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The last 5 uploaded publications
Low-energy spectrum of iron–sulfur clusters directly from many-particle quantum mechanics
Sandeep Sharma, Kantharuban Sivalingam, Frank Neese, Garnet Kin‐Lic Chan (2014). Low-energy spectrum of iron–sulfur clusters directly from many-particle quantum mechanics. Nature Chemistry, 6(10), pp. 927-933, DOI: 10.1038/nchem.2041.
Article174 days agoSparseMaps—A systematic infrastructure for reduced-scaling electronic structure methods. III. Linear-scaling multireference domain-based pair natural orbital N-electron valence perturbation theory
Yang Guo, Kantharuban Sivalingam, Edward F. Valeev, Frank Neese (2016). SparseMaps—A systematic infrastructure for reduced-scaling electronic structure methods. III. Linear-scaling multireference domain-based pair natural orbital N-electron valence perturbation theory. The Journal of Chemical Physics, 144(9), DOI: 10.1063/1.4942769.
Article169 days agoDetailed Ab Initio First-Principles Study of the Magnetic Anisotropy in a Family of Trigonal Pyramidal Iron(II) Pyrrolide Complexes
Mihail Atanasov, Dmitry Ganyushin, Dimitrios A. Pantazis, Kantharuban Sivalingam, Frank Neese (2011). Detailed Ab Initio First-Principles Study of the Magnetic Anisotropy in a Family of Trigonal Pyramidal Iron(II) Pyrrolide Complexes. Inorganic Chemistry, 50(16), pp. 7460-7477, DOI: 10.1021/ic200196k.
Article169 days agoAssessment 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 agoSystematic Theoretical Study of the Zero-Field Splitting in Coordination Complexes of Mn(III). Density Functional Theory versus Multireference Wave Function Approaches
Carole Duboc, Dmitry Ganyushin, Kantharuban Sivalingam, Marie‐Noëlle Collomb, Frank Neese (2010). Systematic Theoretical Study of the Zero-Field Splitting in Coordination Complexes of Mn(III). Density Functional Theory versus Multireference Wave Function Approaches. The Journal of Physical Chemistry A, 114(39), pp. 10750-10758, DOI: 10.1021/jp107823s.
Article169 days ago