关注
Hubertus Johannes Jacobus van Dam
Hubertus Johannes Jacobus van Dam
在 bnl.gov 的电子邮件经过验证 - 首页
标题
引用次数
引用次数
年份
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
44062010
The GAMESS-UK electronic structure package: algorithms, developments and applications
MF Guest*, IJ Bush, HJJ Van Dam, P Sherwood, JMH Thomas, ...
Molecular physics 103 (6-8), 719-747, 2005
5672005
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
5202020
NWChem
E Apra, EJ Bylaska, WA de Jong, N Govind, K Kowalski, TP Straatsma, ...
American Institute of Physics, 2020
205*2020
Point defects in ZnO
AA Sokol, SA French, ST Bromley, CRA Catlow, HJJ van Dam, ...
Faraday discussions 134, 267-282, 2007
1972007
Utilizing high performance computing for chemistry: parallel computational chemistry
WA De Jong, E Bylaska, N Govind, CL Janssen, K Kowalski, T Müller, ...
Physical Chemistry Chemical Physics 12 (26), 6896-6920, 2010
1002010
Starting SCF calculations by superposition of atomic densities
JH Van Lenthe, R Zwaans, HJJ Van Dam, MF Guest
Journal of computational chemistry 27 (8), 926-932, 2006
842006
High-throughput virtual screening and validation of a SARS-CoV-2 main protease noncovalent inhibitor
A Clyde, S Galanie, DW Kneller, H Ma, Y Babuji, B Blaiszik, A Brace, ...
Journal of chemical information and modeling 62 (1), 116-128, 2021
782021
GAMESS-UK User’s Guide and Reference Manual
MF Guest, J Kendrick, JH Van Lenthe, P Sherwood
Computing for Science Ltd., Daresbury Laboratory, Warrington, England, 1993
681993
Simulating one-photon absorption and resonance Raman scattering spectra using analytical excited state energy gradients within time-dependent density functional theory
DW Silverstein, N Govind, HJJ Van Dam, L Jensen
Journal of chemical theory and computation 9 (12), 5490-5503, 2013
602013
From NWChem to NWChemEx: Evolving with the computational chemistry landscape
K Kowalski, R Bair, NP Bauman, JS Boschen, EJ Bylaska, J Daily, ...
Chemical reviews 121 (8), 4962-4998, 2021
522021
QM/MM modelling of the TS-1 catalyst using HPCx
J To, P Sherwood, AA Sokol, IJ Bush, CRA Catlow, HJJ Van Dam, ...
Journal of Materials Chemistry 16 (20), 1919-1926, 2006
492006
Structure, optical properties and defects in nitride (III–V) nanoscale cage clusters
SA Shevlin, ZX Guo, HJJ Van Dam, P Sherwood, CRA Catlow, AA Sokol, ...
Physical Chemistry Chemical Physics 10 (14), 1944-1959, 2008
482008
Noniterative multireference coupled cluster methods on heterogeneous CPU–GPU systems
K Bhaskaran-Nair, W Ma, S Krishnamoorthy, O Villa, HJJ van Dam, ...
Journal of Chemical Theory and Computation 9 (4), 1949-1957, 2013
452013
Describing Excited State Relaxation and Localization in TiO2 Nanoparticles Using TD-DFT
E Berardo, HS Hu, HJJ Van Dam, SA Shevlin, SM Woodley, K Kowalski, ...
Journal of Chemical Theory and Computation 10 (12), 5538-5548, 2014
422014
The size consistency of multi-reference Møller–Plesset perturbation theory
HJJ Van Dam, JH VAN LENTHE, P Pulay
Molecular Physics 93 (3), 431-439, 1998
411998
NWChem: scalable parallel computational chemistry
HJJ van Dam, WA De Jong, E Bylaska, N Govind, K Kowalski, ...
Wiley Interdisciplinary Reviews: Computational Molecular Science 1 (6), 888-894, 2011
372011
Exact size consistency of multireference Møller–Plesset perturbation theory
HJJ van Dam, JH van Lenthe, PJA Ruttink
International journal of quantum chemistry 72 (6), 549-558, 1999
351999
On the suitability of MPI as a PGAS runtime
J Daily, A Vishnu, B Palmer, H Van Dam, D Kerbyson
2014 21st International Conference on High Performance Computing (HiPC), 1-10, 2014
342014
Formation of heteroatom active sites in zeolites by hydrolysis and inversion
J To, AA Sokol, SA French, CRA Catlow, P Sherwood, HJJ van Dam
Angewandte Chemie International Edition 45 (10), 1633-1638, 2006
342006
系统目前无法执行此操作,请稍后再试。
文章 1–20