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Results: 4

Marcel Swart, Marc Reimann
A benchmark study of dioxygen complexes based on coupled cluster and density functional theory
ChemRxiv, 2024, [], []
DOI: 10.26434/chemrxiv-2023-56kdv-v2
OpenAccess: Link
Keywords: Computational chemistry, Method development, Oxidation, Spectroscopy

Marcel Swart, Marc Reimann
A benchmark study of dioxygen complexes based on coupled cluster and density functional theory
SciPost Chem., 2024, 3, ASAP-
DOI: 10.21468/SciPostChem.3.1.001
OpenAccess: Link
Keywords: Computational chemistry, Method development, Predictive Chemistry, Spectroscopy

E. Apra, E.J. Bylaska, W.A. De Jong, N. Govind, K. Kowalski, T.P. Straatsma, M. Valiev, H.J.J. van Dam, Y. Alexeev, J.L. Anchell, V. Anisimov, F. Aquino, R. Atta-Fynn, J. Autschbach, N.P. Bauman, J.C. Becca, D.E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G.N. Chuev, C. Cramer, …, M. Swart, H.L. Taylor, G. Thomas, V. Tipparaju, D.G. Truhlar, K. Tsemekman, T. Van Voorhis, A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. Vogiatzis, D. Wang, J. Weare, M.J. Williamson, T. Windus, K. Wolinski, A.T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, R. Harrison
NWChem: Past, present, and future
J. Chem. Phys., 2020, 152, 184102-
DOI: 10.1063/5.0004997
OpenAccess: –
Keywords: Computational chemistry, Density Functional Theory, Method development

Marcel Swart
Bond orders in metalloporphyrins
Theor. Chem. Acc., 2020, 139, 160
DOI: 10.1007/s00214-020-02667-z
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Method development, Molecular similarity