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Journal of Chemical Theory and Computation
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July 27, 2018
Efficient and Accurate Prediction of Nuclear Magnetic Resonance Shielding Tensors with Double-Hybrid Density Functional Theory
Georgi L Stoychev, Alexander A Auer, Frank Neese
The Journal of Chemical Physics
|
March 10, 2016
SparseMaps--A systematic infrastructure for reduced-scaling electronic structure methods. III. Linear-scaling multireference domain-based pair natural orbital N-electron valence perturbation theory
Yang Guo, Kantharuban Sivalingam, Edward F Valeev, et al.
The Journal of Physical Chemistry. A
|
December 16, 2024
General Spin-Restricted Open-Shell Configuration Interaction Approach: Application to Metal K-Edge X-ray Absorption Spectra of Ferro- and Antiferromagnetically Coupled Dimers
Tiago Leyser da Costa Gouveia, Dimitrios Maganas, Frank Neese
The Journal of Chemical Physics
|
August 8, 2016
Comparison of fully internally and strongly contracted multireference configuration interaction procedures
Kantharuban Sivalingam, Martin Krupicka, Alexander A Auer, et al.
Inorganic Chemistry
|
March 29, 2005
Performance of nonrelativistic and quasi-relativistic hybrid DFT for the prediction of electric and magnetic hyperfine parameters in 57Fe Mössbauer spectra
Sebastian Sinnecker, Leonardo D Slep, Eckhard Bill, et al.
Inorganic Chemistry
|
October 24, 2014
A first-principles approach to the calculation of the on-site zero-field splitting in polynuclear transition metal complexes
Marius Retegan, Nicholas Cox, Dimitrios A Pantazis, et al.
Journal of Chemical Theory and Computation
|
December 6, 2017
Exploring the Accuracy of a Low Scaling Similarity Transformed Equation of Motion Method for Vertical Excitation Energies
Achintya Kumar Dutta, Marcel Nooijen, Frank Neese, et al.
The Journal of Chemical Physics
|
February 24, 2017
Automatic active space selection for the similarity transformed equations of motion coupled cluster method
Achintya Kumar Dutta, Marcel Nooijen, Frank Neese, et al.
The Journal of Physical Chemistry. A
|
February 10, 2026
Bridging Vibrations and Spins: Mode-Resolved Spin-Phonon Coupling Revealed through THz EPR/Magnetic IR Simulation
Haowei Chen, Maurice van Gastel, Alexander Schnegg, et al.
Interface Focus
|
June 9, 2015
Artificial photosynthesis: understanding water splitting in nature
Nicholas Cox, Dimitrios A Pantazis, Frank Neese, et al.
Page
of 56
Search research articles
Search
Showing results (201-210 of 560) with videos related to
Sort By:
Page
of 56
Journal of Chemical Theory and Computation
|
July 27, 2018
Efficient and Accurate Prediction of Nuclear Magnetic Resonance Shielding Tensors with Double-Hybrid Density Functional Theory
Georgi L Stoychev, Alexander A Auer, Frank Neese
The Journal of Chemical Physics
|
March 10, 2016
SparseMaps--A systematic infrastructure for reduced-scaling electronic structure methods. III. Linear-scaling multireference domain-based pair natural orbital N-electron valence perturbation theory
Yang Guo, Kantharuban Sivalingam, Edward F Valeev, et al.
The Journal of Physical Chemistry. A
|
December 16, 2024
General Spin-Restricted Open-Shell Configuration Interaction Approach: Application to Metal K-Edge X-ray Absorption Spectra of Ferro- and Antiferromagnetically Coupled Dimers
Tiago Leyser da Costa Gouveia, Dimitrios Maganas, Frank Neese
The Journal of Chemical Physics
|
August 8, 2016
Comparison of fully internally and strongly contracted multireference configuration interaction procedures
Kantharuban Sivalingam, Martin Krupicka, Alexander A Auer, et al.
Inorganic Chemistry
|
March 29, 2005
Performance of nonrelativistic and quasi-relativistic hybrid DFT for the prediction of electric and magnetic hyperfine parameters in 57Fe Mössbauer spectra
Sebastian Sinnecker, Leonardo D Slep, Eckhard Bill, et al.
Inorganic Chemistry
|
October 24, 2014
A first-principles approach to the calculation of the on-site zero-field splitting in polynuclear transition metal complexes
Marius Retegan, Nicholas Cox, Dimitrios A Pantazis, et al.
Journal of Chemical Theory and Computation
|
December 6, 2017
Exploring the Accuracy of a Low Scaling Similarity Transformed Equation of Motion Method for Vertical Excitation Energies
Achintya Kumar Dutta, Marcel Nooijen, Frank Neese, et al.
The Journal of Chemical Physics
|
February 24, 2017
Automatic active space selection for the similarity transformed equations of motion coupled cluster method
Achintya Kumar Dutta, Marcel Nooijen, Frank Neese, et al.
The Journal of Physical Chemistry. A
|
February 10, 2026
Bridging Vibrations and Spins: Mode-Resolved Spin-Phonon Coupling Revealed through THz EPR/Magnetic IR Simulation
Haowei Chen, Maurice van Gastel, Alexander Schnegg, et al.
Interface Focus
|
June 9, 2015
Artificial photosynthesis: understanding water splitting in nature
Nicholas Cox, Dimitrios A Pantazis, Frank Neese, et al.
Page
of 56