BUSTAMANTE, CARLOS M.; GADEA, ESTEBAN D.; TODOROV, TCHAVDAR N.; HORSFIELD, ANDREW; STELLA, LORENZO; SCHERLIS, DAMIAN A.

Fluorescence in quantum dynamics: Accurate spectra require post-mean-field approaches

JOURNAL OF CHEMICAL PHYSICS; Año: 2023 vol. 158

CORTÉS, HENRY A.; SCHERLIS, DAMIAN A.; FACTOROVICH, MATÍAS H.

Partition Constant of Binary Mixtures for the Equilibrium between a Bulk and a Confined Phase

JOURNAL OF PHYSICAL CHEMISTRY B - (Print); Año: 2022 vol. 126 p. 6985 - 6996

GADEA, ESTEBAN D.; BUSTAMANTE, CARLOS M.; TODOROV, TCHAVDAR N.; SCHERLIS, DAMIÁN A.

Radiative thermalization in semiclassical simulations of light-matter interaction

Physical Review A; Año: 2022 vol. 105

BUSTAMANTE, CARLOS M.; GADEA, ESTEBAN D.; TODOROV, TCHAVDAR N.; SCHERLIS, DAMIÁN A.

Tailoring Cooperative Emission in Molecules: Superradiance and Subradiance from First-Principles Simulations

Journal of Physical Chemistry Letters; Año: 2022 vol. 13 p. 11601 - 11609

BUSTAMANTE, CARLOS M.; SCHERLIS, DAMIÁN A.

Doping and coupling strength in molecular conductors: Polyacetylene as a case study

PHYSICAL CHEMISTRY CHEMICAL PHYSICS; Año: 2021 vol. 23 p. 26974 - 26980

BUSTAMANTE, CARLOS M.; GADEA, ESTEBAN D.; HORSFIELD, ANDREW; TCHAVDAR TODOROV; GONZÁLEZ LEBRERO, MARIANO C.; DAMIAN A. SCHERLIS

Dissipative Equation of Motion for Electromagnetic Radiation in Quantum Dynamics

PHYSICAL REVIEW LETTERS; Lugar: New York; Año: 2021 vol. 126 p. 87401 - 87401

CORTI, HORACIO R.; APPIGNANESI, GUSTAVO A.; BARBOSA, MARCIA C.; BORDIN, J. RAFAEL; CALERO, CARLES; CAMISASCA, GAIA; ELOLA, M. DOLORES; FRANZESE, GIANCARLO; GALLO, PAOLA; HASSANALI, ALI; HUANG, KAI; LARIA, DANIEL; MENÉNDEZ, CINTIA A.; DE OCA, JOAN M. MONTES; LONGINOTTI, M. PAULA; RODRIGUEZ, JAVIER; ROVERE, MAURO; SCHERLIS, DAMIÁN; SZLEIFER, IGAL

Structure and dynamics of nanoconfined water and aqueous solutions

European Physical Journal E; Año: 2021 vol. 44

GADEA, ESTEBAN D.; PEREZ SIRKIN, YAMILA A.; MOLINERO, VALERIA; SCHERLIS, DAMIAN A.

Electrochemically Generated Nanobubbles: Invariance of the Current with Respect to Electrode Size and Potential

The Journal of Physical Chemistry Letters; Año: 2020 vol. 11 p. 6573 - 6579

RAMIREZ, FRANCISCO F.; BUSTAMENTE, CARLOS M.; GONZÁLEZ LEBRERO, MARIANO C.; SCHERLIS, DAMIÁN A.

Transport and Spectroscopy in Conjugated Molecules: Two Properties and a Single Rationale

JOURNAL OF CHEMICAL THEORY AND COMPUTATION; Año: 2020 vol. 16 p. 2930 - 2940

FEDERICO PEDRON; FEDERICO ISSOGLIO; DARIO ESTRIN; DAMIAN A SCHERLIS

Electron transfer pathways from quantum dynamics simulations

JOURNAL OF CHEMICAL PHYSICS; Año: 2020

BUSTAMANTE, CARLOS M.; TCHAVDAR TODOROV; SÁNCHEZ, CRISTIÁN G.; HORSFIELD, ANDREW; DAMIAN A. SCHERLIS

A simple approximation to the electron-phonon interaction in population dynamics

JOURNAL OF CHEMICAL PHYSICS; Lugar: New York; Año: 2020 vol. 153 p. 234108 - 234108

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

BUSTAMANTE, CARLOS M.; RAMÍREZ, FRANCISCO F.; SÁNCHEZ, CRISTIÁN G.; SCHERLIS, DAMIÁN A.

Multiscale approach to electron transport dynamics

JOURNAL OF CHEMICAL PHYSICS; Año: 2019 vol. 151

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

OESTREICHER, VÍCTOR; HUNT, DIEGO; TORRES-CAVANILLAS, RAMÓN; ABELLÁN, GONZALO; SCHERLIS, DAMIÁN A.; JOBBÁGY, MATÍAS

Halide-Mediated Modification of Magnetism and Electronic Structure of α-Co(II) Hydroxides: Synthesis, Characterization, and DFT+U Simulations

INORGANIC CHEMISTRY; Lugar: Washington; Año: 2019 vol. 58 p. 9414 - 9424

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