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The last 5 uploaded publications
Assessment of n-Electron Valence State Perturbation Theory for Vertical Excitation Energies
Igor Schapiro, Kantharuban Sivalingam, Frank Neese (2013). Assessment of n-Electron Valence State Perturbation Theory for Vertical Excitation Energies. Journal of Chemical Theory and Computation, 9(8), pp. 3567-3580, DOI: 10.1021/ct400136y.
Article169 days agoElectronic Structures of Octahedral Ni(II) Complexes with “Click” Derived Triazole Ligands: A Combined Structural, Magnetometric, Spectroscopic, and Theoretical Study
David Schweinfurth, J. Krzystek, Igor Schapiro, Serhiy Demeshko, Johannes E. M. N. Klein, Joshua Telser, Andrew Ozarowski, Cheng‐Yong Su, Franc Meyer, Mihail Atanasov, Frank Neese, Biprajit Sarkar (2013). Electronic Structures of Octahedral Ni(II) Complexes with “Click” Derived Triazole Ligands: A Combined Structural, Magnetometric, Spectroscopic, and Theoretical Study. Inorganic Chemistry, 52(12), pp. 6880-6892, DOI: 10.1021/ic3026123.
Article169 days agoSORCI for photochemical and thermal reaction paths: A benchmark study
Igor Schapiro, Frank Neese (2014). SORCI for photochemical and thermal reaction paths: A benchmark study. Computational and Theoretical Chemistry, 1040-1041, pp. 84-98, DOI: 10.1016/j.comptc.2014.04.002.
Article169 days agoSpin-chemical effects on intramolecular photoinduced charge transfer reactions in bisphenanthroline copper(<scp>i</scp>)-viologen dyad assemblies
Megan S. Lazorski, Igor Schapiro, Ross S. Gaddie, Ammon P. Lehnig, Mihail Atanasov, Frank Neese, Ulrich E. Steiner, C. Michael Elliott (2020). Spin-chemical effects on intramolecular photoinduced charge transfer reactions in bisphenanthroline copper(<scp>i</scp>)-viologen dyad assemblies. Chemical Science, 11(21), pp. 5511-5525, DOI: 10.1039/d0sc00830c.
Article169 days agoSpin-chemical effects on intramolecular photoinduced charge transfer reactions in bisphenanthroline copper(<scp>i</scp>)-viologen dyad assemblies
Megan S. Lazorski, Igor Schapiro, Ross S. Gaddie, Ammon P. Lehnig, Mihail Atanasov, Frank Neese, Ulrich E. Steiner, C. Michael Elliott (2020). Spin-chemical effects on intramolecular photoinduced charge transfer reactions in bisphenanthroline copper(<scp>i</scp>)-viologen dyad assemblies. Chemical Science, 11(21), pp. 5511-5525, DOI: 10.1039/d0sc00830c.
Article145 days ago