Gregory Beran
Gregory Beran
Department of Chemistry, University of California at Riverside
Verified email at - Homepage
Cited by
Cited by
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, ...
Molecular Physics 113 (2), 184-215, 2015
Advances in methods and algorithms in a modern quantum chemistry program package
Y Shao, LF Molnar, Y Jung, J Kussmann, C Ochsenfeld, ST Brown, ...
Physical Chemistry Chemical Physics 8 (27), 3172-3191, 2006
Modeling polymorphic molecular crystals with electronic structure theory
GJO Beran
Chemical reviews 116 (9), 5567-5613, 2016
Computational investigation of thermochemistry and kinetics of steam methane reforming on Ni (111) under realistic conditions
DW Blaylock, T Ogura, WH Green, GJO Beran
The Journal of Physical Chemistry C 113 (12), 4898-4908, 2009
Predicting organic crystal lattice energies with chemical accuracy
GJO Beran, K Nanda
The Journal of Physical Chemistry Letters 1 (24), 3480-3487, 2010
Accurate molecular crystal lattice energies from a fragment QM/MM approach with on-the-fly ab initio force field parametrization
S Wen, GJO Beran
Journal of Chemical Theory and Computation 7 (11), 3733-3742, 2011
Boron carbides as efficient, metal‐free, visible‐light‐responsive photocatalysts
J Liu, S Wen, Y Hou, F Zuo, GJO Beran, P Feng
Angewandte Chemie International Edition 52 (11), 3241-3245, 2013
Practical quantum mechanics-based fragment methods for predicting molecular crystal properties
S Wen, K Nanda, Y Huang, GJO Beran
Physical Chemistry Chemical Physics 14 (21), 7578-7590, 2012
Approximating quantum many-body intermolecular interactions in molecular clusters using classical polarizable force fields
GJO Beran
The Journal of chemical physics 130 (16), 2009
Benchmark fragment-based 1 H, 13 C, 15 N and 17 O chemical shift predictions in molecular crystals
JD Hartman, RA Kudla, GM Day, LJ Mueller, GJO Beran
Physical Chemistry Chemical Physics 18 (31), 21686-21709, 2016
Toward a comprehensive model of the synthesis of TiO2 particles from TiCl4
RH West, MS Celnik, OR Inderwildi, M Kraft, GJO Beran, WH Green
Industrial & Engineering Chemistry Research 46 (19), 6147-6156, 2007
Benchmark calculations of three-body intermolecular interactions and the performance of low-cost electronic structure methods
J Rezac, Y Huang, P Hobza, GJO Beran
Journal of chemical theory and computation 11 (7), 3065-3079, 2015
First-Principles Thermochemistry for the Production of TiO2 from TiCl4
RH West, GJO Beran, WH Green, M Kraft
The Journal of Physical Chemistry A 111 (18), 3560-3565, 2007
How important is thermal expansion for predicting molecular crystal structures and thermochemistry at finite temperatures?
YN Heit, GJO Beran
Acta Crystallographica Section B: Structural Science, Crystal Engineering …, 2016
Accidental degeneracy in crystalline aspirin: New insights from high-level ab initio calculations
S Wen, GJO Beran
Crystal growth & design 12 (5), 2169-2172, 2012
Fragment-based 13C nuclear magnetic resonance chemical shift predictions in molecular crystals: An alternative to planewave methods
JD Hartman, S Monaco, B Schatschneider, GJO Beran
The Journal of Chemical Physics 143 (10), 2015
Predicting finite-temperature properties of crystalline carbon dioxide from first principles with quantitative accuracy
YN Heit, KD Nanda, GJO Beran
Chemical science 7 (1), 246-255, 2016
Approaching closed-shell accuracy for radicals using coupled cluster theory with perturbative triple substitutions
GJO Beran, SR Gwaltney, M Head-Gordon
Physical Chemistry Chemical Physics 5 (12), 2488-2493, 2003
Prediction of organic molecular crystal geometries from MP2-level fragment quantum mechanical/molecular mechanical calculations
KD Nanda, GJO Beran
The Journal of Chemical Physics 137 (17), 2012
Crystal polymorphism in oxalyl dihydrazide: Is empirical DFT-D accurate enough?
S Wen, GJO Beran
Journal of Chemical Theory and Computation 8 (8), 2698-2705, 2012
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