journal of Chemistry 2019, 43, 6267-6273.
  • K.K. Laali, A.T. Zwarycz, S.D. Bunge, G.L. Borosky, M. Nukaya, G.D. Kennedy, «Deuterated curcuminoids: synthesis, structures, computational/docking and comparative cell viability assay against colorectal cancer», ChemMedChem 2019, 14, 1173-1184.
  • E.R. González, G.B. Grad, E.V. Bonzi, «Influence of the sample density in γ spectrometry», Applied Radiation and Isotopes 152 (2019) 86–90.
  • C.M. Correa, D.J. Paz, N.D. Padilla, A.N. Ruiz, R.E. Angulo, A.G. Sánchez, «Non-fiducial cosmological test from geometrical and dynamical distortions around voids», Monthly Notices of the Royal Astronomical Society, Volume 485, Issue 4, June 2019, Pages 5761–5772.
  • V.H. Purrello, J.L. Iguain, A.B. Kolton, «Roughening of the anharmonic Larkin model», Physical Review E 99, 032105 (2019)
  • M.F. Quevedo, M.A. Bustos, D. Masone, C.M. Roggero, D.M. Bustos, C.N. Tomes, «Grab recruitment by Rab27A-Rabphilin3a triggers Rab3A activation in human sperm exocytosi», Biochimica et Biophysica Acta-Molecular Cell Research, 2019 vol. 1866 p. 612 – 622.
  • L.F. Gutiérrez Marcantoni, J. Tamagno, S. Elaskar, «A numerical study on the impact of chemical modeling on simulating methane-air detonations», Fuel Volume 240, 15 March 2019, Pages 289-298.
  • D. Masone, D.M. Bustos, «Transmembrane domain dimerization induces cholesterol rafts in curved lipid bilayers», Physical Chemistry Chemical Physics (PCCP). DOI: 10.1039/C8CP06783J. Advance Article 2019.
  • M.D. Santi, C. Bouzidi, N.S. Gorod, M. Puiatti, S. Michel, R. Grougnet, M.G. Ortega, «In vitro biological evaluation and molecular docking studies of natural and semisynthetic flavones from Gardenia oudiepe (Rubiaceae) as tyrosinase inhibitors», Bioorganic Chemistry 2019, 82, 241-245.
  • G. Firpo, M.V. Cooke, W.J. Peláez, G.M. Chans, G.A. Argüello, E. Gómez, C. Alvarez‐Toledano. «Rearomatization of trifluoromethyl sulfonyl dihydropyridines: Thermolysis vs photolysis.» Journal of Physical Organic Chemistry 32, no. 1 (2019): e3789.
  • O.A. Douglas-Gallardo, M. Berdakin, T. Frauenheim, C.G. Sánchez. «Plasmon-induced hot-carrier generation differences in gold and silver nanoclusters.» Nanoscale 11, no. 17 (2019): 8604-8615.
  • M.J. Ferronato, D.J. Obiol, E.N. Alonso, J.A. Guevara, S.M. Grioli, M. Mascaró, M.L. Rivadulla et al. «Synthesis of a novel analog of calcitriol and its biological evaluation as antitumor agent.» The Journal of Steroid Biochemistry and Molecular Biology 185 (2019): 118-136.
  • M.D. Santi, M.A. Peralta, M. Puiatti, J.L. Cabrera, M.G. Ortega. «Melanogenic inhibitory effects of Triangularin in B16F0 melanoma cells, in vitro and molecular docking studies.» Bioorganic & Medicinal Chemistry 27, no. 16 (2019): 3722-3728.
  • M. Berdakin, O.A. Douglas-Gallardo, C.G. Sanchez. «Interplay between Intra-and Interband Transitions Associated with the Plasmon-Induced Hot Carrier Generation Process in Silver and Gold Nanoclusters.» The Journal of Physical Chemistry C 124, no. 2 (2019): 1631-1639.
  • J.P. Cerutti, M.A. Quevedo, N. Buhlman, M.R. Longhi, A. Zoppi. «Synthesis and characterization of supramolecular systems containing nifedipine, β-cyclodextrin and aspartic acid.» Carbohydrate polymers 205 (2019): 480-487.
  • N. Arisnabarreta, P. Paredes-Olivera, F.P. Cometto, E.M. Patrito. «Growth of Layered Copper–Alkanethiolate Frameworks from Thin Anodic Copper Oxide Films.» The Journal of Physical Chemistry C 123, no. 28 (2019): 17283-17295.
  • N. Cuello, C.A. Giuppone. «Planet formation and stability in polar circumbinary discs.» Astronomy & Astrophysics 628 (2019): A119.
  • C. Balbuena, M.M. Gianetti, E.R. Soulé. «Static and dynamic correlation lengths in supercooled polymers.» The Journal of Chemical Physics 150, no. 23 (2019): 234508.

2018

  • P.G. Celayes, M.A. Domínguez. «Prediction of user retweets based on social neighborhood information and topic modelling.» Mexican International Conference on Artificial Intelligence. Springer, Cham, 2018.
  • M. Teruel, C. Cardellino, F. Cardellino, L. Alonso Alemany, S. Villata. «Legal text processing within the MIREL project». Proceedings de Workshop on Language Resources and Technologies for the Legal Knowledge Graph, parte de la conferencia LREC, en Miyazaki, Japón, 2018.
  • M. Teruel, C. Cardellino, F. Cardellino, L. Alonso Alemany, S. Villata. «Increasing Argument Annotation Reproducibility by Using Inter-annotator Agreement to Improve Guidelines». Proceedings de la 11th International Conference on Language Resources and Evaluation (LREC), Miyazaki, Japón, 2018.
  • F.A. Soria, W. Zhang, P.A. Paredes-Olivera, A.C.T. van Duin, E.M. Patrito, «Si/C/H ReaxFF Reactive Potential for Silicon Surfaces Grafted with Organic Molecules», J. Phys. Chem. C, 2018, 122 (41), pp 23515–23527.
  • J. Sánchez, F. Luque, L. Lichtenzstein, «A structured listwise approach to learning to rank for image tagging», Proc. ECCV 1st Multimodal Learning and Applications Workshop, Münich, Septiembre 2018.
  • M. Molina, J. Sánchez, «Zero-shot learning with partial attributes», Proc. Int. Symp. On Intelligent Computing Systems, Mérdida, Mexico, Febrero 2018.
  • C. Balbuena, M.M. Gianetti, E.R. Soulé, «Looking at the dynamical heterogeneity in a supercooled polymer system through isoconfigurational ensemble», The Journal of Chemical Physics 149, 094506 (2018).
  • M.F. Matus, M. Ludueña, C. Vilos, I. Palomo, M.M. Mariscal, «Atomic-level characterization and cilostazol affinity of poly (lactic acid) nanoparticles conjugated with differentially charged hydrophilic molecules», Beilstein Journal of Nanotechnology (2018) 9 (1), 1328-1338.
  • O.A. Douglas-Gallardo, M.A. Burgos-Paci, R. Mendoza-Cruz, K.G. Putnam, M.J. Arellano-Jiménez, M. José-Yacamán, M.M. Mariscal, V.A. Macagno, C.G. Sánchez, M.A. Pérez, «A novel one-pot room-temperature synthesis route to produce very small photoluminescent silicon nanocrystals», J Nanopart Res (2018) 20:85.
  • Z. Zou, V. Carnevali, M. Jugovac, L.L. Patera, A. Sala, M. Panighel, C. Cepek, G. Soldano, M.M. Mariscal, M. Peressi, G. Comelli, C. Africh, «Graphene on nickel (100) micrograins: Modulating the interface interaction by extended moiré superstructures», Carbon. (2018) 130, 441-447.
  • J.M. López Martí, N.J. English, M.G. Del Pópolo, «Elucidating mysteries of phase-segregated membranes: mobile-lipid recruitment facilitates pores’s passage to the fluid phase», Phys.Chem.Chem.Phys., 2018, 20, 19234-19239.
  • M.A. Via, J. Klug, N. Wilke, L.S. Mayorga, M.G. Del Pópolo, «Interfacial electrostatic potential modulates the insertion of cell-penetrating-peptides into lipid bilayers», Phys. Chem. Chem. Phys., (2018), 20, 5180-5189.
  • G.B. Grad, E.R. González, J. Torres Dı́az, E.V. Bonzi, «Analysis of Electronic Structure and X-ray Absorption and Emission Spectra in MgO within the FP-LAPW Method», Journal of Materials Science Research and Reviews 1(3): 1-14, 2018; Article no. JMSRR.43380.
  • E. Gonzalez, R. Mainardi, G.B. Grad, E.V. Bonzi, «A methodology to determine natural radioactivity by gamma spectrometry without using calibrated standard samples», Applied Radiation and Isotopes 125 (2017) 48-52.
  • G.B. Grad, E.V. Bonzi, «Analysis of X-ray absorption spectra of the K and L 2,3 edges of GaN within the FP-LAPW method», Applied Radiation and Isotopes 110 (2016) 244–250.
  • L. Jimenez, M. Puiatti, F. Brigante, K. Crespo Andrada, D. Andrada, R. Priefer, R. Rossi, A. Pierini, «Photoinduced Electron Transfer Nucleophilic Substitution of Halo and di-Halo Cubanes», RSC Adv., 2018, 8, 39222-39230.
  • M. Teruel, L. Alonso Alemany, «Co-embeddings for Student Modeling in Virtual Learning Environments», Proceedings of the 26th Conference on User Modeling, Adaptation and Personalization (UMAP18), 2018.
  • S.A. Paz, L. Maragliano, C.F. Abrams, «Effect of Intercalated Water on Potassium Ion Transport through Kv1. 2 Channels Studied via On-the-Fly Free-Energy Parametrization», Journal of chemical theory and computation 14 (5), 2743-2750, 2018.
  • C. Adouama, M.E. Budén, W.D. Guerra, M. Puiatti, B. Joseph, S.M. Barolo, R.A. Rossi, M. Médebielle, «Room-temperature and transition-metal-free intramolecular α-arylation of ketones: A mild access to tetracyclic indoles and 7-azaindoles.» Organic letters 21, no. 1 (2018): 320-324.
  • Calderoli, P. A., Espinola, F. J., Dionisi, H. M., Gil, M. N., Jansson, J. K., & Lozada, M. «Predominance and high diversity of genes associated to denitrification in metagenomes of subantarctic coastal sediments exposed to urban pollution.» PloS one 13.11 (2018): e0207606.
  • P.A. Calderoli, F.J. Espinola, H.M. Dionisi, M.N. Gil, J.K. Jansson, M. Lozada, «Predominance and high diversity of genes associated to denitrification in metagenomes of subantarctic coastal sediments exposed to urban pollution», PloS one 13.11 (2018): e0207606.
  • V. Miguel, M.E. Sánchez-Borzone, D.A. García, «Interaction of gabaergic ketones with model membranes: a molecular dynamics and experimental approach». BBA biomembranes Aug;1860(8):1563-1570. doi: 10.1016/j.bbamem.2018.05.012
  • F. Carrasco, C. Palenzuela, O. Reula, «Pulsar magnetospheres in General Relativity», Phys. Rev. D 98, 023010 (2018).
  • E.M. Schenfeld, S.R. Ribone, M.A. Quevedo, «Stability and plasmatic protein binding of novel zidovudine prodrugs: Targeting site ii of human serum albumin», European Journal of Pharmaceutical Sciences, 115, 10.1016/j.ejps.2018.01.024, 2018.
  • M.A. Quevedo, A. Zoppi, «Current trends in molecular modeling methods applied to the study of cyclodextrin complexes», Journal of Inclusion Phenomena and Macrocyclic Chemistry, 2018.
  • K. Karypidou, S.R. Ribone, M.A. Quevedo, L. Persoons, C. Pannecouque, C. Helsen, F. Claessens, W. Dehaen, «Synthesis, biological evaluation and molecular modeling of a novel series of fused 1, 2, 3-triazoles as potential anti-coronavirus agents», Bioorganic & medicinal chemistry letters, 28, 21, 2018.
  • M.J. Ferronato, D.J. Obiol, E.N. Alonso, J.A. Guevara, S.M. Grioli, M. Mascaró, M.L. Rivadulla, A. Martínez, G. Gómez, Y. Fall, «Synthesis of a novel analog of calcitriol and its biological evaluation as antitumor agent», The Journal of steroid biochemistry and molecular biology, 2018.
  • M.J. Ferronato, E.N. Alonso, D.G. Salomón, M.E. Fermento, N.A. Gandini, M.A. Quevedo, E. Mascaró, C. Vitale, Y. Fall, M.M. Facchinetti, «Antitumoral effects of the alkynylphosphonate analogue of calcitriol EM1 on glioblastoma multiforme cells», The Journal of steroid biochemistry and molecular biology, 178, 2018.
  • M. Romanini, E. Mitsari, P. Tripathi, P. Serra, M. Zuriaga, J. Tamarit, R. Macovez, «Simultaneous Orientational and Conformational Molecular Dynamics in Solid (1,1,2)-Trichloroethane», The Journal of Physical Chemistry C 122, 5774 (2018), DOI: 10.1021/acs.jpcc.7b12469.
  • K.K. Laali, W.J. Greves, S.J. Correa-Smits, A.T. Zwarycz, S.D. Bunge, G.L. Borosky, A. Manna, A. Paulus, A. Chanan-Khan, «Novel fluorinated curcuminoids and their pyrazole and isoxazole derivatives: synthesis, structural studies, computational/docking and in-vitro bioassay», Journal of Fluorine Chemistry 2018, 206, 82-98.
  • G.L. Borosky, S. Stavber, K.K. Laali, «Iodine activation of alcohols: a computational study», Topics in Catalysis 2018, 61, 636-642.
  • K.K. Laali, W.J. Greves, A.T. Zwarycz, S.J. Correa Smits, R. Troendle, G.L. Borosky, S. Akhtar, A. Manna, A. Paulus, A. Chanan-Khan, M. Nukaya, G.D. Kennedy, «Synthesis, computational docking study, and biological evaluation of a library of heterocyclic curcuminoids with remarkable anti-tumor activity», ChemMedChem 2018, 13, 1895-1908.
  • C.R. Medrano, C.G. Sánchez, «Trap-Door-Like Irreversible Photoinduced Charge Transfer in a Donor-Acceptor Complex», (2018) Journal of Physical Chemistry Letters, 9 (12), pp. 3517-3524.
  • C. Mansilla Wettstein, C.G. Sánchez, «Characterization of ZnO as substrate for DSSC», (2018) Physical Chemistry Chemical Physics, 20 (34), pp. 21910-21916.
  • D.M. Marquez, C.G. Sánchez, «Quantum efficiency of the photo-induced electronic transfer in dye-TiO<inf>2</inf> complexes», (2018) Physical Chemistry Chemical Physics, 20 (41), pp. 26280-26287.
  • M.I. Taccone, M. Berdakin, G.A. Pino, C.G. Sánchez, «Optical properties and charge distribution in rod-shape DNA-silver cluster emitters», (2018) Physical Chemistry Chemical Physics, 20 (35), pp. 22510-22516.
  • E. Gjergo, G.L. Granato, G. Murante, C. Ragone-Figueroa, L. Tornatore, S. Borgani, «Dust evolution in galaxy cluster simulations», Monthly Notices of the Royal Astronomical Society, Volume 479, Issue 2, p.2588-2606, 2018.
  • C. Ragone-Figueroa, G.L. Granato, M.E. Ferraro, G. Murante, V. Biffi, S. Borgani, S. Planelles, E. Rasia, «BCG mass evolution in cosmological hydro-simulations», Monthly Notices of the Royal Astronomical Society, Volume 479, Issue 1, p.1125-1136, 2018.
  • P.S. Cappellari, G.J. Soldano, M.M. Mariscal, «A density functional study on the reactivity enhancement induced by gold in IrAu nanoalloys», RSCAdv. 2018, 8, 10450-10456 DOI: 10.1039/c7ra13347b.
  • L.L. Patera, F. Bianchini, C. Africh, C. Dri, G. Soldano, M.M. Mariscal, M. Peressi, G. Comelli, «Real-time imaging of adatom-promoted graphene growth on nickel», Science, Vol. 359, Issue 6381, pp. 1243-1246, DOI: 10.1126/science.aan8782, 2018.
    Divulgación: FCQ, La Voz del Interior, UNCiencia, CONICET.
  • D. Masone, M. Uhart, D.M. Bustos, «Bending Lipid Bilayers: A Closed-Form Collective Variable for Effective Free-Energy Landscapes in Quantitative Biology», Journal of Chemical Theory and Computation Article ASAP, DOI: 10.1021/acs.jctc.8b00012, 2018.
  • C.J. Ruestes, D. Schwen, E.N. Millán, E. Aparicio, E.M. Bringa, «Mechanical properties of Au foams under nanoindentation», Computational Materials Science, 147, 154-167, 2018.
  • I.A. Alhafez, C.J. Ruestes, H.M. Urbassek, «Size of the Plastic Zone Produced by Nanoscratching», Tribology Letters, 66(1), 20, 2018.
  • G.L. Borosky, «Computational study on the role of residue Arg166 in alkaline phosphatases», Arkivoc 2018, ii, 114-121.
  • P. Sebastianelli, P.M. Cometto, R.G. Pereyra, «Systematic Characterization of Gas Phase Binary Pre-Nucleation Complexes Containing H2SO4 + X, [ X = NH3, (CH3)NH2, (CH3)2NH, (CH3)3N, H2O, (CH3)OH, (CH3)2O, HF, CH3F, PH3, (CH3)PH2, (CH3)2PH, (CH3)3P, H2S, (CH3)SH, (CH3)2S, HCl, (CH3)Cl)]. A Computational Study», J. Phys. Chem. A, Article ASAP, DOI: 10.1021/acs.jpca.7b10205, 2018.
  • P.M. Cincotta, C.M. Giordano, J.G. Marti, C. Beauge. «On the chaotic diffusion in multidimensional Hamiltonian systems.» Celestial Mechanics and Dynamical Astronomy 130, no. 1 (2018): 1-23.
  • S. Smrekar, M.E. Zoloff Michoff, J.E. Thomas, C.A. Calderón, L.M. Farigliano, A. Visintin, E.P.M. Leiva, D.E. Barraco. «On the effect of the carbonaceous substrate in the nucleation of Sn nanoparticles for Li-ion anodes: experiments and first principles calculations.» Journal of Solid State Electrochemistry 22, no. 6 (2018): 1721-1733.
  • G. Lener, M. Otero, D.E. Barraco, E.P.M. Leiva, «Energetics of silica lithiation and its applications to lithium ion batteries», Electrochimica Acta 259 (2018): 1053-1058.
  • M.J. Ferronato, E.N. Alonso, M.E. Fermento, N.A. Gandini, M.A. Quevedo, J. Arévalo, A. López Romero, E. Mascaró, C. Vitale, A.C. Curino, M.M. Facchinetti, «Antitumoral effects of the alkynylphosphonate analogue of calcitriol EM1 on glioblastoma multiforme cells», The Journal of steroid biochemistry and molecular biology 178 (2018): 22-35.

2017

  • F.A. Soria, W.Zhang, A.C.T. van Duin, E.M. Patrito, «Thermal Stability of Organic Monolayers Grafted to Si(111): Insights from ReaxFF Reactive Molecular Dynamics Simulation», ACS Appl. Mater. Interfaces, 2017, 9 (36), pp 30969–30981.
  • X.S. Ramos, C. Charalambous, P. Benítez-Llambay, C. Beaugé, «Planetary migration and the origin of the 2:1 and 3:2 (near)-resonant population of close-in exoplanets», Astronomy & Astrophysics, Volume 602, id.A101, 11 pp. June 2017.
  • D.A. Caminos, J.I. Bardagí, M. Puiatti, A.B. Peñéñory, «Anions involved in initiation of the thermal induced SRN1 reaction for α-arylation of ketones», RSC Advances 2017, 7, 31148-31157.
  • M.E. Budén, J.I. Bardagí, M. Puiatti, R.A. Rossi, «Initiation in Photoredox C-H Functionalization Reactions. Is Dimsyl Anion a Key Ingredient?», J. Org. Chem. 2017, 82, 8325-8333. Featured article. Seleccionado para tapa Issue 16. Agosto.
  • J.L. Borioni, M. Puiatti, D. Mariano, A. Vera, A.B. Pierini, «In search of the best DFT functional for dealing with organic anionic species», Phys. Chem. Chem. Phys. 2017, 19, 9189-9198.
  • C. Charalambous, X.S. Ramos, P. Benítez-Llambay, C. Beaugé, «Orbital migration and Resonance Offset of the Kepler-25 and K2-24 systems», JPhCS 911(1), article id. 012027 (2017).
  • F.A. Stasyszyn, «The magnetic universe through vector potential SPMHD simulations», Boletín de la Asociación Argentina de Astronomía, vol. 59, p. 103-105, 2017.
  • C.J. Ruestes, I.A. Alhafez, H.M. Urbassek, «Atomistic Studies of Nanoindentation-A Review of Recent Advances», Crystals, 7(10), 293, 2017.
  • E.N. Millán, C.J. Ruestes, N. Wolovick, E.M. Bringa, «Boosting Materials Science Simulations by High Performance Computing», ENIEF 2017.
  • F.L. Carrasco, O.A. Reula, «Novel scheme for simulating the force-free equations: Boundary conditions and the evolution of solutions towards stationarity», Phys. Rev. D 96, 063006 (2017).
  • J. Klug, D. Masone, M.G. Del Pópolo, «Molecular-level insight into the binding of arginine to a zwitterionic Langmuir monolayer», RSC Advances, (2017), 7, 30862-30869.
  • J. Grossi, J.J. Kohanoff, N.J. English, E.M. Bringa, M.G. Del Pópolo, «On the Mechanism of the Iodide-Triiodide Exchange Reaction in a Solid-State Ionic Liquid», J. Phys. Chem. B, 2017, 121, 6436-6441.
  • V.V. Galassi, M.G. Del Pópolo, T.M. Fischer, N. Wilke, «A Molecular Explanation for the Abnormal Flux of Material Into a Hot Spot in Ester Monolayers», J. Phys. Chem. B, 2017, 121, 5621-5632.
  • G.L. Borosky, «Quantum mechanical study on the catalytic mechanism of alkaline phosphatases», Journal of Chemical Information and Modeling 2017, 57, 540-549.
  • G.L. Borosky, K.K. Laali, «A computational study of SF5-substituted carbocations», Journal of Fluorine Chemistry 2017, 197, 118-133.
  • L.F. Gutiérrez Marcantoni, J. Tamagno, S. Elaskar, «rhoCentralRfFoam: An OpenFOAM solver for high speed chemically active flows – Simulation of planar detonations –», Computer Physics Communications, Volume 219, 2017, Pages 209-222.
  • L.F. Gutiérrez Marcantoni, J. Tamagno, S. Elaskar, «Two-dimensional numerical simulations of detonation cellular structures in H2O2Ar mixtures with OpenFOAM®», International Journal of Hydrogen Energy, Volume 42, Issue 41, 2017, Pages 26102-26113.
  • L.M. Farigliano, S.A. Paz, E.P.M. Leiva, M.A. Villarreal, «Coalescence of Nanoclusters Analyzed by Well-Tempered Metadynamics. Comparison with Straightforward Molecular Dynamics», J. Chem. Theory Comput., 2017, 13 (8), pp 3874–3880.
  • J.M. Montes de Oca, C.A. Menéndez, S.R. Accordino, D.C. Malaspina, G.A. Appignanesi, «Studies on electrostatic interactions within model nano-confined aqueous environments of different chemical nature», European Physical Journal E 40, 78 (2017).
  • C.A. Menéndez, B. Biscussi, S. Accordino, A.P. Murray, D.C. Gerbino and G. . Appignanesi, «Design, synthesis and biological evaluation of 1,3-dihydroxyxanthone derivatives: Effective agents against acetylcholinesterase», Bioorganic Chemistry 75, 201–209 (2017).
  • S.R. Ribone, M.A. Quevedo, «Structural basis for the potent inhibition of the HIV integrase-LEDGF/p75 protein-protein interaction», Journal of Molecular Graphics and Modeling, (2017), 75, 189-198.
  • C.B. Salim Rosales, M.I. Rojas, L.B. Avalle, «Differentiated interactions in phosphate solucions: Comparing Ag(111) and Ag(100) surfaces», Journal of Electroanalytical Chemistry 799 (2017) 487-496.
  • C.G. Gomez, A.M. Silva, M.C. Strumia, L.B. Avalle, M.I. Rojas, «The Origin of High Electrocatalytic Activity of Hydrogen Peroxide Reduction Reaction by g-C3N4/HOPG Sensor», Nanoscale 9, 11170 – 11179 (2017).
  • G.E. Stutz, M. Otero, S.A. Ceppi, C.B. Robledo, G. Luque, E. Leiva, D.E. Barraco, «Intercalation stage dependence of core electronic excitations in Li-intercalated graphite from inelastic X-ray scattering», Applied Physics Letters 110, 253901 (2017). DOI: 10.1063/1.4986922.
  • C.E. Budde, P.R. D’Argenio, A. Hartmanns, «Better Automated Importance Splitting for Transient Rare Events», SETTA 2017.
  • V.H. Purrello, J.L. Iguain, A.B. Kolton, E.A. Jagla, «Creep and thermal rounding close to the elastic depinning threshold», Phys. Rev. E 96, 022112 (2017). doi:10.1103/PhysRevE.96.022112.
  • N.B. Caballero, M. Zuriaga, J.L. Tamarit y P. Serra, «Dynamic heterogeneity in an orientational glass», Journal of Chemical Physics 147 (2017) (arXiv:1709.07733).
  • O.A. Douglas-Gallardo, G.J. Soldano, M.M. Mariscal, C.G. Sánchez, «Effects of oxidation on the plasmonic properties of aluminum nanoclusters», Nanoscale, The Royal Society of Chemistry; 2017;19:409–10.
  • M. Berdakin, M.I. Taccone, G.A. Pino, C.G. Sánchez, «DNA-protected silver emitters: charge dependent switching of fluorescence», Phys Chem Chem Phys, The Royal Society of Chemistry; 2017;19(8):5721–6.
  • E.N. Millán, N. Wolovick, M.F. Piccoli, C. García Garino, E.M. Bringa, «Performance analysis and comparison of cellular automata GPU implementations», Cluster Computing (2017). doi:10.1007/s10586-017-0850-3
  • D. Masone, M. Uhart, D.M. Bustos, «On the role of residue phosphorylation in 14-3-3 partners: AANAT as a case study», Scientific Reports 7, Article number: 46114 (2017). doi:10.1038/srep46114
  • P.R. Zangara, H.M. Pastawski, “Loschmidt echo in many-spin systems: a quest for intrinsic decoherence and emergent irreversibility”, Phys. Scr. 92(3), 033001 (2017). DOI: 10.1088/1402-4896/aa5bee
  • M. Berdakin, M.I. Taccone, G.A. Pino, C.G. Sánchez, «DNA-Protected Silver Emitters: Charge Dependent Switching of Fluorescence», Physical Chemistry Chemical Physics 19, no. 8 (2017): 5721-5726.
  • C.E. Budde, P.R. D’Argenio, R.E. Monti, «Compositional Construction of Importance Functions in Fully Automated Importance Splitting», 10th International Conference on Performance Evaluation Methodologies and Tools, ValueTools 2016, Taormina, Italy, to appear.
  • G.N. Rimondino, D.P. Henao, W.J. Peláez, G.A. Argüello, F.E. Malanca. «Photo-oxidation of dimethyl malonate initiated by chlorine atoms in gas phase: kinetics and mechanism.» The Journal of Physical Chemistry A 121, no. 45 (2017): 8577-8582.

2016

  • L.M. Alarcón, M.A. Frías, M.A. Morini, M.B. Sierra, G.A. Appignanesi and E.A. Disalvo, «Water populations in restricted environments of lipid membrane interphases», European Physical Journal E 39, 94 (2016).
  • C.A. Menéndez, S.R. Accordino, D.C. Gerbino, G.A. Appignanesi, «Hydrogen bond dynamic propensity studies for protein binding and drug design», PLoS ONE 11, e0165767 (2016).
  • J.M. Montes de Oca, J.A. Rodriguez Fris, S.R. Accordino, D.C. Malaspina, G.A. Appignanesi, «Structure and dynamics of high- and low-density water molecules in the liquid and supercooled regimes», European Physical Journal E 39, 124 (2016).
  • M.J. Ferronato, E.N. Alonso, N.A. Gandini, M.E. Fermento, M.E. Villegas, M.A. Quevedo, J. Arévalo, A. López Romero, M.L. Rivadulla, G. Gómez, Y. Fall, M.M. Facchinetti, A.C. Curino, «The UVB1 Vitamin D analogue inhibits colorectal carcinoma progression», The Journal of Steroid Biochemistry and Molecular Biology, (2016), 163, 193-205.
  • S. García Méndez, F.J. Otero Espinar, A. Luzardo Alvarez, M.R. Longhi, M.A. Quevedo, A. Zoppi, «Ternary complexation of benzoic acid with β-cyclodextrin and aminoacids. Experimental and theoretical studies», Journal of Inclusion Phenomena and Macrocyclic Chemistry, (2016), 85(1), 33-48.
  • L.M. Soria-Castro, S.A. Elaskar, L.A. Godoy. «Presiones Debidas a Viento en Tanques de Petróleo Alineados en Tandem Mediante CFD». Mecanica Computacional, 34(12), 775-794, AMCA, 2016.
  • D.K. Jacquelín, M.A. Pérez, E.M. Euti, N. Arisnabarreta, F.P. Cometto, P. Paredes-Olivera, E.M. Patrito. A pH-Sensitive Supramolecular Switch Based on Mixed Carboxylic Acid Terminated Self-Assembled Monolayers on Au(111). Langmuir, 2016, 32, 947–953. DOI: 10.1021/acs.langmuir.5b03807
  • E.M. Euti, P. Vélez-Romero, E.P.M. Leiva, V.A. Macagno, P.A. Paredes-Olivera, E.M. Patrito, F.P. Cometto. The Role of Tris(2-carboxyethyl)phosphine Reducing Agent in the Controlled Formation of α,ω-Alkanedithiols Monolayers on Au(111) with Monocoordinated and Bicoordinated Configurations. Langmuir, 2016, 32, 9428–9436 DOI: 10.1021/acs.langmuir.6b02079
  • F.P. Cometto, G. Ruano, C.A. Calderón, O.E. Linarez-Pérez, F. Soria, P.A. Paredes-Olivera, H. Ascolani, G. Zampieri, E.M. Patrito. Thermal and Chemical Stability of n-Hexadecanethiol Monolayers on Au (111) in O2 environments. Electrochim. Acta 2016, 215, 313–325. DOI: 10.1016/j.electacta.2016.08.119
  • A.M. Reyes, D.S. Vazquez, A. Zeida, M. Hugo, M.D. Piñeyro, M.I. De Armas, D. Estrin, R. Radi, J. Santos, M. Trujillo. PRXQ B from Mycobacterium tuberculosis is a monomeric, thioredoxin dependent and highly efficient fatty acid hydroperoxide reductase. Free Radical Medicine and Biology, 101, 249-260 (2016).
  • F.M. Issoglio, N. Campolo, A. Zeida, T. Grune, R. Radi, D.A. Estrin, S. Bartesaghi. Exploring the catalytic mechanism of human glutamine synthetase by computer simulation. Biochemistry, 55, 5907-5916 (2016).
  • F. Samieee, F.N. Pedron, D.A. Estrin, L. Trevani. Experimental and theoretical study of the high temperatura UV-visible spectra of aqueous hydroquinone and 1,4-benzoquinone. J. Phys. Chem. B 120, 10547-10552 (2016).
  • F.M. Boubeta, S.E. Bari, D.A. Estrin, L. Boechi. Access and binding of H2S to heme proteins: the case of HbI of Lucina Pectinata. Journal of Physical Chemistry B, 120, 9642-9653 (2016).
  • M. Bringas, J. Semelak, A. Zeida, D.A. Estrin. Theoretical investigation of the mechanism of nitroxyl decomposition in aqueous solution. Journal of Inorganic Biochemistry, 162, 102-108 (2016).
  • M. Caterino, A. Petruk, A. Vergara, G. Ferraro, D. Marasco, F. Doctorovich, D.A. Estrin, A. Merlino. Mapping the protein-binding sites for Iridium(III) based CO releasing molecules. Dalton Transactions, 45, 12206-12214 (2016).
  • C.L. Ramirez, A. Petruk, M. Bringas, D.A. Estrin, A.E. Roitberg, M.A. Marti, L. Capece. Coarse-grained simulations of heme proteins: validation and study of large conformational transitions. Journal of chemical theory and computation, 12, 3390-3397 (2016).
  • V. Demicheli, D.M. Moreno, G.E. Jara, A. Lima, S. Carballal, N. Rios, C.I.Bathyany, G. Ferrer-Sueta, C. Quijano, D.A. Estrin, M.A. Marti, R.Radi. Mechanism of the Reaction of human Mn-Superoxide Dismutase with Peroxynitrite: Nitration of Critical Tyrosine-34. Biochemistry, 55, 3403-3417 (2016).
  • J.P. Bustamante, M.E. Szretter, M. Sued, M.A. Martí, D.A. Estrin, L. Boechi. A quantitative model for oxygen uptake and release in a family of heme proteins. Bioinformatics, btw083 (2016).
  • L. Alvarez, A. Lewis Ballester, A.E. Roitberg, D.A. Estrin, S.R. Yeh, M.A. Marti, L. Capece. Structural study of a flexible active site loop in human indoleamine 2,3-dioxygenase and its functional implications. Biochemistry, 55, 2785-2793 (2016).
  • J.M. Romero, M. Trujillo, D.A. Estrin, G.A. Rabinovich, S. Di Lella. Impact of human galectin-1 binding to saccharide ligands on dimer dissociation kinetics and structure. Glycobiology, (2016).
  • J. Rinaldi, M. Arrar, G. Sycz, M.L. Cerutti, P.M. Berguer, G. Paris, D.A. Estrin, M.A. Marti, S. Klinke, F.A. Goldbaum, J. Mol. Structural insights into the HWE histidine kinase family: the Brucella Blue light.activated histidine kinase domain. Biology, 428, 1165-1179 (2016).
  • K.K. Laali, A. Jamalian, G.L. Borosky, Piperidine-appended imidazolium ionic liquids as task-specific catalysts: computational study, synthesis, and multinuclear NMR», Journal of Physical Organic Chemistry 2016, 29, 346-351.
  • G.L. Borosky, Mutagenicity of heteroaromatic amines: computational study on the influence of methyl substituents, Journal of Molecular Graphics and Modelling 2016, 69, 92-102.
  • K.K. Laali, B.M. Rathman, S.D. Bunge, Xin Q., G.L. Borosky, Fluoro-curcuminoids and curcuminoid-BF2 adducts: synthesis, x-ray structures, bioassay, and computational/docking study, Journal of Fluorine Chemistry 2016, 191, 29-41.
  • O.A. Douglas-Gallardo, M. Berdakin, and C.G. Sánchez, «Atomistic Insights into Chemical Interface Damping of Surface Plasmon Excitations in Silver Nanoclusters», The Journal of Physical Chemistry C, 120(42):24389–24399, October 2016.
  • M. Berdakin, M. Taccone, K.J. Julian, G. Pino, and C.G. Sánchez, «Disentangling the Photophysics of DNA-Stabilized Silver Nanocluster Emitters», The Journal of Physical Chemistry C, 120(42):24409–24416, October 2016.
  • V. Miguel, M.A. Perillo, M.A. Villarreal, Improved prediction of bilayer and monolayer properties using a refined BMW-MARTINI force field, Biochim Biophys Acta. 2016 Nov;1858(11):2903-2910. doi: 10.1016/j.bbamem.2016.08.016.
  • E.E. Ambroggio, B. Caruso, M.A. Villarreal, V. Raussens, G.D. Fidelio, Reversing the peptide sequence impacts on molecular surface behaviour, Colloids Surf B Biointerfaces. 2016 Mar 1;139:25-32. doi: 10.1016/j.colsurfb.2015.12.008.
  • O.V. Billoni, F. Pomiro, S.A. Cannas, C. Martin, A. Maignan, R.E. Carbonio, Magnetization reversal in mixed ferrite-chromite perovskites with non magnetic cation on the A-site, J. Phys.: Condens. Matter 28 476003, 2016.
  • P. Benítez-Llambay, X.S. Ramos, C. Beaugé, F.S. Masset, Long-scale hydrodynamical simulations of migrating planets, ApJ, Volume 826, Issue 1, article id. 13, pp.
  • F. Reckziegel, E. Bustos, L. Mingari, W. Báez, G. Villarosa, A. Folch, E. Collini, J. Viramonte, J. Romero,  S. Osores, Forecasting volcanic ash dispersal and coeval resuspension during the April–May 2015 Calbuco eruption. Journal of Volcanology and Geothermal Research, 321, 44-57. (2016)
  • P.R. Zangara, D. Bendersky, P.R. Levstein, H.M. Pastawski, “Loschmidt echo in many-spin systems: contrasting time-scales of local and global measurements”, Phil. Trans. R. Soc. A. 374, 20150163 (2016).
  • A. Bruma, U. Santiago, D. Alducin, G. Plascencia-Villa, R.L. Whetten, A. Ponce, M.M. Mariscal, M.J. Yacaman, Structure Determination of Superatom Metallic Clusters using Rapid Scanning Electron Diffraction. J. Chem. Phys. C (2016)120, 1902-1908.
  • C. Mansilla Wettstein, F.P. Bonafé, M.B. Oviedo, C.G. Sánchez, Optical Properties of Graphene Nanoflakes: Shape Matters, The Journal of Chemical Physics, 144 (2016) 1.
  • C.R. Medrano, M.B. Oviedo, C.G. Sánchez, Photoinduced Charge-Transfer Dynamics Simulations in Noncovalently Bonded Molecular Aggregates, Phys. Chem. Chem. Phys., 18 (2016) 14840.
  • G. Lener, P. Velez, E.P.M. Leiva, E.L. Moyano, R.E. Carbonio, «Chemical adsorption of phenacyl-1,2,3-benzotriazole over AMoO4 (0 1 0) scheelite surfaces. Structure and electronic properties». Computational and Theoretical Chemistry. 1090, 120-128, 2016.
  • K.K. Laali, A. Jamalian, G.L. Borosky, Piperidine-appended imidazolium ionic liquids as task-specific catalysts: computational study, synthesis, and multinuclear NMR, Journal of Physical Organic Chemistry 2016, 29, 346-351.
  • P. Tripathi, E. Mitsari, M. Romanini, P. Serra, J. Tamarit, M. Zuriaga y  R. Macovez, «Orientational relaxations in solid (1,1,2,2)tetrachloroethane», Journal of Chemical Physics 144, 164505 (2016).
  • E.M. Perassi, E.P.M. Leiva, «A theoretical model to determine intercalation entropy and enthalpy: Application to lithium/graphite», Electrochemistry Communications 65 (2016): 48-52.
  • V. Miguel, M. Defonsi Lestard, M.E. Tuttolomondo, S. Díaz, A. Ben Altabef, M. Puiatti, A.B. Pierini, «Molecular View of the Interaction of S-Methyl Methanethiosulfonate with DPPC Bilayer», Biochim. Biophys. Acta-Biomembranes 1858, 38-46, 2016.
  • P. Benítez-Llambay, F.S. Masset, «FARGO3D: A New GPU-oriented MHD Code» ApJS, 223, 11, 2016.
  • G.J. Soldano, F.M. Zanotto, M.M. Mariscal, «Mechanochemical stability of sub-nm ZnO chains»,Physical Chemistry Chemical Physics 18, no. 11 (2016): 7688-7694.
  • J.P. Bustamante, L. Radusky, L. Boechi, D.A. Estrin, A. ten Have, M.A. Martí, «Evolutionary and Functional Relationships in the Truncated Hemoglobin Family», (2016) PLoS Computational Biology, 12 (1), art. no. e1004701, 26 p.
  • A. Pesce, J.P. Bustamante, A. Bidon-Chanal, L. Boechi, D.A. Estrin, F.J. Luque, A. Sebilo, M. Guertin, M. Bolognesi, P. Ascenzi, M. Nardini, «The N-terminal pre-A region of Mycobacterium tuberculosis 2/2HbN promotes NO-dioxygenase activity», (2016) FEBS Journal, 283 (2), pp. 305-322.
  • S.R. Ribone, E.M. Schenfeld, M. Madrid, A.B. Pierini, M.A. Quevedo. «Evaluation and synthesis of AZT prodrugs with optimized chemical stabilities: Experimental and theoretical analyses», New Journal of chemsitry,  40 (3), 2383-2392, 2016.
  • J. Thomas, L. Dobrzańska, L. VanMeervelt, M.A. Quevedo, K. Woźniak, M. Stachowicz, M. Smet, W. Maes, W. Dehaen. «Homodiselenacalix[4]arenes: Molecules with Unique Channelled Crystal Structures». Chemistry – A European Journal, 22 (3), 979-987, 2016.
  • S.G. Méndez, F.J. Otero Espinar, A. Luzardo, M.R. Longhi, M.A. Quevedo, A. Zoppi. “Ternary complexation of benzoic acid with b-cyclodextrin and aminoacids. Experimental and theoretical studies”. Journal of Inclusion Phenomena and Macrocyclic Chemistry 85, no. 1 (2016): 33-48.
  • J.G. Martí, P.M. Cincotta, C. Beaugé, “Chaotic Diffusion in the Gliese-876 Planetary System”, Monthly Notices of the Royal Astronomical Society 460, no. 1 (2016): 1094-1105.
  • N. Caballero, M. Zuriaga, M. Carignano and P. Serra, «Dynamic Heterogeneity In The Monoclinic Phase Of CCl4», Journal of Physical Chemistry B 120, 860, 2016.
  • D. Henao, W. Peláez, G.A. Argüello, F.E. Malanca. «Photooxidation of Di-tert-butyl Malonate in the Presence and Absence of Nitrogen Dioxide.» The Journal of Physical Chemistry A 120, no. 42 (2016): 8267-8272.
  • E.N. Millán, S.B. Goirán, M.F. Piccoli, C. García Garino, J.N. Aranibar, E.M. Bringa. «Monte Carlo simulations of settlement dynamics in GPUs.» Cluster Computing 19, no. 1 (2016): 557-566.

2015

  • B.D. Howes, L. Boechi, A. Boffi, D.A. Estrin, G. Smulevich. «Bridging Theory and Experiment to Address Structural Properties of Truncated Haemoglobins: Insights from Thermobifida fusca HbO.» In Advances in microbial physiology, vol. 67, pp. 85-126. Academic Press, 2015.
  • S.A. Bieza, F. Boubeta, A. Feis, G. Smulevich, D.A. Estrin, L. Boechi, S.E. Bari. «Reactivity of Inorganic Sulfide Species toward a Heme Protein Model.» Inorganic chemistry 54 (2), 527-533 (2015).
  • D. Giordano, A. Pesce, L. Boechi, J.P. Bustamante, E. Caldelli, B.D. Howes, A. Riccio, G. Di Prisco, M. Nardini, D.A. Estrin, G. Smulevich, M. Bolognesi, C. Verde. «Structural flexibility of the heme cavity in the cold adapted truncated hemoglobin from the Antartic marine bacterium Pseudoalteromonas haloplanktis TAC125.» FEBS Journal 282 (15), 2948-2965 (2015).
  • E. Cuevasanta, A. Zeida, S. Carballal, R. Wedmann, U.N. Morzan, M. Trujillo, R. Radi, D.A. Estrin, M.R. Filipovic, B. Alvarez. «Insights into the mechanism of the reaction between hydrogen sulfide and peroxynitrite.» Free Radical Biology and Medicine 80, 93-100 (2015).
  • J.P. Arcon, P. Rosi, A.A. Petruk, M.A. Marti, D.A. Estrin. «Molecular Mechanism of Myoglobin Autoxidation: Insights from Computer Simulations.» The Journal of Physical Chemistry B 119 (5), 1802-1813 (2015).
  • I. Boron, J.P. Bustamante, K.S. Davidge, S. Singh, L.A.H. Bowman, M. Tinajero-Trejo, S. Carballal, R. Radi, R.K. Poole, K. Dikshit, D.A. Estrin, M.A. Marti, L. Boechi. «Ligand uptake in Mycobacterium tuberculosis truncated hemoglobins is controlled by both internal tunnels and active site water molecules.» F1000Research 4 (2015).
  • I. Boron, L. Capece, F. Pennacchietti, D.E. Wetzler, S. Bruno, S. Abbruzzetti, L. Chisari, F.J. Luque, C. Viappiani, M.A. Marti, D.A. Estrin, A.D. Nadra. «Engineered chimeras reveal the structural basis of hexacoordination in globins: A case study of neuroglobin and myoglobin.» BBA Gen. Subjects, 1850, 169-177 (2015).
  • G.L. Borosky, K.K. Laali, «In silico study on chemical properties and reactivity of enal derivatives.» European Journal of Organic Chemistry 2015, no. 30 (2015): 6615-6623.
  • O.A. Oviedo, P. Vélez, V.A. Macagno, E.P.M. Leiva, «Underpotential deposition: From planar surfaces to nanoparticles», Surface Science 631 (2015) 23–34, ISSN: 0039-6028.
  • M.E. Zoloff Michoff, M.E. Castillo, E.P.M. Leiva, «Mechanical Effects on the Electronic Properties of a Biphenyl-Based Molecular Switch», J. Phys. Chem. C, 2015, 119(2015) 5090–5097.
  • S.A. Paz, E.P.M. Leiva, «Time Recovery for a Complex Process Using Accelerated Dynamics», J. Chem. Theory Comput., 2015, 11 (4), pp 1725–1734.
  • G.E. Jara, C.A. Solis, N.S. Gsponer, J.J. Torres, C.A. Glusko, C.M. Previtali, A.B. Pierini, D.M.A. Vera, C.A. Chesta, H.A. Montejano «An experimental and TD-DFT theoretical study on the photophysical properties of Methylene Violet Bernthsen», Dyes and Pigments 112, 341-351 (2015)
  • W.D. Guerra, R.A. Rossi, A.B. Pierini, S.M. Barolo, «Metal Free Synthesis of Carbazoles by Photostimulated Reactions of 2′- Halo-[1,1′-biphenyl]-2-amines», J. Org. Chem. 80, 928–941 (2015)
  • L.E. Peisino, G.P. Camargo Solorzano, M.E. Budén, A.B. Pierini,  «Iterative double cyclization reaction by SRN1 mechanism. A theoretical interpretation of the regiochemical outcome of diazaheterocycles», RSC Advances 5, 36374 – 36384 (2015)
  • M.E. García, J.L. Borioni, V. Cavallaro, M. Puiatti, A.B. Pierini, A.P. Murray, A.B. Peñéñory, «Solanocapsine derivatives as potential inhibitors of acetylcholinesterase: synthesis, molecular docking and biological studies», Steroids 104, 95-110 (2015)
  • C.A. Menéndez, S.R. Accordino, D.C. Gerbino, G.A. Appignanesi, «‘Chameleonic’ backbone hydrogen bonds in protein binding and as drug targets», European Physical Journal E 38, 107 (2015).
  • S.R. Accordino, J.M. Montes de Oca, J.A. Rodriguez Fris and G.A. Appignanesi, «Hydrophilic behavior of graphene and graphene-based materials», Journal of Chemical Physics 143, 154704 (2015).
  • G.J. Soldano, F.M. Zanotto, M.M. Mariscal, «Mechanical stability of zinc oxide nanowires under tensile loading: is wurtzite stable at the nanoscale?»,  RSC Adv., Vol 5, 43563–43570, 2015.
  • L.D. Álvarez, M.V. Dansey, D.Y. Grinman, D. Navalesi, G.A. Samaja, M.C. Del Fueyo, N. Bastiaensen, R. Houtman, D.A. Estrin, A.S. Veleiro, A. Pecci, G. Burton, «Destabilization of the torsioned conformation of a ligand side chain inverts the LXRβ activity», (2015) Biochimica et Biophysica Acta – Molecular and Cell Biology of Lipids, 1851 (12), pp. 1577-1586.
  • A. Zeida, A.M. Reyes, P. Lichtig, M. Hugo, D.S. Vazquez, J. Santos, F.L. González Flecha, R. Radi, D.A. Estrin, M. Trujillo, «Molecular Basis of Hydroperoxide Specificity in Peroxiredoxins: The Case of AhpE from Mycobacterium tuberculosis», (2015) Biochemistry, 54 (49), pp. 7237-7247.
  • L.D. Álvarez, D.A. Estrin, «Exploring the molecular basis of neurosteroid binding to the β3 homopentameric GABA<inf>A</inf> receptor», (2015) Journal of Steroid Biochemistry and Molecular Biology, 154, art. no. 4450, pp. 159-167.
  • E.N. Millán, S.B. Goirán, M.F. Píccoli, C. García Garino, J.N. Aranibar, E.M. Bringa, «Monte Carlo simulations of settlement dynamics in GPUs», Cluster Computing, volume 19 number 1, doi 10.1007/s10586-015-0501-5, 2015, pp 557–566.
  • E.N. Millán, C.S. Bederián, M.F. Píccoli, C. García Garino, E.M. Bringa, «Performance Analysis of Cellular Automata HPC Implementations». Comput. Electr. Eng., Volume 48, number C, doi 10.1016/j.compeleceng.2015.09.015, 2015, pp 12–24.
  • D.J. Paz, A.G. Sánchez, «Improving the precision matrix for precision cosmology», Monthly Notices of the Royal Astronomical Society, Volume 454, Issue 4, p.4326-4334, 2015.
  • N. Giri, M.G. Del Pópolo, G. Melaugh, R.L. Greenaway, K. Rätzke, T. Koschine, M.F. Costa Gomes, L. Pison, A.I. Cooper, S.L. James, “Liquids with permanent porosity», Nature, 527, (2015), 216-220.
  • G.L. Borosky, K.K. Laali, “In silico study on chemical properties and reactivity of enal derivatives”, European Journal of Organic Chemistry, en prensa.
  • F. Gutiérrez, J. Tamagno, S. Elaskar, «RANS Simulation of Turbulent Diffusive Combustion Using openFoam», Journal of Appplied Fluid Mechanics, Vol. 9 Num. 2, March 2016.
  • S. Perez, M. Zuriaga, P. Serra, A. Wolfenson, P. Negrier, J. Tamarit, «Dynamic characterization of crystalline and glass phases of deuterated 1,1,2,2 Tetrachloroethan», Journal of Chemical Physics, 143, 134502, 2015.
  • C.E. Budde, P.R. D’Argenio, H. Hermanns, «Rare event simulation with fully automated importance splitting», Computer Performance Engineering, 9272 (pp. 275-290), 2015.
  • R.D. Porasso, N.M. Ale, F. Ciocco Aloia, D. Masone, M.G. Del Pópolo, A. Ben Altabef, A. Gomez-Zavaglia, S.B. Diaz, J.A. Vila, “Interaction of Glycine, Lysine, Proline and Histidine with Dipalmitoylphosphatidylcholine Lipid Bi- layers: a Theoretical and Experimental Study», RSC Adv., 5, 43537, 2015.
  • F. Gutiérrez, J. Tamagno, S. Elaskar, «Assessment of openFoam Solvers in Aerospace Applications», 1st Pan-American Congress on Computational Mechanics – PANACM/XI Argentine Congress on Computational Mechanics – MECOM 2015.
  • E. Daiann Sosa Carrizo, I. Fernández, S.E. Martín, «Computational Study on the C−Heteroatom Bond Formation via Stille Cross-Coupling Reaction: Differences between Organoheterostannanes Me3SnAsPh2 vs Me3SnPPh2». Organometallics 2015, 34, 159−166.
  • P.R. Zangara, D. Bendersky, H.M. Pastawski, «Proliferation of effective interactions: Decoherence-induced equilibration in a closed many-body system», Phys. Rev. A 91, 042112, 2015.
  • F.A. Soria, P. Paredes-Olivera, E.M. Patrito, «Chemical stability towards O2 and H2O of Si(111) grafted with -CH3, -CH2CH2CH3, -CHCHCH3 and -CCCH3«. J. Phys. Chem. C. 2015, 119, 284–295 DOI: 10.1021/jp508728v.
  • M.C. Gimenez, L. Reinaudi and E.P.M. Leiva, «Monte Carlo simulation of elongating metallic nanowires in the presence of surfactants», The Journal of Chemical Physics 143, no. 24 (2015): 244702.

2014

  • L.M. Alarcón, J.M. Montes de Oca, S.A. Accordino, J.A. Rodriguez Fris, G.A. Appignanesi, «Hydrophobicity and geometry: water at curved graphitic-like surfaces and within model pores in self-assembled monolayers», Fluid Phase Equilibria 362 81-86 (2014).
  • J.M. Montes de Oca, J.A. Rodriguez Fris, G.A. Appignanesi, A. Fernández, «Productive induced metastability in allosteric modulation of kinase function», FEBS J 281, 3079 (2014).
  • J.A. Rodriguez Fris, M.A. Frechero, G.A. Appignanesi, «Relaxation pathway confinement in glassy dynamics», J. Chem. Phys. 141, 114905 (2014).
  • R.J. Wehmschulte, K. K. Laali, G. L. Borosky, D. R. Powell,“Synthesis and structure of the first bridgehead silylium ion”, Organometallics 2014, 33, 2146-2149.
  • A. Jamalian, B. Rathman, G.L. Borosky, K.K. Laali, “Catalytic, regioselective, and green methods for rearrangement of 1,2-diaryl epoxides to carbonyl compounds employing metallic triflates, Brønsted-acidic ionic liquids (ILs), and IL/microwave; experimental and computational substituent effect study on aryl versus hydrogen migration”, Applied Catalysis A – General 2014, 486, 1-11.
  • G.L. Borosky, “Catalytic activity of human placental alkaline phosphatase (PLAP): insights from a computational study”, Journal of Physical Chemistry B 2014, 118, 14302-14313.
  • G. Melaugh, N. Giri, C.E. Davidson, S.L. James, M.G. Del Pópolo, “Designing and Understanding Intrinsic Microporsity in Liquids». Phys. Chem. Chem. Phys., 16, (2014), 9422-9431.
  • I.M. Ragessi, S. Márquez Damián, N. Guillen, C. Pozzi Piacenza, C.M. García, G. Hillman, “Validación de un modelo numérico para la caracterización hidráulica de las obras de evacuación de la presa los molinos – Jujuy.”, XXI Congreso sobre Métodos Numéricos y sus Aplicaciones (ENIEF 2014), septiembre 2014.
  • C. Pozzi Piacenza, S. Márquez Damián, H. Herrero, I.M. Ragessi, P. Furlan y C.M. García, “Evaluación de simulaciones numéricas bi y tridimensionales del flujo en una confluencia fluvial”. XXI Congreso sobre Métodos Numéricos y sus Aplicaciones (ENIEF 2014), septiembre 2014.
  • L.E.F. Foa Torres, P.M. Perez-Piskunow, C.A. Balseiro, G.Usaj, «Multiterminal Conductance of a Floquet Topological Insulator «, Phys. Rev. Lett. 113, 266801 (2014).
  • E.P.M. Leiva, M. Otero, C.B. Robledo, L. Reinaudi, G.L. Luque, O.R. Cámara, M.I. Rojas, “Computer modeling of materials for Li-ion battery anodes”, 65th Meeting of the International Society of Electrochemistry, August 31 to September 5, 2014, Lausanne, Suiza.
  • A. Sigal, M. Villarreal, M.I. Rojas, E.P.M. Leiva, “A new model for the prediction of oxygen interference in hydrogen storage systems”, International Journal of Hydrogen Energy, 39 5899-5905 (2014). http://dx.doi.org/10.1016/j.ijhydene.2014.01.175
  • C.B. Robledo, M.I. Rojas, O. Cámara, E.P.M. Leiva, “First-Principles Studies Concerning Optimization of Hydrogen Storage in Nanoporous Reduced Graphite Oxide”, International Journal of Hydrogen Energy, 39 4396-4403 (2014). http://dx.doi.org/10.1016/j.ijhydene.2013.12.206
  • C.B. Robledo, M. Otero, G. Luque, O. Cámara, D. Barraco, E.P.M. Leiva, M.I. Rojas, “First-Principles Studies of Lithium Storage in Reduced Graphite Oxide”, Electrochimica Acta, 140 232-237 (2014). http://dx.doi.org/doi:10.1016/j.electacta.2014.07.013
  • F. Cometto, C. Calderón, M. Moran, G. Ruano, H. Ascolani, G. Zampieri, P. Paredes-Olivera, E.M. Patrito, «Formation, Characterization and Stability of Methyl Selenolate Monolayers on Au(111). An Electromechanical, High Resolution Photoemission Spectroscopy and DFT Study», Langmuir 2014, 30, 3754-3763.
  • E.E. Ferrero, A.B. Kolton, M. Palassini, «Parallel kinetic Monte Carlo simulation of Coulomb Glasses», Proceedings of the TIDS15 Conference, September 2013, Journal-ref: AIP Conf. Proc. 1610, 71 (2014), DOI: 10.1063/1.4893513
  • H.D. Pasinato, «Direct Numerical Simulation (DNS) of fully developed turbulent channel flow with heat transfer for moderately high Reynolds numbers», Mecánica  Computacional,  XXXIII, Eds. G. Bertolino et al., pp. 287-297, 2014.
  • J.A.A. Barbosa, A. Zoppi, M.A. Quevedo, P.N. de Melo, A.S.A. de Medeiros, L. Streck, A.R. de Oliveira, M.F. Fernandes-Pedrosa, M.R. Longhi, A.A. da Silva-Júnior, «Triethanolamine Stabilization of Methotrexate-β-Cyclodextrin Interactions in Ternary Complexes», International Journal of Molecular Sciences 01/2014; 15(9):17077-17099. DOI: 10.3390/ijms150917077.
  • M.A. Quevedo, S.R. Ribone, M.C. Briñón, W. Dehaen, «Development of a receptor model for efficient in silico screening of HIV-1 integrase inhibitors». J. Mol. Graph. Model. 2014, 52 (0), 82-90.
  • A.C. Kogawa, A. Zoppi, M.A. Quevedo, H.R. Nunes Salgado, M.R. Longhi, «Increasing Doxycycline Hyclate Photostability by Complexation with β-Cyclodextrin». AAPS PharmSciTech 2014.
  • S. Ravetti, C. De Candia, M. S. Gualdesi, S. Pampuro, G. Turk, M.A. Quevedo and C.M. Briñón, «Biological evaluation and molecular modelling of didanosine derivatives», MedChemComm 5, no. 5 (2014): 622-631., DOI: 10.1039/C4MD00003J, Concise Article.

2013

  • N. Paccioni, A.B. Pierini, A.V. Veglia, «Structural Characterization of N-methylcarbamate:β-cyclodextrin Complexes by Experimental Methods and Molecular Dynamics Simulations», Spectrochimica Acta A: Molecular and Biomolecular Spectroscopy 103, 319–324 (2013).
  • V.B. Dorn, G. F. Silbestri, M.T. Lockhart, A.B. Chopa, A.B. Pierini, «Influence of structural features of tri-functionalized aryl phosphates on the outcome of the SRN1 process with stannyl anions: a DFT study», New J. Chem. 37, 1150-56 (2013).
  • K.F. Crespo Andrada, L.E. Peisino, A. Daştan, M. Güney, A.B. Pierini, «Nucleophilic Substitution of Bromonorbornenes and Derivatives by Electron Transfer Reactions», Organic & Biomolecular Chemistry 11, 955-65 (2013).
  • L.E. Peisino, A.B. Pierini, «Experimental and Computational Study of 6-exo and 7-endo Cyclization of Aryl Radicals Followed by Tandem SRN1 Substitution», J. Org. Chem. 78(10), 4719–4729 (2013).
  • G.E. Jara, D.M.A. Vera, A.B. Pierini, «Binding of modulators to mouse and human multidrug resistance P-glycoprotein. A computational study», Journal of Molecular Graphics and Modelling, 46, 10-21 (2013).
  • M. Puiatti, J.L. Borioni, M. Vallejo, J.L. Cabrera, M. Agnese, M.G. Ortega, A.B. Pierini, «Study of the interaction of Huperzia saururus Lycopodium alkaloids with the Acetylcholinesterase enzyme», Journal of Molecular Graphics and Modelling, 44, 136-144 (2013)
  • M. Defonsi Lestard, S. Díaz, M. Puiatti, G. Echeverría, O. Piro, A.B. Pierini, A. Ben Altabef, M.E. Tuttolomondo, «Vibrational and Structural Behavior of L-Cysteine Ethyl Ester.HCl in the Solid State and in Aqueous Solution», J. Phys. Chem A 117, 14243-14252 (2013)
  • D. Masone, F. Ciocco, M.G. Del Pópolo, “H-bond refinement for electron transfer membrane-bound protein-protein complexes: cytochrome c oxidase and cytochrome c552″, Comp. Biol. and Chem. 47, 31-36 (2013).
  • F.A. Soria, E.M. Patrito, P. Paredes-Olivera, «Tailoring the Surface Reactivity of Silicon Surfaces by Partial Halogenation», J. Phys. Chem. C, 2013, 117, 18021–18030.
  • E.E. Ferrero, S. Bustingorry, A.B. Kolton, A. Rosso, «Numerical Approaches on Driven Elastic Interfaces in Random Media», Comptes Rendus Physique, Volume 14, Issue 8, Pages 641-650 (2013), DOI: 10.1016/j.crhy.2013.08.002
  • E.E. Ferrero, S. Bustingorry, A.B. Kolton, «Non-steady relaxation and critical exponents at the depinning transition», Phys. Rev. E 87, 032122 (2013), DOI: 10.1103/PhysRevE.87.032122
  • G.L. Luque, M.I. Rojas, E.P.M. Leiva, “Curvature Effect in the Longitudinal Unzipping Carbon Nanotubes”Journal of Solid Electrochemical 17 1189-1200 (2013). ISSN: 1432-8488 (Print) 1433-0768 (Online).
  • C.B. Robledo, M. Otero, G. Luque, O. Cámara, D. Barraco, E.P.M. Leiva, M.I. Rojas. “First-Principles Studies of Lithium Storage in Reduced Graphite Oxide” to appear Electrochimica Acta. ISSN: 0013-4686 Pergamon-Elsevier Science LTD.
  • C.B. Robledo, M.I. Rojas, O. Cámara, E.P.M. Leiva. «First-Principles Studies Concerning Optimization of Hydrogen Storage in Nanoporous Reduced Graphite Oxide», International Journal of Hydrogen Energy, to appear, 2013.
  • M. Sgró, D. Paz, M. Merchán, «Anisotropic halo model: implementation and numerical results», Monthly Notices of the Royal Astronomical Society, Volume 433, Issue 1, p.787-795.
  • A.C. Kogawa, A. Zoppi, M.A. Quevedo, M.R. Longhi, H.R.N. Salgado, “Complexation between darunavir ethanolate and β-cyclodextrin”, 9th International Congress of Pharmaceutical Sciences, 20 al 23 de noviembre de 2013, Riberão Preto, Brasil.
  • M.A. Quevedo, M.S. Gualdesi, M.C. Briñón, “Diseño computacional de nuevos derivados de didanosina con afinidad selectiva por la enzima nucleotidasa”, XIX Simposio Nacional de Química Orgánica, Sociedad Argentina de Investigación en Química Orgánica (SAIQO). 16 al 19 de noviembre de 2013, Mar del Plata, Argentina.
  • S.R. Ribone, E.M. Schenfeld, M. Madrid, M.C. Briñón, M.A. Quevedo, “Diseño computacional de nuevos inhibidores de la integrasa del VIH. Interacción entre LEDGF/P75 y dicha enzima”, XIX Simposio Nacional de Química Orgánica, Sociedad Argentina de Investigación en Química Orgánica (SAIQO). 16 al 19 de noviembre de 2013, Mar del Plata, Argentina.
  • E.N. Millán, P.C. Martinez, V. Gil Costa, M.F. Piccoli, M. Printista, C.S. Bederián, C. García Garino, E.M. Bringa, «Parallel implementation of a Cellular Automata in a hybrid CPU/GPU environment», XIX Congreso Argentino de Ciencias de la Computación 2013 (CACIC), Mar del Plata, Buenos Aires. ISBN-978-987-23963-1-2. Octubre 2013.
  • E.N. Millán, C. Ringl, C.S. Bederián, M.F. Piccoli, C. García Garino, H.M. Urbassek, E.M. Bringa, «A GPU implementation for improved granular simulations with LAMMPS», VI Latin American Symposium on High Performance Computing (HPCLatAm 2013). ISBN en trámite. 29 de Julio del 2013, Mendoza, Argentina.
  • G. Ares, P. Ezzatti, E. Quintana-Ortí, «Towards a Distributed GPU-Accelerated Matrix Inversion», VI Latin American Symposium on High Performance Computing (HPCLatAm), Mendoza, Argentina. 2013.
  • V.C. Fuertes, C.F.A. Negre, M.B. Oviedo, F.P. Bonafé, F.Y. Oliva, C.G Sánchez, «A theoretical study of the optical properties of nanostructured TiO(2)», Journal of Physics Condensed Matter 03/2013; 25(11):115304.
  • R. Onnainty, E.M. Schenfeld, M.A. Quevedo, M.A. Fernández, M.R. Longhi, G.E. Granero, “Characterization of the hydrochlorothiazide: β-cyclodextrin inclusion complex. Experimental and theoretical methods”, Journal of Physical Chemistry B,  (2013), 117, 206-217.

2012

  • F.A. Soria, E.M. Patrito, P. Paredes-Olivera, «Oxidation of Hydrogenated Si(111) by a Radical Propagation Mechanism», J. Phys. Chem. C, 2012, 116 (46), pp 24607–24615.
  • F.P. Cometto, P. Paredes Olivera, E.M. Patrito, G. Zampieri, H. Ascolani, «Electrochemical, High-Resolution Photoemission Spectroscopy and VDW-DFT Studt of the Thermal Stability of Benzenethinol and Benzeneselenol Monolayers on Au(111)», Langmuir 2012, 28, 13624-35.
  • M.S. Gualdesi, M.C Briñón, M.A. Quevedo.“Intestinal Permeability of Lamivudine (3TC) and two Novel 3TC Prodrugs. Experimental and Theoretical Analyses”. European Journal of Pharmaceutical Sciences, (2012), 47, 965-978.
  • M.B. Oviedo, X. Zarate, C.F.A. Negre, E. Schott, R. Arratia-Pérez, B. Oviedo, C.G. Sánchez: Quantum Dynamical Simulations as a Tool for Predicting Photoinjection Mechanisms in Dye-Sensitized TiO2 Solar Cells. Journal of Physical Chemistry Letters 08/2012; 3:2548.
  • C.F.A. Negre, V.C. Fuertes, M.B. Oviedo, F.Y. Oliva, C.G. Sánchez: Quantum Dynamics of Light-Induced Charge Injection in a Model Dye–Nanoparticle Complex. The Journal of Physical Chemistry C. 06/2012.