Density Functional Theory in Transition-Metal Chemistry: A Self-Consistent Hubbard HJ Kulik, M Cococcioni, DA Scherlis, N Marzari
Physical Review Letters 97 (10), 103001, 2006
403 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
206 2010 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
129 2003 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
115 2007 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), 074103, 2006
110 2006 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
89 2006 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
83 2002 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
75 2005 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
72 2011 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
71 2006 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), 174108, 2009
66 2009 Vapor pressure of water nanodroplets MH Factorovich, V Molinero, DA Scherlis
Journal of the American Chemical Society 136 (12), 4508-4514, 2014
58 2014 Mesoporous aminopropyl-functionalized hybrid thin films with modulable surface and environment-responsive behavior A Calvo, PC Angelomé, VM Sánchez, DA Scherlis, FJ Williams, ...
Chemistry of Materials 20 (14), 4661-4668, 2008
57 2008 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
57 1997 π-Stacking in charged thiophene oligomers DA Scherlis, N Marzari
The Journal of Physical Chemistry B 108 (46), 17791-17795, 2004
55 2004 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
49 2013 Modulation of the NO trans effect in heme proteins: implications for the activation of soluble guanylate cyclase MA Martí, DA Scherlis, FA Doctorovich, P Ordejón, DA Estrin
JBIC Journal of Biological Inorganic Chemistry 8 (6), 595-600, 2003
47 2003 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
46 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
45 2014 Water filling of hydrophilic nanopores E de la Llave, V Molinero, DA Scherlis
The Journal of chemical physics 133 (3), 034513, 2010
43 2010 