Comparison of Computational Strategies for the Calculation of the Electronic Coupling in Intermolecular Energy and Electron Transport Processes
López, Xavier, Sánchez-Mansilla, Aitor, Sousa, Carmen, Straatsma, Tjerk P., Broer, Ria, de Graaf, Coen
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (21.12.2023)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (21.12.2023)
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Journal Article
Dynamic Protonation Equilibrium of Solvated Acetic Acid
Gu, Wei, Frigato, Tomaso, Straatsma, Tjerk P., Helms, Volkhard
Published in Angewandte Chemie (International ed.) (13.04.2007)
Published in Angewandte Chemie (International ed.) (13.04.2007)
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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
Differential tapasin dependence of MHC class I molecules correlates with conformational changes upon peptide dissociation: A molecular dynamics simulation study
Sieker, Florian, Straatsma, Tjerk P., Springer, Sebastian, Zacharias, Martin
Published in Molecular immunology (01.08.2008)
Published in Molecular immunology (01.08.2008)
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Journal Article
In Vitro Evolution of a Peptide with a Hematite Binding Motif That May Constitute a Natural Metal-Oxide Binding Archetype
Lower, Brian H, Lins, Roberto D, Oestreicher, Zachery, Straatsma, Tjerk P, Hochella, Michael F, Shi, Liang, Lower, Steven K
Published in Environmental science & technology (15.05.2008)
Published in Environmental science & technology (15.05.2008)
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Journal Article
A Fast Scalable Implicit Solver for Nonlinear Time-Evolution Earthquake City Problem on Low-Ordered Unstructured Finite Elements with Artificial Intelligence and Transprecision Computing
Ichimura, Tsuyoshi, Fujita, Kohei, Yamaguchi, Takuma, Naruse, Akira, Wells, Jack C., Schulthess, Thomas C., Straatsma, Tjerk P., Zimmer, Christopher J., Martinasso, Maxime, Nakajima, Kengo, Hori, Muneo, Maddegedara, Lalith
Published in SC18: International Conference for High Performance Computing, Networking, Storage and Analysis (01.11.2018)
Published in SC18: International Conference for High Performance Computing, Networking, Storage and Analysis (01.11.2018)
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Conference Proceeding
NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations
Valiev, Marat, Bylaska, Eric J, Govind, Niri, Kowalski, Karol, Straatsma, Tjerk P, Van Dam, Hubertus J, Wang, Dunyou, Nieplocha, Jarek, de Jong, Wibe A, Apra, Edoardo, Windus, Theresa L
Published in Computer physics communications (01.01.2010)
Published in Computer physics communications (01.01.2010)
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Journal Article
Dynamisches Protonierungsgleichgewicht der in Wasser gelösten Essigsäure
Gu, Wei, Frigato, Tomaso, Straatsma, Tjerk P., Helms, Volkhard
Published in Angewandte Chemie (13.04.2007)
Published in Angewandte Chemie (13.04.2007)
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Journal Article
Molecular Models to Emulate Confinement Effects on the Internal Dynamics of Organophosphorous Hydrolase
Gomes, Diego E. B., Lins, Roberto D., Pascutti, Pedro G., Straatsma, Tjerk P., Soares, Thereza A.
Published in Advances in Bioinformatics and Computational Biology (2008)
Published in Advances in Bioinformatics and Computational Biology (2008)
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Book Chapter
NWChem
Govind, N., Bylaska, Eric J., de Jong, Wibe A., Kowalski, K., Straatsma, Tjerk P., Valiev, Marat, Dam, H. van J. J.
Published in Encyclopedia of Parallel Computing (2011)
Published in Encyclopedia of Parallel Computing (2011)
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Book Chapter