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Current Opinion in Chemical Biology
|
January 16, 2015
Bio-inspired mechanistic insights into CO₂ reduction
Bhaskar Mondal, Jinshuai Song, Frank Neese, et al.
Journal of Chemical Theory and Computation
|
November 21, 2015
Correlated Ab Initio and Density Functional Studies on H2 Activation by FeO(.)
Ahmet Altun, Jürgen Breidung, Frank Neese, et al.
Accounts of Chemical Research
|
March 20, 2009
Accurate theoretical chemistry with coupled pair models
Frank Neese, Andreas Hansen, Frank Wennmohs, et al.
Inorganic Chemistry
|
April 12, 2005
Spin density distribution in five- and six-coordinate iron(II)-porphyrin NO complexes evidenced by magnetic circular dichroism spectroscopy
V K K Praneeth, Frank Neese, Nicolai Lehnert
Journal of the American Chemical Society
|
January 28, 2020
Unveiling the Delicate Balance of Steric and Dispersion Interactions in Organocatalysis Using High-Level Computational Methods
Diana Yepes, Frank Neese, Benjamin List, et al.
The Journal of Chemical Physics
|
July 9, 2021
Approximations of density matrices in N-electron valence state second-order perturbation theory (NEVPT2). II. The full rank NEVPT2 (FR-NEVPT2) formulation
Yang Guo, Kantharuban Sivalingam, Christian Kollmar, et al.
The Journal of Chemical Physics
|
December 2, 2020
<sup>57</sup>Fe Mössbauer parameters from domain based local pair-natural orbital coupled-cluster theory
Dipayan Datta, Masaaki Saitow, Barbara Sandhöfer, et al.
Journal of Chemical Theory and Computation
|
March 14, 2023
Exploring the Accuracy Limits of PNO-Based Local Coupled-Cluster Calculations for Transition-Metal Complexes
Ahmet Altun, Christoph Riplinger, Frank Neese, et al.
The Journal of Chemical Physics
|
June 8, 2013
A combined DFT and restricted open-shell configuration interaction method including spin-orbit coupling: application to transition metal L-edge X-ray absorption spectroscopy
Michael Roemelt, Dimitrios Maganas, Serena DeBeer, et al.
Dalton Transactions (Cambridge, England : 2003)
|
July 23, 2009
Multireference ab initio studies of zero-field splitting and magnetic circular dichroism spectra of tetrahedral Co(II) complexes
Mahesh Sundararajan, Dmitry Ganyushin, Shengfa Ye, et al.
Page
of 56
Search research articles
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Showing results (171-180 of 560) with videos related to
Sort By:
Page
of 56
Current Opinion in Chemical Biology
|
January 16, 2015
Bio-inspired mechanistic insights into CO₂ reduction
Bhaskar Mondal, Jinshuai Song, Frank Neese, et al.
Journal of Chemical Theory and Computation
|
November 21, 2015
Correlated Ab Initio and Density Functional Studies on H2 Activation by FeO(.)
Ahmet Altun, Jürgen Breidung, Frank Neese, et al.
Accounts of Chemical Research
|
March 20, 2009
Accurate theoretical chemistry with coupled pair models
Frank Neese, Andreas Hansen, Frank Wennmohs, et al.
Inorganic Chemistry
|
April 12, 2005
Spin density distribution in five- and six-coordinate iron(II)-porphyrin NO complexes evidenced by magnetic circular dichroism spectroscopy
V K K Praneeth, Frank Neese, Nicolai Lehnert
Journal of the American Chemical Society
|
January 28, 2020
Unveiling the Delicate Balance of Steric and Dispersion Interactions in Organocatalysis Using High-Level Computational Methods
Diana Yepes, Frank Neese, Benjamin List, et al.
The Journal of Chemical Physics
|
July 9, 2021
Approximations of density matrices in N-electron valence state second-order perturbation theory (NEVPT2). II. The full rank NEVPT2 (FR-NEVPT2) formulation
Yang Guo, Kantharuban Sivalingam, Christian Kollmar, et al.
The Journal of Chemical Physics
|
December 2, 2020
<sup>57</sup>Fe Mössbauer parameters from domain based local pair-natural orbital coupled-cluster theory
Dipayan Datta, Masaaki Saitow, Barbara Sandhöfer, et al.
Journal of Chemical Theory and Computation
|
March 14, 2023
Exploring the Accuracy Limits of PNO-Based Local Coupled-Cluster Calculations for Transition-Metal Complexes
Ahmet Altun, Christoph Riplinger, Frank Neese, et al.
The Journal of Chemical Physics
|
June 8, 2013
A combined DFT and restricted open-shell configuration interaction method including spin-orbit coupling: application to transition metal L-edge X-ray absorption spectroscopy
Michael Roemelt, Dimitrios Maganas, Serena DeBeer, et al.
Dalton Transactions (Cambridge, England : 2003)
|
July 23, 2009
Multireference ab initio studies of zero-field splitting and magnetic circular dichroism spectra of tetrahedral Co(II) complexes
Mahesh Sundararajan, Dmitry Ganyushin, Shengfa Ye, et al.
Page
of 56