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Inorganic Chemistry
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October 8, 2015
Magneto-Structural Correlations in a Series of Pseudotetrahedral [Co(II)(XR)4](2-) Single Molecule Magnets: An ab Initio Ligand Field Study
Elizaveta A Suturina, Dimitrios Maganas, Eckhard Bill, et al.
Journal of Computational Chemistry
|
June 14, 2017
A toolchain for the automatic generation of computer codes for correlated wavefunction calculations
Martin Krupička, Kantharuban Sivalingam, Lee Huntington, et al.
Journal of Chemical Theory and Computation
|
August 7, 2025
Broadening the Scope of the ETS-NOCV Scheme: A Versatile Implementation in ORCA
Ronald Cárdenas Sabando, Christoph Riplinger, Frank Wennmohs, et al.
Chembiochem : a European Journal of Chemical Biology
|
May 25, 2013
Theoretical spectroscopy of the Ni(II) intermediate states in the catalytic cycle and the activation of [NiFe] hydrogenases
Tobias Krämer, Mario Kampa, Wolfgang Lubitz, et al.
Science Advances
|
June 28, 2024
The spin-forbidden transition in iron(IV)-oxo catalysts relevant to two-state reactivity
Derek B Rice, Deniz Wong, Thomas Weyhermüller, et al.
Inorganic Chemistry
|
October 9, 2012
Key hydride vibrational modes in [NiFe] hydrogenase model compounds studied by resonance Raman spectroscopy and density functional calculations
Hannah S Shafaat, Katharina Weber, Taras Petrenko, et al.
Journal of Chemical Theory and Computation
|
December 2, 2015
Geometries of Third-Row Transition-Metal Complexes from Density-Functional Theory
Michael Bühl, Christoph Reimann, Dimitrios A Pantazis, et al.
Journal of Computational Chemistry
|
February 26, 2019
A perturbation-based super-CI approach for the orbital optimization of a CASSCF wave function
Christian Kollmar, Kantharuban Sivalingam, Benjamin Helmich-Paris, et al.
Journal of the American Chemical Society
|
August 28, 2020
Isolation of a Homoleptic Non-oxo Mo(V) Alkoxide Complex: Synthesis, Structure, and Electronic Properties of Penta-<i>tert</i>-Butoxymolybdenum
Julius Hillenbrand, Maurice van Gastel, Eckhard Bill, et al.
Inorganic Chemistry
|
May 24, 2018
Investigations of the Magnetic and Spectroscopic Properties of V(III) and V(IV) Complexes
Casey Van Stappen, Dimitrios Maganas, Serena DeBeer, et al.
Page
of 56
Search research articles
Search
Showing results (281-290 of 560) with videos related to
Sort By:
Page
of 56
Inorganic Chemistry
|
October 8, 2015
Magneto-Structural Correlations in a Series of Pseudotetrahedral [Co(II)(XR)4](2-) Single Molecule Magnets: An ab Initio Ligand Field Study
Elizaveta A Suturina, Dimitrios Maganas, Eckhard Bill, et al.
Journal of Computational Chemistry
|
June 14, 2017
A toolchain for the automatic generation of computer codes for correlated wavefunction calculations
Martin Krupička, Kantharuban Sivalingam, Lee Huntington, et al.
Journal of Chemical Theory and Computation
|
August 7, 2025
Broadening the Scope of the ETS-NOCV Scheme: A Versatile Implementation in ORCA
Ronald Cárdenas Sabando, Christoph Riplinger, Frank Wennmohs, et al.
Chembiochem : a European Journal of Chemical Biology
|
May 25, 2013
Theoretical spectroscopy of the Ni(II) intermediate states in the catalytic cycle and the activation of [NiFe] hydrogenases
Tobias Krämer, Mario Kampa, Wolfgang Lubitz, et al.
Science Advances
|
June 28, 2024
The spin-forbidden transition in iron(IV)-oxo catalysts relevant to two-state reactivity
Derek B Rice, Deniz Wong, Thomas Weyhermüller, et al.
Inorganic Chemistry
|
October 9, 2012
Key hydride vibrational modes in [NiFe] hydrogenase model compounds studied by resonance Raman spectroscopy and density functional calculations
Hannah S Shafaat, Katharina Weber, Taras Petrenko, et al.
Journal of Chemical Theory and Computation
|
December 2, 2015
Geometries of Third-Row Transition-Metal Complexes from Density-Functional Theory
Michael Bühl, Christoph Reimann, Dimitrios A Pantazis, et al.
Journal of Computational Chemistry
|
February 26, 2019
A perturbation-based super-CI approach for the orbital optimization of a CASSCF wave function
Christian Kollmar, Kantharuban Sivalingam, Benjamin Helmich-Paris, et al.
Journal of the American Chemical Society
|
August 28, 2020
Isolation of a Homoleptic Non-oxo Mo(V) Alkoxide Complex: Synthesis, Structure, and Electronic Properties of Penta-<i>tert</i>-Butoxymolybdenum
Julius Hillenbrand, Maurice van Gastel, Eckhard Bill, et al.
Inorganic Chemistry
|
May 24, 2018
Investigations of the Magnetic and Spectroscopic Properties of V(III) and V(IV) Complexes
Casey Van Stappen, Dimitrios Maganas, Serena DeBeer, et al.
Page
of 56