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Journal of Chemical Theory and Computation
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November 19, 2025
Extended Configuration-Interaction Singles Method with Core/Valence Separation (XCIS-CVS): Core-Level Spectra of Open-Shell Molecules
Avik Kumar Ojha, John M Herbert
The Journal of Chemical Physics
|
May 4, 2026
Benchmark assessment of collinear, mixed-reference, and spin-adapted variants of spin-flip time-dependent density functional theory, for closed- and open-shell molecules
Avik Kumar Ojha, John M Herbert
Journal of Chemical Theory and Computation
|
September 14, 2023
Time-Dependent Density Functional Theory for X-ray Absorption Spectra: Comparing the Real-Time Approach to Linear Response
John M Herbert, Ying Zhu, Bushra Alam, et al.
The Journal of Physical Chemistry. A
|
January 28, 2022
Jahn-Teller Effect in Orthorhombic Manganites: <i>Ab Initio</i> Hamiltonian and Roto-vibrational Spectrum
Joy Dutta, Satyam Ravi, Soumya Mukherjee, et al.
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of 1
Search research articles
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Showing results (1-10 of 4) with videos related to
Sort By:
Page
of 1
Journal of Chemical Theory and Computation
|
November 19, 2025
Extended Configuration-Interaction Singles Method with Core/Valence Separation (XCIS-CVS): Core-Level Spectra of Open-Shell Molecules
Avik Kumar Ojha, John M Herbert
The Journal of Chemical Physics
|
May 4, 2026
Benchmark assessment of collinear, mixed-reference, and spin-adapted variants of spin-flip time-dependent density functional theory, for closed- and open-shell molecules
Avik Kumar Ojha, John M Herbert
Journal of Chemical Theory and Computation
|
September 14, 2023
Time-Dependent Density Functional Theory for X-ray Absorption Spectra: Comparing the Real-Time Approach to Linear Response
John M Herbert, Ying Zhu, Bushra Alam, et al.
The Journal of Physical Chemistry. A
|
January 28, 2022
Jahn-Teller Effect in Orthorhombic Manganites: <i>Ab Initio</i> Hamiltonian and Roto-vibrational Spectrum
Joy Dutta, Satyam Ravi, Soumya Mukherjee, et al.
Page
of 1