INVESTIGADORES
SCHERLIS PEREL Damian Ariel
artículos
YAMILA PEREZ SIRKIN; ESTEBAN GADEA; DAMIAN A. SCHERLIS; VALERIAN MOLINERO
Mechanisms of Nucleation and Stationary States of Electrochemically Generated Nanobubbles
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY; Lugar: Washington; Año: 2019
FRANCISCO RAMIREZ; DANIEL DUNDAS; CRISTIAN SANCHEZ; DAMIAN A SCHERLIS; TCHAVDAR TODOROV
Driven Liouville-von Neumann Equation for Quantum Transport and Multiple-Probe Green's Functions
JOURNAL OF PHYSICAL CHEMISTRY C; Lugar: Washington; Año: 2019 vol. 123 p. 12542 - 12555
MORZAN, URIEL N.; ALONSO DE ARMIÑO, DIEGO J.; FOGLIA, NICOLÁS O.; RAMÍREZ, FRANCISCO; GONZÁLEZ LEBRERO, MARIANO C.; SCHERLIS, DAMIÁN A.; ESTRIN, DARÍO A.
Spectroscopy in Complex Environments from QM–MM Simulations
CHEMICAL REVIEWS.; Año: 2018
HUNT, DIEGO; JOBBAGY, MATÍAS; SCHERLIS, DAMIÁN A.
Interplay of Coordination Environment and Magnetic Behavior of Layered Co(II) Hydroxichlorides: A DFT+U Study
INORGANIC CHEMISTRY; Año: 2018 vol. 57 p. 4989 - 4996
PEREZ SIRKIN, YAMILA A.; ALI HASSANALI; DAMIAN A SCHERLIS
One Dimensional Confinement Inhibits Water Dissociation in Carbon Nanotubes
Journal of Physical Chemistry Letters; Año: 2018 vol. 9
FRANCISCO RAMIREZ; GONZALO DIAZ MIRON; MARIANO GONZALEZ LEBRERO; DAMIAN A SCHERLIS
QM-MM Ehrenfest dynamics from first principles: photodissociation of diazirine in aqueous solution
THEORETICAL CHEMISTRY ACCOUNTS; Lugar: Berlin; Año: 2018 vol. 137
MARCOLONGO, JUAN P.; ZEIDA, ARI; SEMELAK, JONATHAN A.; FOGLIA, NICOLÁS O.; MORZAN, URIEL N.; ESTRIN, DARIO A.; GONZÁLEZ LEBRERO, MARIANO C.; SCHERLIS, DAMIÁN A.
Chemical Reactivity and Spectroscopy Explored From QM/MM Molecular Dynamics Simulations Using the LIO Code
Frontiers in Chemistry; Año: 2018 vol. 6 p. 1 - 10
IGNACIO PICKERING; MARTIN PALEICO; PEREZ SIRKIN, YAMILA A.; DAMIAN SCHERLIS; MATIAS FACTOROVICH
Grand Canonical Investigation of the Quasi Liquid Layer of Ice: Is It Liquid?
JOURNAL OF PHYSICAL CHEMISTRY B; Año: 2018
VELASCO, MANUEL I.; FRANZONI, M. BELÉN; FRANCESCHINI, ESTEBAN A.; GONZALEZ SOLVEYRA, ESTEFANÍA; SCHERLIS, DAMIÁN; ACOSTA, RODOLFO H.; SOLER-ILLIA, GALO J. A. A.
Water Confined in Mesoporous TiO 2 Aerosols: Insights from NMR Experiments and Molecular Dynamics Simulations
JOURNAL OF PHYSICAL CHEMISTRY C; Lugar: Washington; Año: 2017 vol. 121 p. 7533 - 7541
MORZAN, URIEL N.; RAMÍREZ, FRANCISCO F.; GONZÁLEZ LEBRERO, MARIANO C.; SCHERLIS, DAMIÁN A.
Electron transport in real time from first-principles
JOURNAL OF CHEMICAL PHYSICS; Año: 2017 vol. 146
PEREZ SIRKIN, YAMILA A.; FACTOROVICH, MATÍAS H.; MOLINERO, VALERIA; SCHERLIS, DAMIÁN A.
Stability and Vapor Pressure of Aqueous Aggregates and Aerosols Containing a Monovalent Ion
JOURNAL OF PHYSICAL CHEMISTRY A; Año: 2017 vol. 121 p. 2597 - 2602
NICOLAS FOGLIA; URIEL MORZAN; DARIO ESTRIN; DAMIAN A SCHERLIS; MARIANO GONZALEZ LEBRERO
The role of core electrons in quantum dynamics using TDDFT
JOURNAL OF CHEMICAL THEORY AND COMPUTATION; Lugar: Washington; Año: 2017 vol. 13 p. 77 - 85
YAMILA PEREZ SIRKIN; MATIAS FACTOROVICH; VALERIA MOLINERO; DAMIAN A SCHERLIS
Vapor pressure of aqueous solutions of electrolytes reproduced with coarse-grained models without electrostatics
JOURNAL OF CHEMICAL THEORY AND COMPUTATION; Lugar: Washington; Año: 2016 vol. 12 p. 2942 - 2949
DIEGO HUNT; VERONICA M SANCHEZ; DAMIAN A. SCHERLIS
A Quantum-Mechanics Molecular-Mechanics scheme for extended systems
JOURNAL OF PHYSICS CONDENSED MATTER; Lugar: Londres; Año: 2016
MARCOLONGO, JUAN P.; MORZAN, URIEL N.; ZEIDA, ARI; SCHERLIS, DAMIÁN A.; OLABE, JOSÉ A.
Nitrosodisulfide [S 2 NO] − (perthionitrite) is a true intermediate during the “cross-talk” of nitrosyl and sulfide
PHYSICAL CHEMISTRY CHEMICAL PHYSICS; Año: 2016 vol. 18 p. 30047 - 30052
DIEGO HUNT; GASTON GARBARINO; JOSE ALBERTO RODRIGUEZ VELAMAZAN; VALERIA FERRARI; MATIAS JOBBAGY; DAMIAN A SCHERLIS
Magnetic structure of ß-cobalt hydroxide and the effect of spin-orientation
PHYSICAL CHEMISTRY CHEMICAL PHYSICS; Lugar: CAMBRIDGE; Año: 2016 vol. 18 p. 30407 - 30414
MATIAS FACTOROVICH; VALERIA MOLINERO; DAMIAN A SCHERLIS
Hydrogen bond heterogeneity boosts hydrophobicity of solid surfaces
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY; Lugar: Washington; Año: 2015 vol. 137 p. 10618 - 10623
MATIAS FACTOROVICH; VALERIA MOLINERO; DAMIAN A SCHERLIS
A simple grand canonical approach to compute the vapor pressure of bulk and finite size systems
JOURNAL OF CHEMICAL PHYSICS; Lugar: New York; Año: 2014 vol. 140 p. 64111 - 64111
URIEL MORZAN; FRANCISCO RAMIREZ; BELEN OVIEDO; CRISTIAN SANCHEZ; D. A. SCHERLIS; MARIANO GONZALEZ LEBRERO
Electron dynamics in complex environments with real-time time dependent density functional theory in a QM-MM framework
JOURNAL OF CHEMICAL PHYSICS; Lugar: New York; Año: 2014 vol. 140 p. 164105 - 164105
MATIAS FACTOROVICH; ESTEFANIA GONZALEZ SOLVEYRA; VALERIA MOLINERO; D. A. SCHERLIS
Sorption isotherms of water in nanopores: the relation between hydrophobicity, adsorption pressure, and hysteresis
JOURNAL OF PHYSICAL CHEMISTRY C; Lugar: Washington; Año: 2014 vol. 118 p. 16290 - 16300
MATIAS FACTOROVICH; VALERIA MOLINERO; D. A. SCHERLIS
The vapor pressure of water nanodroplets
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY; Lugar: Washington; Año: 2014 vol. 136 p. 4508 - 4514
LUCILA MENDEZ DE LEO; EZEQUIEL DE LA LLAVE; DAMIAN A. SCHERLIS; FEDERICO J. WILLIAMS
Molecular and electronic structure of self-assembled monolayers.
JOURNAL OF CHEMICAL PHYSICS; Lugar: New York; Año: 2013 vol. 138 p. 114707 - 114715
PABLO G. LUSTEMBERG; DAMIAN A SCHERLIS
Monoxide carbon frequency shift as a tool for the characterization of TiO2 surfaces: Insights from first principles spectroscopy
JOURNAL OF CHEMICAL PHYSICS; Lugar: New York; Año: 2013 vol. 138 p. 124702 - 124710
ESTEFANIA GONZALEZ SOLVEYRA; EZEQUIEL DE LA LLAVE; VALERIA MOLINERO; GALO J. A. A. SOLER ILLIA; DAMIAN A SCHERLIS
Structure, Dynamics, and Phase Behavior of Water in TiO2 Nanopores
JOURNAL OF PHYSICAL CHEMISTRY C; Lugar: Washington; Año: 2013 vol. 117 p. 3330 - 3342
EZEQUIEL DE LA LLAVE; VALERIA MOLINERO; D. A. SCHERLIS
Role of Confinement and Surface Affinity on Filling Mechanisms and Sorption Hysteresis of Water in Nanopores
JOURNAL OF PHYSICAL CHEMISTRY C; Lugar: Washington; Año: 2012 vol. 116 p. 1833 - 1840
ALEJANDRA RICCI; N. TOGNALLI; EZEQUIEL DE LA LLAVE; CAROLINA VERICAT; LUCILA MENDEZ DE LEO; FEDERICO WILLIAMS; DAMIAN A SCHERLIS; ROBERTO SALVAREZZA; ERNESTO J CALVO
Electrochemistry of Os(2,2 0 -bpy)2ClPyCH2NHCOPh tethered to Au electrodes by S–Au and C–Au junctions
PHYSICAL CHEMISTRY CHEMICAL PHYSICS; Año: 2011 vol. 13 p. 5336 - 5345
VERÓNICA M. SÁNCHEZ; EZEQUIEL DE LA LLAVE; DAMIAN A SCHERLIS
Adsorption of ROH molecules on TiO2 surfaces at the solid-liquid interface
LANGMUIR; Año: 2011 vol. 27 p. 2411 - 2419
ESTEFANIA GONZALEZ SOLVEYRA; EZEQUIEL DE LA LLAVE; DAMIAN A SCHERLIS; VALERIA MOLINERO
Melting and Crystallization of Ice in Partially Filled Nanopores
JOURNAL OF PHYSICAL CHEMISTRY B - (Print); Lugar: Washington; Año: 2011 vol. 115 p. 14196 - 14204
EZEQUIEL DE LA LLAVE; DAMIAN A SCHERLIS
Selenium-Based Self-Assembled Monolayers: the Nature of Adsorbate-Surface Interactions
LANGMUIR; Año: 2010 vol. 26 p. 173 - 178
EMILY B. MOORE; EZEQUIEL DE LA LLAVE; KAI WELKE; DAMIAN A SCHERLIS; VALERIA MOLINERO
Freezing, melting and structure of ice in a hydrophilic nanopore
PHYSICAL CHEMISTRY CHEMICAL PHYSICS; Año: 2010 vol. 12 p. 4124 - 4134
SEBASTIAN A. SUAREZ; MARIANO FONTICELLI; ALDO A. RUBERT; E. DE LA LLAVE; DAMIAN A SCHERLIS; ROBERTO SALVAREZZA; MARCELO MARTI; FABIO DOCTOROVICH
A Surface Effect Allows HNO/NO Discrimination by a Cobalt Porphyrin Bound to Gold
INORGANIC CHEMISTRY; Año: 2010 vol. 49 p. 6955 - 6966
E. DE LA LLAVE; V. MOLINERO; D. A. SCHERLIS
Water filling of hydrophilic nanopores
JOURNAL OF CHEMICAL PHYSICS; Año: 2010 vol. 133 p. 34513 - 34522
VERONICA M. SANCHEZ,JULIE COJULUN, DAMIAN SCHERLIS
Dissociation Free Energy Profiles for Water and Methanol on TiO2 Surfaces
JOURNAL OF PHYSICAL CHEMISTRY C; Año: 2010 vol. 114 p. 11522 - 11526
VERÓNICA M. SÁNCHEZ, MARIELA SUED, DAMIÁN A. SCHERLIS
First-principles molecular dynamics simulations at solid-liquid interfaces with a continuum solvent
JOURNAL OF CHEMICAL PHYSICS; Año: 2009 vol. 131 p. 174108 - 174118
A. CALVO, P.C. ANGELOMÉ, V. M. SÁNCHEZ, D. A. SCHERLIS F. J. WILLIAMS, G.J.A.A. SOLER-ILLIA
Mesoporous aminopropyl-functionalized hybrid thin films with modulable surface and environment-responsive behavior.
CHEMISTRY OF MATERIALS; Año: 2008 p. 4661 - 4668
EZEQUIEL DE LA LLAVE; ALEJANDRA RICCI; ERNESTO CALVO; DAMIAN SCHERLIS
Binding between Carbon and the Au(111) surface and What Makes it Different from the S-Au(111) Bond
JOURNAL OF PHYSICAL CHEMISTRY C; Año: 2008 vol. 112 p. 17611 - 17617
F. DI SALVO, N. ESCOLA, D. A. SCHERLIS, D. A. ESTRIN, C. BONDÍA, D. MURGIDA, J. M. RAMALLO LÓPEZ, F. G. REQUEJO, L. SHIMON, F. DOCTOROVICH
Electronic Perturbation in a Molecular Wire.
CHEMISTRY-A EUROPEAN JOURNAL; Año: 2007 vol. 13 p. 8428 - 8436
D. A. SCHERLIS, M. COCOCCIONI, P.SIT, N. MARZARI
Simulating Heme Using DFT+U: A Step Toward Accurate Spin-State Energetics.
JOURNAL OF PHYSICAL CHEMISTRY B - (Print); Año: 2007 vol. 111 p. 7384 - 7391
M. A. MARTI, A. CRESPO, L. CAPECE, L. BOECHI, D. E. BIKIEL, D. A. SCHERLIS, D. A. ESTRIN
Dioxygen affinity in heme proteins investigated by computer simulation.
JOURNAL OF INORGANIC BIOCHEMISTRY; Año: 2006 vol. 100 p. 761 - 770
D. A. SCHERLIS, J.-L. FATTEBERT, N. MARZARI
Stacking of oligo and polythiophene cations in solution: surface tension and dielectric saturation
JOURNAL OF CHEMICAL PHYSICS; Año: 2006 vol. 124 p. 194902 - 194907
D. E. BIKIEL, L. BOECHI, L. CAPECE, A. CRESPO, P. M. DE BIASE, S. DI LELLA, M. C. GONZÁLEZ LEBRERO, M. A. MARTI, A. D. NADRA, L. L. PERISSINOTTI, D. A. SCHERLIS, D. A. ESTRIN.
Modeling heme proteins using atomistic simulations.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS; Año: 2006 vol. 8 p. 5611 - 5628
N. E. SINGH-MILLER, D. A. SCHERLIS, N. MARZARI.
The Effect of Counterions on the Interactions of Charged Oligothiophenes.
JOURNAL OF PHYSICAL CHEMISTRY B - (Print); Año: 2006 vol. 110 p. 24822 - 24826
H. J. KULIK, M. COCOCCIONI, D. A. SCHERLIS, N. MARZARI.
Density Functional Theory in Transition-Metal Chemistry: A Self-Consistent Hubbard U Approach.
PHYSICAL REVIEW LETTERS; Año: 2006 vol. 97 p. 103001 - 103004
. A. SCHERLIS, J.-L. FATTEBERT, F. GYGI, M. COCOCCIONI, N. MARZARI
A unified electrostatic and cavitation model for first-principles molecular dynamics in solution.
JOURNAL OF CHEMICAL PHYSICS; Año: 2006 vol. 124 p. 74103 - 74114
D. A. SCHERLIS, N. MARZARI.
pi-Stacking in thiophene oligomers as the driving force for electroactive materials and devices
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY; Año: 2005 vol. 127 p. 3207 - 3212
D. A. SCHERLIS, Y. J. LEE, C. ROVIRA, S. ADAMS, R. M. NIEMINEN, P. ORDEJÓN, E. CANADELL.
Concerning the origin of superstructures in Hydrogen Molybdenum Bronzes HxMoO3.
SOLID STATE IONICS; Año: 2004 vol. 168 p. 291 - 298
D. A. SCHERLIS, N. MARZARI.
pi-Stacking of charged thiophene oligomers.
JOURNAL OF PHYSICAL CHEMISTRY B; Año: 2004 vol. 108 p. 17791 - 17795
M. A. MARTÍ, D. A. SCHERLIS, F. A. DOCTOROVICH, P. ORDEJÓN, D. A. ESTRIN.
Modulation of the NO trans effect in heme proteins: implications for the activation of soluble Guanylate Cyclase.
JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY; Año: 2003 vol. 5 p. 595 - 600
A. CRESPO, D. A. SCHERLIS, M. A. MARTI, P. ORDEJON, A. E. ROITBERG, D. A. ESTRIN
A DFT-Based QM-MM Approach Designed for the Treatment of Large Molecular Systems: Application to Chorismate Mutase
JOURNAL OF PHYSICAL CHEMISTRY B; Año: 2003 vol. 107 p. 13728 - 13736
D. A. SCHERLIS, D. A. ESTRIN
Structure and spin-state energetics of an Iron Porphyrin Model: an assessment of theoretical methods
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY; Año: 2002 vol. 87 p. 158 - 166
D. A. SCHERLIS, M. A. MARTÍ, P. ORDEJON, D. A. ESTRIN
Environment effects on chemical reactivity of Heme Proteins
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY; Año: 2002 vol. 90 p. 1505 - 1514
M.C. GONZÁLEZ LEBRERO, D. A. SCHERLIS, G. L. ESTIÚ, J. A. OLABE, D. A. ESTRIN
Theoretical investigation on the electronic structure of Pentacyanoferrate(II) Complexes with NO+, NO, and NO- Ligands. Redox interconversion, protonation and cyanide-releasing reactions
INORGANIC CHEMISTRY; Año: 2001 vol. 40 p. 4127 - 4133
D. A. SCHERLIS, D. A. ESTRIN
Hydrogen Bonding and Oxygen Affinity of Hemoglobins.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY; Año: 2001 vol. 123 p. 8436 - 8437
D. A. SCHERLIS, C. B. CYMERYNG, D. A. ESTRIN
Nitric Oxide Binding to Ferric Cytochrome P450
INORGANIC CHEMISTRY; Año: 2000 vol. 39 p. 2352 - 2359
J. RODRÍGUEZ, D. A. SCHERLIS, D. A. ESTRIN, P. F. ARAMENDÍA, R. M. NEGRI
AM1 study of the ground and excited state potential energy surfaces of symmetric carbocyanines
JOURNAL OF PHYSICAL CHEMISTRY A; Año: 1997 vol. 101 p. 6998 - 7006