High performance computational chemistry: An overview of NWChem a distributed parallel application
Kendall, Ricky A., Aprà, Edoardo, Bernholdt, David E., Bylaska, Eric J., Dupuis, Michel, Fann, George I., Harrison, Robert J., Ju, Jialin, Nichols, Jeffrey A., Nieplocha, Jarek, Straatsma, T.P., Windus, Theresa L., Wong, Adrian T.
Published in Computer physics communications (01.06.2000)
Published in Computer physics communications (01.06.2000)
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Journal Article
Molecular docking of balanol to dynamics snapshots of protein kinase A
Wong, Chung F., Kua, Jeremy, Zhang, Yingkai, Straatsma, T.P., McCammon, J. Andrew
Published in Proteins, structure, function, and bioinformatics (01.12.2005)
Published in Proteins, structure, function, and bioinformatics (01.12.2005)
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Journal Article
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
Valiev, M., Bylaska, E.J., Govind, N., Kowalski, K., Straatsma, T.P., Van Dam, H.J.J., Wang, D., Nieplocha, J., Apra, E., Windus, T.L., de Jong, W.A.
Published in Computer physics communications (01.09.2010)
Published in Computer physics communications (01.09.2010)
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Journal Article
Non-orthogonal Configuration Interaction Study on the Effect of Thermal Distortions on the Singlet Fission Process in Photoexcited Pure and B,N-Doped Pentacene Crystals
López, Xavier, Straatsma, Tjerk P., Sánchez-Mansilla, Aitor, de Graaf, Coen
Published in Journal of physical chemistry. C (24.08.2023)
Published in Journal of physical chemistry. C (24.08.2023)
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Journal Article
Multilayer Divide-Expand-Consolidate Coupled-Cluster Method: Demonstrative Calculations of the Adsorption Energy of Carbon Dioxide in the Mg-MOF-74 Metal–Organic Framework
Barnes, Ashleigh L, Bykov, Dmytro, Lyakh, Dmitry I, Straatsma, Tjerk P
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (10.10.2019)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (10.10.2019)
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Journal Article
On eliminating synchronous communication in molecular simulations to improve scalability
Straatsma, T.P., Chavarría-Miranda, Daniel G.
Published in Computer physics communications (01.12.2013)
Published in Computer physics communications (01.12.2013)
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Journal Article
Molecular Dynamics Studies on the HIV-1 Integrase Catalytic Domain
Lins, Roberto D., Briggs, James M., Straatsma, T.P., Carlson, Heather A., Greenwald, Jason, Choe, Senyon, Andrew McCammon, J.
Published in Biophysical journal (01.06.1999)
Published in Biophysical journal (01.06.1999)
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Journal Article