| NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations M Valiev, EJ Bylaska, N Govind, K Kowalski, TP Straatsma, HJJ Van Dam, ... Computer Physics Communications 181 (9), 1477-1489, 2010 | 4412 | 2010 |
| NWChem, a computational chemistry package for parallel computers, Version 5.1 EJ Bylaska, WA De Jong, N Govind, K Kowalski, TP Straatsma, M Valiev, ... Pacific Northwest National Laboratory, Richland, Washington 99352, 0999, 2007 | 578 | 2007 |
| NWChem: Past, present, and future E Apra, EJ Bylaska, WA De Jong, N Govind, K Kowalski, TP Straatsma, ... The Journal of chemical physics 152 (18), 2020 | 528 | 2020 |
| NWChem E Apra, EJ Bylaska, WA de Jong, N Govind, K Kowalski, TP Straatsma, ... American Institute of Physics, 2020 | 187 | 2020 |
| A reduced dimensionality, six-degree-of-freedom, quantum calculation of the reaction D Wang, JM Bowman The Journal of chemical physics 115 (5), 2055-2061, 2001 | 124 | 2001 |
| The importance of an accurate vibrational partition function in full dimensionality calculations of the reaction JM Bowman, D Wang, X Huang, F Huarte-Larrañaga, U Manthe The Journal of Chemical Physics 114 (21), 9683-9684, 2001 | 99 | 2001 |
| Quantum dynamics study of the reaction HD+ OH→ H+ DOH, D+ HOH DH Zhang, JZH Zhang, Y Zhang, D Wang, Q Zhang The Journal of chemical physics 102 (19), 7400-7408, 1995 | 94 | 1995 |
| Quantal study of the exchange reaction for N+ N2 using an ab initio potential energy surface D Wang, JR Stallcop, WM Huo, CE Dateo, DW Schwenke, H Partridge, ... Journal of Chemical Physics 118 (5), 2186-2189, 2002 | 80 | 2002 |
| Resonances in the reaction due to van der Waals minima T Xie, D Wang, JM Bowman, DE Manolopoulos The Journal of chemical physics 116 (17), 7461-7467, 2002 | 70 | 2002 |
| Quantum dynamics study of Li+ HF reaction W Zhu, D Wang, JZH Zhang Theoretical Chemistry Accounts 96, 31-38, 1997 | 54 | 1997 |
| Oscillating collective motion of active rotors in confinement P Liu, H Zhu, Y Zeng, G Du, L Ning, D Wang, K Chen, Y Lu, N Zheng, F Ye, ... Proceedings of the National Academy of Sciences 117 (22), 11901-11907, 2020 | 53 | 2020 |
| A full dimensional, nine-degree-of-freedom, time-dependent quantum dynamics study for the H2+ C2H reaction D Wang The Journal of chemical physics 124 (20), 2006 | 49 | 2006 |
| Quantum dynamics study for D2+ OH reaction Y Zhang, D Zhang, W Li, Q Zhang, D Wang, DH Zhang, JZH Zhang The Journal of Physical Chemistry 99 (46), 16824-16828, 1995 | 48 | 1995 |
| Quantum dynamics study of the Cl+ CH 4→ HCl+ CH 3 reaction: reactive resonance, vibrational excitation reactivity, and rate constants F Meng, W Yan, D Wang Physical Chemistry Chemical Physics 14 (39), 13656-13662, 2012 | 45 | 2012 |
| Hybrid Quantum Mechanical/Molecular Mechanics Study of the SN2 Reaction of CH3Cl+OH– in Water H Yin, D Wang, M Valiev The Journal of Physical Chemistry A 115 (43), 12047-12052, 2011 | 43 | 2011 |
| A computational analysis of the binding model of MDM2 with inhibitors G Hu, D Wang, X Liu, Q Zhang Journal of computer-aided molecular design 24, 687-697, 2010 | 38 | 2010 |
| Some insights into mechanism for binding and drug resistance of wild type and I50V V82A and I84V mutations in HIV-1 protease with GRL-98065 inhibitor from molecular dynamic … GD Hu, T Zhu, SL Zhang, D Wang, QG Zhang European journal of medicinal chemistry 45 (1), 227-235, 2010 | 37 | 2010 |
| Semirigid vibrating rotor target model for dissociation on a Ni(111) surface Y Xiang, JZH Zhang, DY Wang The Journal of chemical physics 117 (16), 7698-7704, 2002 | 37 | 2002 |
| A new, double-inversion mechanism of the F−+ CH 3 Cl SN 2 reaction in aqueous solution P Liu, D Wang, Y Xu Physical Chemistry Chemical Physics 18 (46), 31895-31903, 2016 | 35 | 2016 |
| Quantum study of the exchange reaction: State-to-state reaction probabilities, initial state selected probabilities, Feshbach resonances, and product … D Wang, WM Huo, CE Dateo, DW Schwenke, JR Stallcop The Journal of chemical physics 120 (13), 6041-6050, 2004 | 35 | 2004 |
