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<scp>All‐electron</scp> scalar relativistic basis sets for the elements Rb–Xe
Julian D. Rolfes, Frank Neese, Dimitrios A. Pantazis (2020). <scp>All‐electron</scp> scalar relativistic basis sets for the elements Rb–Xe. Journal of Computational Chemistry, 41(20), pp. 1842-1849, DOI: 10.1002/jcc.26355.
Article173 days agoAll-Electron Scalar Relativistic Basis Sets for Third-Row Transition Metal Atoms
Dimitrios A. Pantazis, Xian-Yang Chen, Clark R. Landis, Frank Neese (2008). All-Electron Scalar Relativistic Basis Sets for Third-Row Transition Metal Atoms. Journal of Chemical Theory and Computation, 4(6), pp. 908-919, DOI: 10.1021/ct800047t.
Article173 days agoTwo Interconvertible Structures that Explain the Spectroscopic Properties of the Oxygen‐Evolving Complex of Photosystem II in the S<sub>2</sub> State
Dimitrios A. Pantazis, William Ames, Nicholas J. Cox, Wolfgang Lubitz, Frank Neese (2012). Two Interconvertible Structures that Explain the Spectroscopic Properties of the Oxygen‐Evolving Complex of Photosystem II in the S<sub>2</sub> State. Angewandte Chemie International Edition, 51(39), pp. 9935-9940, DOI: 10.1002/anie.201204705.
Article173 days agoAll-Electron Scalar Relativistic Basis Sets for the Lanthanides
Dimitrios A. Pantazis, Frank Neese (2009). All-Electron Scalar Relativistic Basis Sets for the Lanthanides. Journal of Chemical Theory and Computation, 5(9), pp. 2229-2238, DOI: 10.1021/ct900090f.
Article173 days agoDensity functional theory
Maylis Orio, Dimitrios A. Pantazis, Frank Neese (2009). Density functional theory. Photosynthesis Research, 102(2-3), pp. 443-453, DOI: 10.1007/s11120-009-9404-8.
Article173 days ago