| 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 | 3080 | 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 | 2973 | 2006 |
| Modeling polymorphic molecular crystals with electronic structure theory GJO Beran Chemical reviews 116 (9), 5567-5613, 2016 | 358 | 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 | 290 | 2009 |
| Predicting organic crystal lattice energies with chemical accuracy GJO Beran, K Nanda The Journal of Physical Chemistry Letters 1 (24), 3480-3487, 2010 | 230 | 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 | 155 | 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 | 145 | 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 | 144 | 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 | 124 | 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 | 118 | 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 | 109 | 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 | 106 | 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 | 96 | 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 | 93 | 2016 |
| Phys. Chem. Chem. Phys. Y Shao, LF Molnar, Y Jung, J Kussmann, C Ochsenfeld, ST Brown, ... Phys. Chem. Chem. Phys 8, 3172, 2006 | 87 | 2006 |
| 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 | 80 | 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 | 79 | 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 | 73 | 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 | 71 | 2003 |
| Predicting molecular crystal properties from first principles: Finite-temperature thermochemistry to NMR crystallography GJO Beran, JD Hartman, YN Heit Accounts of Chemical Research 49 (11), 2501-2508, 2016 | 70 | 2016 |
Joshua HartmanUniversity of California, Riverside在 ucr.edu 的电子邮件经过验证
