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The Journal of Chemical Physics
|
June 10, 2017
A simple scheme for calculating approximate transition moments within the equation of motion expectation value formalism
Achintya Kumar Dutta, Frank Neese, Róbert Izsák
The Journal of Chemical Physics
|
August 21, 2009
Efficient and accurate approximations to the local coupled cluster singles doubles method using a truncated pair natural orbital basis
Frank Neese, Andreas Hansen, Dimitrios G Liakos
Journal of Computational Chemistry
|
August 4, 2021
Implicit solvation in domain based pair natural orbital coupled cluster (DLPNO-CCSD) theory
Miquel Garcia-Ratés, Ute Becker, Frank Neese
Journal of Chemical Theory and Computation
|
February 10, 2021
How Can We Predict Accurate Electrochromic Shifts for Biochromophores? A Case Study on the Photosynthetic Reaction Center
Abhishek Sirohiwal, Frank Neese, Dimitrios A Pantazis
Journal of Chemical Theory and Computation
|
April 4, 2025
Efficient Implementation of Approximate Fourth Order <i>N</i>-Electron Valence State Perturbation Theory
Emily M Kempfer, Kantharuban Sivalingam, Frank Neese
Journal of the American Chemical Society
|
January 23, 2019
Microsolvation of the Redox-Active Tyrosine-D in Photosystem II: Correlation of Energetics with EPR Spectroscopy and Oxidation-Induced Proton Transfer
Abhishek Sirohiwal, Frank Neese, Dimitrios A Pantazis
Physical Chemistry Chemical Physics : PCCP
|
August 23, 2016
Hydrogen evolution in [NiFe] hydrogenases and related biomimetic systems: similarities and differences
Ranjita Das, Frank Neese, Maurice van Gastel
Journal of the American Chemical Society
|
October 9, 2020
Protein Matrix Control of Reaction Center Excitation in Photosystem II
Abhishek Sirohiwal, Frank Neese, Dimitrios A Pantazis
Chemical Science
|
October 13, 2025
A reflection on modelling and examination of paramagnetic molecules for magnetic storage and molecular spintronics
Mihail Atanasov, Shashank Vittal Rao, Frank Neese
Journal of Chemical Theory and Computation
|
June 23, 2025
Treating Spin-Orbit Coupling and Spin-Spin Coupling in the Framework of the Iterative Configuration Expansion Selected CI
Lucas Lang, Vijay Gopal Chilkuri, Frank Neese
Page
of 56
Search research articles
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Showing results (151-160 of 560) with videos related to
Sort By:
Page
of 56
The Journal of Chemical Physics
|
June 10, 2017
A simple scheme for calculating approximate transition moments within the equation of motion expectation value formalism
Achintya Kumar Dutta, Frank Neese, Róbert Izsák
The Journal of Chemical Physics
|
August 21, 2009
Efficient and accurate approximations to the local coupled cluster singles doubles method using a truncated pair natural orbital basis
Frank Neese, Andreas Hansen, Dimitrios G Liakos
Journal of Computational Chemistry
|
August 4, 2021
Implicit solvation in domain based pair natural orbital coupled cluster (DLPNO-CCSD) theory
Miquel Garcia-Ratés, Ute Becker, Frank Neese
Journal of Chemical Theory and Computation
|
February 10, 2021
How Can We Predict Accurate Electrochromic Shifts for Biochromophores? A Case Study on the Photosynthetic Reaction Center
Abhishek Sirohiwal, Frank Neese, Dimitrios A Pantazis
Journal of Chemical Theory and Computation
|
April 4, 2025
Efficient Implementation of Approximate Fourth Order <i>N</i>-Electron Valence State Perturbation Theory
Emily M Kempfer, Kantharuban Sivalingam, Frank Neese
Journal of the American Chemical Society
|
January 23, 2019
Microsolvation of the Redox-Active Tyrosine-D in Photosystem II: Correlation of Energetics with EPR Spectroscopy and Oxidation-Induced Proton Transfer
Abhishek Sirohiwal, Frank Neese, Dimitrios A Pantazis
Physical Chemistry Chemical Physics : PCCP
|
August 23, 2016
Hydrogen evolution in [NiFe] hydrogenases and related biomimetic systems: similarities and differences
Ranjita Das, Frank Neese, Maurice van Gastel
Journal of the American Chemical Society
|
October 9, 2020
Protein Matrix Control of Reaction Center Excitation in Photosystem II
Abhishek Sirohiwal, Frank Neese, Dimitrios A Pantazis
Chemical Science
|
October 13, 2025
A reflection on modelling and examination of paramagnetic molecules for magnetic storage and molecular spintronics
Mihail Atanasov, Shashank Vittal Rao, Frank Neese
Journal of Chemical Theory and Computation
|
June 23, 2025
Treating Spin-Orbit Coupling and Spin-Spin Coupling in the Framework of the Iterative Configuration Expansion Selected CI
Lucas Lang, Vijay Gopal Chilkuri, Frank Neese
Page
of 56