Damian Scherlis
Cited by
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Density functional theory in transition-metal chemistry: A self-consistent Hubbard U approach
HJ Kulik, M Cococcioni, DA Scherlis, N Marzari
arXiv preprint cond-mat/0608285, 2006
Freezing, melting and structure of ice in a hydrophilic nanopore
EB Moore, E De La Llave, K Welke, DA Scherlis, V Molinero
Physical Chemistry Chemical Physics 12 (16), 4124-4134, 2010
Spectroscopy in complex environments from QM–MM simulations
UN Morzan, DJ Alonso de Armino, NO Foglia, F Ramirez, ...
Chemical reviews 118 (7), 4071-4113, 2018
A DFT-based QM-MM approach designed for the treatment of large molecular systems: Application to chorismate mutase
A Crespo, DA Scherlis, MA Martí, P Ordejón, AE Roitberg, DA Estrin
The Journal of Physical Chemistry B 107 (49), 13728-13736, 2003
A unified electrostatic and cavitation model for first-principles molecular dynamics in solution
DA Scherlis, JL Fattebert, F Gygi, M Cococcioni, N Marzari
The Journal of chemical physics 124 (7), 2006
Simulation of heme using DFT+ U: A step toward accurate spin-state energetics
DA Scherlis, M Cococcioni, P Sit, N Marzari
The Journal of Physical Chemistry B 111 (25), 7384-7391, 2007
Dioxygen affinity in heme proteins investigated by computer simulation
MA Marti, A Crespo, L Capece, L Boechi, DE Bikiel, DA Scherlis, ...
Journal of inorganic biochemistry 100 (4), 761-770, 2006
Melting and crystallization of ice in partially filled nanopores
E Gonzalez Solveyra, E de la Llave, DA Scherlis, V Molinero
The Journal of Physical Chemistry B 115 (48), 14196-14204, 2011
Vapor pressure of water nanodroplets
MH Factorovich, V Molinero, DA Scherlis
Journal of the American Chemical Society 136 (12), 4508-4514, 2014
Structure and spin‐state energetics of an iron porphyrin model: An assessment of theoretical methods
DA Scherlis, DA Estrin
International journal of quantum chemistry 87 (3), 158-166, 2002
Mechanisms of nucleation and stationary states of electrochemically generated nanobubbles
YA Perez Sirkin, ED Gadea, DA Scherlis, V Molinero
Journal of the American Chemical Society 141 (27), 10801-10811, 2019
π-Stacking in thiophene oligomers as the driving force for electroactive materials and devices
DA Scherlis, N Marzari
Journal of the American Chemical Society 127 (9), 3207-3212, 2005
Modeling heme proteins using atomistic simulations
DE Bikiel, L Boechi, L Capece, A Crespo, PM De Biase, S Di Lella, ...
Physical Chemistry Chemical Physics 8 (48), 5611-5628, 2006
Mesoporous aminopropyl-functionalized hybrid thin films with modulable surface and environment-responsive behavior
A Calvo, PC Angelome, VM Sanchez, DA Scherlis, FJ Williams, ...
Chemistry of Materials 20 (14), 4661-4668, 2008
Structure, Dynamics, and Phase Behavior of Water in TiO2 Nanopores
E Gonzalez Solveyra, E de la Llave, V Molinero, GJAA Soler-Illia, ...
The Journal of Physical Chemistry C 117 (7), 3330-3342, 2013
First-principles molecular dynamics simulations at solid-liquid interfaces with a continuum solvent
VM Sánchez, M Sued, DA Scherlis
The Journal of chemical physics 131 (17), 2009
A surface effect allows HNO/NO discrimination by a cobalt porphyrin bound to gold
SA Suárez, MH Fonticelli, AA Rubert, E de la Llave, D Scherlis, ...
Inorganic chemistry 49 (15), 6955-6966, 2010
Sorption isotherms of water in nanopores: Relationship between hydropohobicity, adsorption pressure, and hysteresis
MH Factorovich, E Gonzalez Solveyra, V Molinero, DA Scherlis
The Journal of Physical Chemistry C 118 (29), 16290-16300, 2014
AM1 study of the ground and excited state potential energy surfaces of symmetric carbocyanines
J Rodriguez, D Scherlis, D Estrin, PF Aramendía, RM Negri
The Journal of Physical Chemistry A 101 (37), 6998-7006, 1997
π-Stacking in charged thiophene oligomers
DA Scherlis, N Marzari
The Journal of Physical Chemistry B 108 (46), 17791-17795, 2004
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