From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape
Kowalski, Karol, Bair, Raymond, Bauman, Nicholas P, Boschen, Jeffery S, Bylaska, Eric J, Daily, Jeff, de Jong, Wibe A, Dunning, Thom, Govind, Niranjan, Harrison, Robert J, Keçeli, Murat, Keipert, Kristopher, Krishnamoorthy, Sriram, Kumar, Suraj, Mutlu, Erdal, Palmer, Bruce, Panyala, Ajay, Peng, Bo, Richard, Ryan M, Straatsma, T. P, Sushko, Peter, Valeev, Edward F, Valiev, Marat, van Dam, Hubertus J. J, Waldrop, Jonathan M, Williams-Young, David B, Yang, Chao, Zalewski, Marcin, Windus, Theresa L
Published in Chemical reviews (28.04.2021)
Published in Chemical reviews (28.04.2021)
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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
Characterization of Chitin and Chitosan Molecular Structure in Aqueous Solution
Franca, Eduardo F, Lins, Roberto D, Freitas, Luiz C. G, Straatsma, T. P
Published in Journal of chemical theory and computation (09.12.2008)
Published in Journal of chemical theory and computation (09.12.2008)
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Journal Article
Force-Field Development and Molecular Dynamics of [NiFe] Hydrogenase
Smith, Dayle M. A, Xiong, Yijia, Straatsma, T. P, Rosso, Kevin M, Squier, Thomas C
Published in Journal of chemical theory and computation (12.06.2012)
Published in Journal of chemical theory and computation (12.06.2012)
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Journal Article
Computer Simulation of Uranyl Uptake by the Rough Lipopolysaccharide Membrane of Pseudomonas aeruginosa
Lins, Roberto D, Vorpagel, Erich R, Guglielmi, Matteo, Straatsma, T. P
Published in Biomacromolecules (01.01.2008)
Published in Biomacromolecules (01.01.2008)
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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
Electronic Coupling between Heme Electron-Transfer Centers and Its Decay with Distance Depends Strongly on Relative Orientation
Smith, Dayle M. A, Rosso, Kevin M, Dupuis, Michel, Valiev, Marat, Straatsma, T. P
Published in The journal of physical chemistry. B (10.08.2006)
Published in The journal of physical chemistry. B (10.08.2006)
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Journal Article
Molecular Dynamics of Organophosphorous Hydrolases Bound to the Nerve Agent Soman
Soares, Thereza A, Osman, Mohamed A, Straatsma, T. P
Published in Journal of chemical theory and computation (01.07.2007)
Published in Journal of chemical theory and computation (01.07.2007)
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Journal Article
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
A Nonorthogonal Configuration Interaction Approach to Singlet Fission in Perylenediimide Compounds
Sousa, C., Sánchez-Mansilla, A., Broer, R., Straatsma, T. P., de Graaf, C.
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (30.11.2023)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (30.11.2023)
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Journal Article
Interaction between the CBM of Cel9A from Thermobifida fusca and cellulose fibers
Oliveira, Osmair V., Freitas, Luiz C. G., Straatsma, T. P., Lins, Roberto D.
Published in Journal of molecular recognition (01.01.2009)
Published in Journal of molecular recognition (01.01.2009)
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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
GronOR: Massively parallel and GPU-accelerated non-orthogonal configuration interaction for large molecular systems
Straatsma, T P, Broer, R, Faraji, S, Havenith, R W A, Suarez, L E Aguilar, Kathir, R K, Wibowo, M, de Graaf, C
Published in The Journal of chemical physics (14.02.2020)
Published in The Journal of chemical physics (14.02.2020)
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