Damián A. Scherlis

Density Functional Theory in Transition-Metal Chemistry: A Self-Consistent Hubbard<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>U</mml:mi></mml:math>Approach

Heather J. Kulik, Matteo Cococcioni, Damián A. Scherlis et al. · Physical Review Letters · 2006 · 636 citations · Full text

Freezing, melting and structure of ice in a hydrophilic nanopore

Emily B. Moore, Ezequiel de la Llave, Kai Welke et al. · Physical Chemistry Chemical Physics · 2010 · 303 citations · Full text

Engineering, Nanoporous Material, Homogeneous Nucleation +23

Mechanisms of Nucleation and Stationary States of Electrochemically Generated Nanobubbles

Yamila A. Perez Sirkin, Esteban D. Gadea, Damián A. Scherlis et al. · Journal of the American Chemical Society · 2019 · 141 citations · Full text

Simulation of Heme Using DFT + U:  A Step toward Accurate Spin-State Energetics

Damián A. Scherlis, Matteo Cococcioni, Patrick H.‐L. Sit et al. · The Journal of Physical Chemistry B · 2007 · 133 citations · Full text

Engineering, Magnetic Resonance, Computational Chemistry +17

A DFT-Based QM-MM Approach Designed for the Treatment of Large Molecular Systems:  Application to Chorismate Mutase

Alejandro Crespo, Damián A. Scherlis, Marcelo A. Martí et al. · The Journal of Physical Chemistry B · 2003 · 129 citations

Active Sites, Computational Chemistry, Molecular Design +18