Dmitry Ganyushin
Dmitry Ganyushin
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Advanced aspects of ab initio theoretical optical spectroscopy of transition metal complexes: Multiplets, spin-orbit coupling and resonance Raman intensities
F Neese, T Petrenko, D Ganyushin, G Olbrich
Coordination Chemistry Reviews 251 (3-4), 288-327, 2007
First-principles calculations of zero-field splitting parameters
D Ganyushin, F Neese
The Journal of chemical physics 125 (2), 024103, 2006
Systematic theoretical study of the zero-field splitting in coordination complexes of Mn (III). Density functional theory versus multireference wave function approaches
C Duboc, D Ganyushin, K Sivalingam, MN Collomb, F Neese
The Journal of Physical Chemistry A 114 (39), 10750-10758, 2010
Detailed ab initio first-principles study of the magnetic anisotropy in a family of trigonal pyramidal iron (II) pyrrolide complexes
M Atanasov, D Ganyushin, DA Pantazis, K Sivalingam, F Neese
Inorganic chemistry 50 (16), 7460-7477, 2011
A fully variational spin-orbit coupled complete active space self-consistent field approach: Application to electron paramagnetic resonance g-tensors
D Ganyushin, F Neese
The Journal of chemical physics 138 (10), 104113, 2013
First-principles calculations of magnetic circular dichroism spectra
D Ganyushin, F Neese
The Journal of chemical physics 128 (11), 114117, 2008
ORCA: an ab initio DFT and semiempirical SCF-MO package
F Neese
University of Bonn, Bonn, Germany, 2007
Calculation of Electronic g-Tensors Using a Relativistic Density Functional Douglas−Kroll Method
KM Neyman, DI Ganyushin, AV Matveev, VA Nasluzov
The Journal of Physical Chemistry A 106 (19), 5022-5030, 2002
ORCA, an Ab initio, density functional and semiempirical electronic structure program package, version 2.8
F Neese
Universität Bonn: Bonn, Germany, 2010
Theoretical determination of the zero-field splitting in copper acetate monohydrate
R Maurice, K Sivalingam, D Ganyushin, N Guihéry, C de Graaf, F Neese
Inorganic chemistry 50 (13), 6229-6236, 2011
A modern first-principles view on ligand field theory through the eyes of correlated multireference wavefunctions
M Atanasov, D Ganyushin, K Sivalingam, F Neese
Molecular electronic structures of transition metal complexes II, 149-220, 2011
ORCA, version 2.8
F Neese, U Becker, D Ganyushin, A Hansen, DG Liakos, C Kollmar, ...
Max-Planck-Institut für Bioanorganische Chemie: Mülheim an der Ruhr, Germany, 2010
A Multiconfigurational ab Initio Study of the Zero-Field Splitting in the Di-and Trivalent Hexaquo− Chromium Complexes
DG Liakos, D Ganyushin, F Neese
Inorganic chemistry 48 (22), 10572-10580, 2009
The resolution of the identity approximation for calculations of spin-spin contribution to zero-field splitting parameters
D Ganyushin, N Gilka, PR Taylor, CM Marian, F Neese
The Journal of chemical physics 132 (14), 144111, 2010
Direct detection and characterization of chloride in the active site of the low-pH form of sulfite oxidase using electron spin echo envelope modulation spectroscopy, isotopic …
EL Klein, AV Astashkin, D Ganyushin, C Riplinger, K Johnson-Winters, ...
Inorganic chemistry 48 (11), 4743-4752, 2009
ORCA, version 2.8; an ab initio, density functional, and semiempirical program package
F Neese
Max-Plack Institut fur Bioanorganische Chemie, Mulheim an der Ruhr, Germany, 2009
ORCA, version 3.0
F Neese, F Wennmohs, U Becker, D Bykov, D Ganyushin, A Hansen, ...
Max Planck Institute for Chemical Energy Conversion, Mülheim/Ruhr, Germany, 2014
Multireference ab initio studies of zero-field splitting and magnetic circular dichroism spectra of tetrahedral Co (II) complexes
M Sundararajan, D Ganyushin, S Ye, F Neese
Dalton Transactions, 6021-6036, 2009
Exchangeable oxygens in the vicinity of the molybdenum center of the high-pH form of sulfite oxidase and sulfite dehydrogenase
AV Astashkin, EL Klein, D Ganyushin, K Johnson-Winters, F Neese, ...
Physical Chemistry Chemical Physics 11 (31), 6733-6742, 2009
Hydrogen‐bonding effects on electronic g‐tensors of semiquinone anion radicals: Relativistic density functional investigation
KM Neyman, DI Ganyushin, Ž Rinkevičius, N Rösch
International journal of quantum chemistry 90 (4‐5), 1404-1413, 2002
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