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Journal of Chemical Theory and Computation
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December 22, 2023
Molecular π-Orbital Construction for Non-Planar Conjugated Systems
Elvira R Sayfutyarova
The Journal of Physical Chemistry. B
|
November 25, 2025
Influence of Intrinsic Electric Fields and 2-His-1-Carboxylate/Chloride Facial Triad on the Active Sites of 2-Oxoglutarate-Dependent Enzymes
Wyatt A Gibbs, Elvira R Sayfutyarova
The Journal of Physical Chemistry. B
|
April 24, 2025
Diverging Reaction Pathways and Key Intermediates in Ethylene Forming Enzyme
Chao Wang, Elvira R Sayfutyarova
Journal of the American Chemical Society
|
December 18, 2019
Substituent Effects on Photochemistry of Anthracene-Phenol-Pyridine Triads Revealed by Multireference Calculations
Elvira R Sayfutyarova, Sharon Hammes-Schiffer
The Journal of Physical Chemistry Letters
|
August 14, 2020
Excited State Molecular Dynamics of Photoinduced Proton-Coupled Electron Transfer in Anthracene-Phenol-Pyridine Triads
Elvira R Sayfutyarova, Sharon Hammes-Schiffer
Journal of Chemical Theory and Computation
|
January 29, 2019
Constructing Molecular π-Orbital Active Spaces for Multireference Calculations of Conjugated Systems
Elvira R Sayfutyarova, Sharon Hammes-Schiffer
The Journal of Chemical Physics
|
June 24, 2016
A state interaction spin-orbit coupling density matrix renormalization group method
Elvira R Sayfutyarova, Garnet Kin-Lic Chan
The Journal of Chemical Physics
|
May 17, 2018
Electron paramagnetic resonance g-tensors from state interaction spin-orbit coupling density matrix renormalization group
Elvira R Sayfutyarova, Garnet Kin-Lic Chan
Journal of Chemical Theory and Computation
|
August 28, 2025
Noneigenstate <i>Ab Initio</i> Density Matrix Downfolding for Constructing Model Hamiltonians in Quantum Chemistry
David Wilian Oliveira de Sousa, Elvira R Sayfutyarova
Journal of the American Chemical Society
|
August 30, 2019
Strategies for Enhancing the Rate Constant of C-H Bond Cleavage by Concerted Proton-Coupled Electron Transfer
Elvira R Sayfutyarova, Yan-Choi Lam, Sharon Hammes-Schiffer
Page
of 2
Search research articles
Search
Showing results (1-10 of 17) with videos related to
Sort By:
Page
of 2
Journal of Chemical Theory and Computation
|
December 22, 2023
Molecular π-Orbital Construction for Non-Planar Conjugated Systems
Elvira R Sayfutyarova
The Journal of Physical Chemistry. B
|
November 25, 2025
Influence of Intrinsic Electric Fields and 2-His-1-Carboxylate/Chloride Facial Triad on the Active Sites of 2-Oxoglutarate-Dependent Enzymes
Wyatt A Gibbs, Elvira R Sayfutyarova
The Journal of Physical Chemistry. B
|
April 24, 2025
Diverging Reaction Pathways and Key Intermediates in Ethylene Forming Enzyme
Chao Wang, Elvira R Sayfutyarova
Journal of the American Chemical Society
|
December 18, 2019
Substituent Effects on Photochemistry of Anthracene-Phenol-Pyridine Triads Revealed by Multireference Calculations
Elvira R Sayfutyarova, Sharon Hammes-Schiffer
The Journal of Physical Chemistry Letters
|
August 14, 2020
Excited State Molecular Dynamics of Photoinduced Proton-Coupled Electron Transfer in Anthracene-Phenol-Pyridine Triads
Elvira R Sayfutyarova, Sharon Hammes-Schiffer
Journal of Chemical Theory and Computation
|
January 29, 2019
Constructing Molecular π-Orbital Active Spaces for Multireference Calculations of Conjugated Systems
Elvira R Sayfutyarova, Sharon Hammes-Schiffer
The Journal of Chemical Physics
|
June 24, 2016
A state interaction spin-orbit coupling density matrix renormalization group method
Elvira R Sayfutyarova, Garnet Kin-Lic Chan
The Journal of Chemical Physics
|
May 17, 2018
Electron paramagnetic resonance g-tensors from state interaction spin-orbit coupling density matrix renormalization group
Elvira R Sayfutyarova, Garnet Kin-Lic Chan
Journal of Chemical Theory and Computation
|
August 28, 2025
Noneigenstate <i>Ab Initio</i> Density Matrix Downfolding for Constructing Model Hamiltonians in Quantum Chemistry
David Wilian Oliveira de Sousa, Elvira R Sayfutyarova
Journal of the American Chemical Society
|
August 30, 2019
Strategies for Enhancing the Rate Constant of C-H Bond Cleavage by Concerted Proton-Coupled Electron Transfer
Elvira R Sayfutyarova, Yan-Choi Lam, Sharon Hammes-Schiffer
Page
of 2