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Frank Neese

Showing results (81-90 of 560) with videos related to

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Journal of Chemical Information and Modeling|August 28, 2025
LEDAW: An Integrated Software Suite with GUI for Automating Local Energy Decomposition Analysis of Molecular InteractionsAhmet Altun, Frank Neese, Giovanni Bistoni
Journal of Chemical Theory and Computation|September 4, 2025
Computation of Exchange Couplings by Means of an Exchange-Dedicated Perturbation TheoryMichael Franz, Frank Neese, Sabine Richert
Angewandte Chemie (International Ed. in English)|March 8, 2018
Formation of Agostic Structures Driven by London DispersionQing Lu, Frank Neese, Giovanni Bistoni
Journal of Biological Inorganic Chemistry : JBIC : a Publication of the Society of Biological Inorganic Chemistry|April 15, 2005
Dimanganese catalase--spectroscopic parameters from broken-symmetry density functional theory of the superoxidized Mn(III)/Mn(IV) stateSebastian Sinnecker, Frank Neese, Wolfgang Lubitz
Chemical Science|September 21, 2022
Electronic structure analysis of electrochemical CO<sub>2</sub> reduction by iron-porphyrins reveals basic requirements for design of catalysts bearing non-innocent ligandsMaxime Tarrago, Shengfa Ye, Frank Neese
Inorganic Chemistry|December 24, 2008
Calibration of modern density functional theory methods for the prediction of 57Fe Mössbauer isomer shifts: meta-GGA and double-hybrid functionalsMichael Römelt, Shengfa Ye, Frank Neese
The Journal of Physical Chemistry. A|January 25, 2020
Improvement of Ab Initio Ligand Field Theory by Means of Multistate Perturbation TheoryLucas Lang, Mihail Atanasov, Frank Neese
The Journal of Chemical Physics|July 9, 2021
Approximations of density matrices in N-electron valence state second-order perturbation theory (NEVPT2). I. Revisiting the NEVPT2 constructionYang Guo, Kantharuban Sivalingam, Frank Neese
Inorganic Chemistry|January 11, 2017
Revisiting the Mössbauer Isomer Shifts of the FeMoco Cluster of Nitrogenase and the Cofactor ChargeRagnar Bjornsson, Frank Neese, Serena DeBeer
Dalton Transactions (Cambridge, England : 2003)|February 5, 2014
Does a higher metal oxidation state necessarily imply higher reactivity toward H-atom transfer? A computational study of C-H bond oxidation by high-valent iron-oxo and -nitrido complexesCaiyun Geng, Shengfa Ye, Frank Neese
Pageof 56

Showing results (81-90 of 560) with videos related to

Sort By:
Pageof 56
Journal of Chemical Information and Modeling|August 28, 2025
LEDAW: An Integrated Software Suite with GUI for Automating Local Energy Decomposition Analysis of Molecular InteractionsAhmet Altun, Frank Neese, Giovanni Bistoni
Journal of Chemical Theory and Computation|September 4, 2025
Computation of Exchange Couplings by Means of an Exchange-Dedicated Perturbation TheoryMichael Franz, Frank Neese, Sabine Richert
Angewandte Chemie (International Ed. in English)|March 8, 2018
Formation of Agostic Structures Driven by London DispersionQing Lu, Frank Neese, Giovanni Bistoni
Journal of Biological Inorganic Chemistry : JBIC : a Publication of the Society of Biological Inorganic Chemistry|April 15, 2005
Dimanganese catalase--spectroscopic parameters from broken-symmetry density functional theory of the superoxidized Mn(III)/Mn(IV) stateSebastian Sinnecker, Frank Neese, Wolfgang Lubitz
Chemical Science|September 21, 2022
Electronic structure analysis of electrochemical CO<sub>2</sub> reduction by iron-porphyrins reveals basic requirements for design of catalysts bearing non-innocent ligandsMaxime Tarrago, Shengfa Ye, Frank Neese
Inorganic Chemistry|December 24, 2008
Calibration of modern density functional theory methods for the prediction of 57Fe Mössbauer isomer shifts: meta-GGA and double-hybrid functionalsMichael Römelt, Shengfa Ye, Frank Neese
The Journal of Physical Chemistry. A|January 25, 2020
Improvement of Ab Initio Ligand Field Theory by Means of Multistate Perturbation TheoryLucas Lang, Mihail Atanasov, Frank Neese
The Journal of Chemical Physics|July 9, 2021
Approximations of density matrices in N-electron valence state second-order perturbation theory (NEVPT2). I. Revisiting the NEVPT2 constructionYang Guo, Kantharuban Sivalingam, Frank Neese
Inorganic Chemistry|January 11, 2017
Revisiting the Mössbauer Isomer Shifts of the FeMoco Cluster of Nitrogenase and the Cofactor ChargeRagnar Bjornsson, Frank Neese, Serena DeBeer
Dalton Transactions (Cambridge, England : 2003)|February 5, 2014
Does a higher metal oxidation state necessarily imply higher reactivity toward H-atom transfer? A computational study of C-H bond oxidation by high-valent iron-oxo and -nitrido complexesCaiyun Geng, Shengfa Ye, Frank Neese
Pageof 56