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Journal of Chemical Theory and Computation
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September 17, 2024
Capturing Correlation Effects in Positron Binding to Atoms and Molecules
Shiv Upadhyay, Anouar Benali, Kenneth D Jordan
The Journal of Chemical Physics
|
July 1, 2026
Spin-orbit-resolved strong-field ionization from real-time relativistic dynamics
Mengqi Yang, Shiv Upadhyay, Aodong Liu, et al.
The Journal of Chemical Physics
|
December 15, 2020
The role of high-order electron correlation effects in a model system for non-valence correlation-bound anions
Shiv Upadhyay, Amanda Dumi, James Shee, et al.
The Journal of Physical Chemistry Letters
|
May 30, 2024
Nuclear-Electronic Orbital Time-Dependent Configuration Interaction Method
Scott M Garner, Shiv Upadhyay, Xiaosong Li, et al.
The Journal of Chemical Physics
|
January 29, 2025
Time-resolved vibronic spectra with nuclear-electronic orbital time-dependent configuration interaction
Scott M Garner, Shiv Upadhyay, Xiaosong Li, et al.
The Journal of Chemical Physics
|
April 16, 2022
The binding of atomic hydrogen on graphene from density functional theory and diffusion Monte Carlo calculations
Amanda Dumi, Shiv Upadhyay, Leonardo Bernasconi, et al.
The Journal of Physical Chemistry Letters
|
October 10, 2018
Accurate Predictions of Electron Binding Energies of Dipole-Bound Anions via Quantum Monte Carlo Methods
Hongxia Hao, James Shee, Shiv Upadhyay, et al.
Journal of the American Chemical Society
|
June 26, 2025
Unraveling Ground-State Electron Transfer in Photoredox n-Doping of Conjugated Polymers through Real-Time Quantum Dynamics
Mengqi Yang, Xinzheng Yang, Eleftherios Lambros, et al.
Journal of Chemical Theory and Computation
|
April 20, 2026
Definitive Assessment of the Accuracy, Variationality, and Convergence of Relativistic Coupled Cluster and Density Matrix Renormalization Group in 100-Orbital Space
Shiv Upadhyay, Agam Shayit, Tianyuan Zhang, et al.
The Journal of Physical Chemistry. A
|
November 14, 2025
A Comparison of Electronic Structure Methods for Predicting the Hydrogenation Energies of Candidate Molecules for Hydrogen Storage
Amanda Dumi, Shiv Upadhyay, Hassan Harb, et al.
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Search research articles
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Showing results (1-10 of 16) with videos related to
Sort By:
Page
of 2
Journal of Chemical Theory and Computation
|
September 17, 2024
Capturing Correlation Effects in Positron Binding to Atoms and Molecules
Shiv Upadhyay, Anouar Benali, Kenneth D Jordan
The Journal of Chemical Physics
|
July 1, 2026
Spin-orbit-resolved strong-field ionization from real-time relativistic dynamics
Mengqi Yang, Shiv Upadhyay, Aodong Liu, et al.
The Journal of Chemical Physics
|
December 15, 2020
The role of high-order electron correlation effects in a model system for non-valence correlation-bound anions
Shiv Upadhyay, Amanda Dumi, James Shee, et al.
The Journal of Physical Chemistry Letters
|
May 30, 2024
Nuclear-Electronic Orbital Time-Dependent Configuration Interaction Method
Scott M Garner, Shiv Upadhyay, Xiaosong Li, et al.
The Journal of Chemical Physics
|
January 29, 2025
Time-resolved vibronic spectra with nuclear-electronic orbital time-dependent configuration interaction
Scott M Garner, Shiv Upadhyay, Xiaosong Li, et al.
The Journal of Chemical Physics
|
April 16, 2022
The binding of atomic hydrogen on graphene from density functional theory and diffusion Monte Carlo calculations
Amanda Dumi, Shiv Upadhyay, Leonardo Bernasconi, et al.
The Journal of Physical Chemistry Letters
|
October 10, 2018
Accurate Predictions of Electron Binding Energies of Dipole-Bound Anions via Quantum Monte Carlo Methods
Hongxia Hao, James Shee, Shiv Upadhyay, et al.
Journal of the American Chemical Society
|
June 26, 2025
Unraveling Ground-State Electron Transfer in Photoredox n-Doping of Conjugated Polymers through Real-Time Quantum Dynamics
Mengqi Yang, Xinzheng Yang, Eleftherios Lambros, et al.
Journal of Chemical Theory and Computation
|
April 20, 2026
Definitive Assessment of the Accuracy, Variationality, and Convergence of Relativistic Coupled Cluster and Density Matrix Renormalization Group in 100-Orbital Space
Shiv Upadhyay, Agam Shayit, Tianyuan Zhang, et al.
The Journal of Physical Chemistry. A
|
November 14, 2025
A Comparison of Electronic Structure Methods for Predicting the Hydrogenation Energies of Candidate Molecules for Hydrogen Storage
Amanda Dumi, Shiv Upadhyay, Hassan Harb, et al.
Page
of 2