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Chemical Science
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November 16, 2022
Calculation of exchange couplings in the electronically excited state of molecular three-spin systems
Michael Franz, Frank Neese, Sabine Richert
Chemical Science
|
August 17, 2022
An induced-fit model for asymmetric organocatalytic reactions: a case study of the activation of olefins <i>via</i> chiral Brønsted acid catalysts
Ingolf Harden, Frank Neese, Giovanni Bistoni
Chemical Science
|
October 6, 2023
Dimerization of confined Brønsted acids in enantioselective organocatalytic reactions
Ingolf Harden, Frank Neese, Giovanni Bistoni
The Journal of Physical Chemistry. A
|
January 10, 2018
Pair Natural Orbital Restricted Open-Shell Configuration Interaction (PNO-ROCIS) Approach for Calculating X-ray Absorption Spectra of Large Chemical Systems
Dimitrios Maganas, Serena DeBeer, Frank Neese
Inorganic Chemistry
|
September 19, 2017
A Restricted Open Configuration Interaction with Singles Method To Calculate Valence-to-Core Resonant X-ray Emission Spectra: A Case Study
Dimitrios Maganas, Serena DeBeer, Frank Neese
Journal of Chemical Theory and Computation
|
November 30, 2018
Effect of Electron Correlation on Intermolecular Interactions: A Pair Natural Orbitals Coupled Cluster Based Local Energy Decomposition Study
Ahmet Altun, Frank Neese, Giovanni Bistoni
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
February 5, 2009
The quest for ring opening of oxaphosphirane complexes: a coupled-cluster and density functional study of CH(3)PO isomers and their Cr(CO)(5) complexes
Oliver Krahe, Frank Neese, Rainer Streubel
Inorganic Chemistry
|
March 12, 2016
Electronic Structures of the [Fe(N2)(SiP(iPr)3)](+1/0/-1) Electron Transfer Series: A Counterintuitive Correlation between Isomer Shifts and Oxidation States
Shengfa Ye, Eckhard Bill, Frank Neese
Inorganic Chemistry
|
April 8, 2016
Periodic Trends in Lanthanide Compounds through the Eyes of Multireference ab Initio Theory
Daniel Aravena, Mihail Atanasov, Frank Neese
The Journal of Chemical Physics
|
December 24, 2017
A dynamic correlation dressed complete active space method: Theory, implementation, and preliminary applications
Shubhrodeep Pathak, Lucas Lang, Frank Neese
Page
of 56
Search research articles
Search
Showing results (91-100 of 560) with videos related to
Sort By:
Page
of 56
Chemical Science
|
November 16, 2022
Calculation of exchange couplings in the electronically excited state of molecular three-spin systems
Michael Franz, Frank Neese, Sabine Richert
Chemical Science
|
August 17, 2022
An induced-fit model for asymmetric organocatalytic reactions: a case study of the activation of olefins <i>via</i> chiral Brønsted acid catalysts
Ingolf Harden, Frank Neese, Giovanni Bistoni
Chemical Science
|
October 6, 2023
Dimerization of confined Brønsted acids in enantioselective organocatalytic reactions
Ingolf Harden, Frank Neese, Giovanni Bistoni
The Journal of Physical Chemistry. A
|
January 10, 2018
Pair Natural Orbital Restricted Open-Shell Configuration Interaction (PNO-ROCIS) Approach for Calculating X-ray Absorption Spectra of Large Chemical Systems
Dimitrios Maganas, Serena DeBeer, Frank Neese
Inorganic Chemistry
|
September 19, 2017
A Restricted Open Configuration Interaction with Singles Method To Calculate Valence-to-Core Resonant X-ray Emission Spectra: A Case Study
Dimitrios Maganas, Serena DeBeer, Frank Neese
Journal of Chemical Theory and Computation
|
November 30, 2018
Effect of Electron Correlation on Intermolecular Interactions: A Pair Natural Orbitals Coupled Cluster Based Local Energy Decomposition Study
Ahmet Altun, Frank Neese, Giovanni Bistoni
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
February 5, 2009
The quest for ring opening of oxaphosphirane complexes: a coupled-cluster and density functional study of CH(3)PO isomers and their Cr(CO)(5) complexes
Oliver Krahe, Frank Neese, Rainer Streubel
Inorganic Chemistry
|
March 12, 2016
Electronic Structures of the [Fe(N2)(SiP(iPr)3)](+1/0/-1) Electron Transfer Series: A Counterintuitive Correlation between Isomer Shifts and Oxidation States
Shengfa Ye, Eckhard Bill, Frank Neese
Inorganic Chemistry
|
April 8, 2016
Periodic Trends in Lanthanide Compounds through the Eyes of Multireference ab Initio Theory
Daniel Aravena, Mihail Atanasov, Frank Neese
The Journal of Chemical Physics
|
December 24, 2017
A dynamic correlation dressed complete active space method: Theory, implementation, and preliminary applications
Shubhrodeep Pathak, Lucas Lang, Frank Neese
Page
of 56