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Journal of Computer-Aided Molecular Design
|
September 8, 2016
Binding free energies in the SAMPL5 octa-acid host-guest challenge calculated with DFT-D3 and CCSD(T)
Octav Caldararu, Martin A Olsson, Christoph Riplinger, et al.
The Journal of Chemical Physics
|
May 1, 2017
A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory
Masaaki Saitow, Ute Becker, Christoph Riplinger, et al.
The Journal of Physical Chemistry. A
|
September 30, 2025
General Spin Restricted Open-Shell Configuration Interaction Singles (GS-ROCIS): Implementation of Spin-Orbit Coupling and Zeeman Operators for Calculation of Optical and X-ray Absorption and Magnetic Circular Dichroism Spectra of Magnetically Coupled Transition Metal Systems
Tiago Leyser da Costa Gouveia, Lucas Lang, Dimitrios Maganas, et al.
Journal of Chemical Theory and Computation
|
October 14, 2022
Cluster-in-Molecule Method Combined with the Domain-Based Local Pair Natural Orbital Approach for Electron Correlation Calculations of Periodic Systems
Yuqi Wang, Zhigang Ni, Frank Neese, et al.
Chemical Science
|
October 10, 2017
A combined experimental and theoretical spectroscopic protocol for determination of the structure of heterogeneous catalysts: developing the information content of the resonance Raman spectra of M1 MoVO <sub></sub>
Adam Kubas, Johannes Noak, Annette Trunschke, et al.
Journal of the American Chemical Society
|
February 12, 2011
Dynamic hydrogen-bonding network in the distal pocket of the nitrosyl complex of Pseudomonas aeruginosa cd1 nitrite reductase
Marina Radoul, Dmytro Bykov, Serena Rinaldo, et al.
Journal of Chemical Theory and Computation
|
January 19, 2018
Domain-Based Local Pair Natural Orbital Version of Mukherjee's State-Specific Coupled Cluster Method
Jiri Brabec, Jakub Lang, Masaaki Saitow, et al.
Physical Chemistry Chemical Physics : PCCP
|
May 22, 2010
Revisiting the nitrosyl complex of myoglobin by high-field pulse EPR spectroscopy and quantum mechanical calculations
Marina Radoul, Mahesh Sundararajan, Alexey Potapov, et al.
The Journal of Chemical Physics
|
March 23, 2020
Mechanism of L<sub>2,3</sub>-edge x-ray magnetic circular dichroism intensity from quantum chemical calculations and experiment-A case study on V<sup>(IV)</sup>/V<sup>(III)</sup> complexes
Dimitrios Maganas, Joanna K Kowalska, Casey Van Stappen, et al.
The Journal of Physical Chemistry Letters
|
September 30, 2016
Coupled Cluster Method with Single and Double Excitations Tailored by Matrix Product State Wave Functions
Libor Veis, Andrej Antalík, Jiří Brabec, et al.
Page
of 56
Search research articles
Search
Showing results (301-310 of 560) with videos related to
Sort By:
Page
of 56
Journal of Computer-Aided Molecular Design
|
September 8, 2016
Binding free energies in the SAMPL5 octa-acid host-guest challenge calculated with DFT-D3 and CCSD(T)
Octav Caldararu, Martin A Olsson, Christoph Riplinger, et al.
The Journal of Chemical Physics
|
May 1, 2017
A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory
Masaaki Saitow, Ute Becker, Christoph Riplinger, et al.
The Journal of Physical Chemistry. A
|
September 30, 2025
General Spin Restricted Open-Shell Configuration Interaction Singles (GS-ROCIS): Implementation of Spin-Orbit Coupling and Zeeman Operators for Calculation of Optical and X-ray Absorption and Magnetic Circular Dichroism Spectra of Magnetically Coupled Transition Metal Systems
Tiago Leyser da Costa Gouveia, Lucas Lang, Dimitrios Maganas, et al.
Journal of Chemical Theory and Computation
|
October 14, 2022
Cluster-in-Molecule Method Combined with the Domain-Based Local Pair Natural Orbital Approach for Electron Correlation Calculations of Periodic Systems
Yuqi Wang, Zhigang Ni, Frank Neese, et al.
Chemical Science
|
October 10, 2017
A combined experimental and theoretical spectroscopic protocol for determination of the structure of heterogeneous catalysts: developing the information content of the resonance Raman spectra of M1 MoVO <sub></sub>
Adam Kubas, Johannes Noak, Annette Trunschke, et al.
Journal of the American Chemical Society
|
February 12, 2011
Dynamic hydrogen-bonding network in the distal pocket of the nitrosyl complex of Pseudomonas aeruginosa cd1 nitrite reductase
Marina Radoul, Dmytro Bykov, Serena Rinaldo, et al.
Journal of Chemical Theory and Computation
|
January 19, 2018
Domain-Based Local Pair Natural Orbital Version of Mukherjee's State-Specific Coupled Cluster Method
Jiri Brabec, Jakub Lang, Masaaki Saitow, et al.
Physical Chemistry Chemical Physics : PCCP
|
May 22, 2010
Revisiting the nitrosyl complex of myoglobin by high-field pulse EPR spectroscopy and quantum mechanical calculations
Marina Radoul, Mahesh Sundararajan, Alexey Potapov, et al.
The Journal of Chemical Physics
|
March 23, 2020
Mechanism of L<sub>2,3</sub>-edge x-ray magnetic circular dichroism intensity from quantum chemical calculations and experiment-A case study on V<sup>(IV)</sup>/V<sup>(III)</sup> complexes
Dimitrios Maganas, Joanna K Kowalska, Casey Van Stappen, et al.
The Journal of Physical Chemistry Letters
|
September 30, 2016
Coupled Cluster Method with Single and Double Excitations Tailored by Matrix Product State Wave Functions
Libor Veis, Andrej Antalík, Jiří Brabec, et al.
Page
of 56