| Density Functional Theory in Transition-Metal Chemistry: <?format ?>A Self-Consistent Hubbard Approach HJ Kulik, M Cococcioni, DA Scherlis, N Marzari Physical Review Letters 97 (10), 103001, 2006 | 716 | 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 | 340 | 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 | 187 | 2018 |
| 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 | 158 | 2006 |
| 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 | 158 | 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 | 147 | 2007 |
| 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 | 108 | 2019 |
| 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 | 108 | 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 | 107 | 2011 |
| Vapor pressure of water nanodroplets MH Factorovich, V Molinero, DA Scherlis Journal of the American Chemical Society 136 (12), 4508-4514, 2014 | 102 | 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 | 93 | 2002 |
| 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 | 88 | 2006 |
| 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 | 88 | 2005 |
| 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 | 83 | 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 | 76 | 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 | 75 | 2009 |
| Structure and dynamics of nanoconfined water and aqueous solutions HR Corti, GA Appignanesi, MC Barbosa, JR Bordin, C Calero, ... The European Physical Journal E 44, 1-50, 2021 | 71 | 2021 |
| 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 | 71 | 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 | 65 | 2014 |
| π-Stacking in charged thiophene oligomers DA Scherlis, N Marzari The Journal of Physical Chemistry B 108 (46), 17791-17795, 2004 | 65 | 2004 |
