Gregory J. O. Beran

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Yihan Shao, Zhengting Gan, Evgeny Epifanovsky et al. · Molecular Physics · 2014 · 3.1K citations

Program Package, Engineering, Theoretical Inorganic Chemistry +22

Computational Investigation of Thermochemistry and Kinetics of Steam Methane Reforming on Ni(111) under Realistic Conditions

D. Wayne Blaylock, Teppei Ogura, William H. Green et al. · The Journal of Physical Chemistry C · 2009 · 251 citations

Engineering, Gas Conversion, Energy Conversion +18

Predicting Organic Crystal Lattice Energies with Chemical Accuracy

Gregory J. O. Beran, Kaushik Nanda · The Journal of Physical Chemistry Letters · 2010 · 213 citations

Crystal Structure, Engineering, Post-mp2 Corrections +16

Accurate Molecular Crystal Lattice Energies from a Fragment QM/MM Approach with On-the-Fly Ab Initio Force Field Parametrization

Shuhao Wen, Gregory J. O. Beran · Journal of Chemical Theory and Computation · 2011 · 141 citations

Crystal Structure, Engineering, Fragment Qm/mm Approach +18

Boron Carbides as Efficient, Metal‐Free, Visible‐Light‐Responsive Photocatalysts

Ji‐Kai Liu, Shuhao Wen, Yang Hou et al. · Angewandte Chemie International Edition · 2013 · 139 citations

Materials Science, Inorganic Chemistry, Chemical Engineering +15