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Physical Chemistry Chemical Physics : PCCP
|
May 2, 2013
Electronic structure analysis of multistate reactivity in transition metal catalyzed reactions: the case of C-H bond activation by non-heme iron(IV)-oxo cores
Shengfa Ye, Cai-Yun Geng, Sason Shaik, et al.
The Journal of Chemical Physics
|
August 17, 2017
Explicitly correlated N-electron valence state perturbation theory (NEVPT2-F12)
Yang Guo, Kantharuban Sivalingam, Edward F Valeev, et al.
Journal of Biological Inorganic Chemistry : JBIC : a Publication of the Society of Biological Inorganic Chemistry
|
October 12, 2012
Computational study of the electronic structure and magnetic properties of the Ni-C state in [NiFe] hydrogenases including the second coordination sphere
Mario Kampa, Wolfgang Lubitz, Maurice van Gastel, et al.
The Journal of Physical Chemistry Letters
|
August 7, 2019
Computational Design of Near-Infrared Fluorescent Organic Dyes Using an Accurate New Wave Function Approach
Romain Berraud-Pache, Frank Neese, Giovanni Bistoni, et al.
Journal of the American Chemical Society
|
March 30, 2006
Vibrational markers for the open-shell character of transition metal bis-dithiolenes: an infrared, resonance raman, and quantum chemical study
Taras Petrenko, Kallol Ray, Karl E Wieghardt, et al.
Journal of Chemical Theory and Computation
|
November 26, 2019
Unveiling the Photophysical Properties of Boron-dipyrromethene Dyes Using a New Accurate Excited State Coupled Cluster Method
Romain Berraud-Pache, Frank Neese, Giovanni Bistoni, et al.
The Journal of Chemical Physics
|
July 24, 2015
Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. I. An efficient and simple linear scaling local MP2 method that uses an intermediate basis of pair natural orbitals
Peter Pinski, Christoph Riplinger, Edward F Valeev, et al.
Inorganic Chemistry
|
September 3, 2009
Magnetic and spectroscopic properties of mixed valence manganese(III,IV) dimers: a systematic study using broken symmetry density functional theory
Maylis Orio, Dimitrios A Pantazis, Taras Petrenko, et al.
Physical Chemistry Chemical Physics : PCCP
|
November 20, 2012
A combined high-field EPR and quantum chemical study on a weakly ferromagnetically coupled dinuclear Mn(III) complex. A complete analysis of the EPR spectrum beyond the strong coupling limit
Marius Retegan, Marie-Noëlle Collomb, Frank Neese, et al.
Journal of Computational Chemistry
|
November 24, 2020
Unraveling individual host-guest interactions in molecular recognition from first principles quantum mechanics: Insights into the nature of nicotinic acetylcholine receptor agonist binding
Michael Edmund Beck, Christoph Riplinger, Frank Neese, et al.
Page
of 56
Search research articles
Search
Showing results (211-220 of 560) with videos related to
Sort By:
Page
of 56
Physical Chemistry Chemical Physics : PCCP
|
May 2, 2013
Electronic structure analysis of multistate reactivity in transition metal catalyzed reactions: the case of C-H bond activation by non-heme iron(IV)-oxo cores
Shengfa Ye, Cai-Yun Geng, Sason Shaik, et al.
The Journal of Chemical Physics
|
August 17, 2017
Explicitly correlated N-electron valence state perturbation theory (NEVPT2-F12)
Yang Guo, Kantharuban Sivalingam, Edward F Valeev, et al.
Journal of Biological Inorganic Chemistry : JBIC : a Publication of the Society of Biological Inorganic Chemistry
|
October 12, 2012
Computational study of the electronic structure and magnetic properties of the Ni-C state in [NiFe] hydrogenases including the second coordination sphere
Mario Kampa, Wolfgang Lubitz, Maurice van Gastel, et al.
The Journal of Physical Chemistry Letters
|
August 7, 2019
Computational Design of Near-Infrared Fluorescent Organic Dyes Using an Accurate New Wave Function Approach
Romain Berraud-Pache, Frank Neese, Giovanni Bistoni, et al.
Journal of the American Chemical Society
|
March 30, 2006
Vibrational markers for the open-shell character of transition metal bis-dithiolenes: an infrared, resonance raman, and quantum chemical study
Taras Petrenko, Kallol Ray, Karl E Wieghardt, et al.
Journal of Chemical Theory and Computation
|
November 26, 2019
Unveiling the Photophysical Properties of Boron-dipyrromethene Dyes Using a New Accurate Excited State Coupled Cluster Method
Romain Berraud-Pache, Frank Neese, Giovanni Bistoni, et al.
The Journal of Chemical Physics
|
July 24, 2015
Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. I. An efficient and simple linear scaling local MP2 method that uses an intermediate basis of pair natural orbitals
Peter Pinski, Christoph Riplinger, Edward F Valeev, et al.
Inorganic Chemistry
|
September 3, 2009
Magnetic and spectroscopic properties of mixed valence manganese(III,IV) dimers: a systematic study using broken symmetry density functional theory
Maylis Orio, Dimitrios A Pantazis, Taras Petrenko, et al.
Physical Chemistry Chemical Physics : PCCP
|
November 20, 2012
A combined high-field EPR and quantum chemical study on a weakly ferromagnetically coupled dinuclear Mn(III) complex. A complete analysis of the EPR spectrum beyond the strong coupling limit
Marius Retegan, Marie-Noëlle Collomb, Frank Neese, et al.
Journal of Computational Chemistry
|
November 24, 2020
Unraveling individual host-guest interactions in molecular recognition from first principles quantum mechanics: Insights into the nature of nicotinic acetylcholine receptor agonist binding
Michael Edmund Beck, Christoph Riplinger, Frank Neese, et al.
Page
of 56