Search research articles
Contact Us
Filters
Showing results (1-10 of 10) with videos related to
Page
of 1
Sort By:
The Journal of Physical Chemistry. A
|
June 20, 2024
Occupied-Virtual Orbitals for Chemical Valence with Applications to Charge Transfer in Energy Decomposition Analysis
Hengyuan Shen, Martin Head-Gordon
Journal of Chemical Theory and Computation
|
February 18, 2026
Is it Possible to Reconcile the Amount of Charge Transfer Defined in Real Space by the Charge Displacement Function and in Hilbert Space by Absolutely Localized Molecular Orbitals?
Hengyuan Shen, Martin Head-Gordon
Journal of Chemical Theory and Computation
|
November 18, 2022
Generalization of ETS-NOCV and ALMO-COVP Energy Decomposition Analysis to Connect Any Two Electronic States and Comparative Assessment
Hengyuan Shen, Zhenling Wang, Martin Head-Gordon
Journal of Chemical Theory and Computation
|
December 12, 2023
Exactly Fragment Additive Breakdown of Polarization for Energy Decomposition Analysis Based on the Self-Consistent Field for Molecular Interactions
Hengyuan Shen, Srimukh Prasad Veccham, Martin Head-Gordon
Journal of Chemical Theory and Computation
|
December 23, 2025
An Energy Decomposition Method for Electronic Excitations in Two-Determinant Restricted Open-Shell Kohn-Sham Theory
Haobo Ling, Hengyuan Shen, Zeyi Zhang, et al.
Journal of Chemical Theory and Computation
|
September 15, 2025
Understanding Electronic Excitations Between Single Determinants with Occupied-Virtual Orbitals for Chemical Valence
Hengyuan Shen, Nicola Bogo, Christopher J Stein, et al.
The Journal of Physical Chemistry Letters
|
June 7, 2023
A Free Energy Decomposition Analysis: Insight into Binding Thermodynamics from Absolutely Localized Molecular Orbitals
Justin J Talbot, Romit Chakraborty, Hengyuan Shen, et al.
Angewandte Chemie (International Ed. in English)
|
September 13, 2025
Can Charge Transfer Across C─H⋅⋅⋅O Hydrogen Bonds Stabilize Oil Droplets in Water?
Ruoqi Zhao, Hengyuan Shen, R Allen LaCour, et al.
Journal of Chemical Theory and Computation
|
January 21, 2025
Second-Generation Energy Decomposition Analysis of Intermolecular Interaction Energies from the Second-Order Mo̷ller-Plesset Theory: An Extensible, Orthogonal Formulation with Useful Basis Set Convergence for All Terms
Zhenling Wang, Kevin Ikeda, Hengyuan Shen, et al.
Physical Chemistry Chemical Physics : PCCP
|
February 7, 2024
Quantum chemical modeling of hydrogen binding in metal-organic frameworks: validation, insight, predictions and challenges
Romit Chakraborty, Justin J Talbot, Hengyuan Shen, et al.
Page
of 1
Search research articles
Search
Showing results (1-10 of 10) with videos related to
Sort By:
Page
of 1
The Journal of Physical Chemistry. A
|
June 20, 2024
Occupied-Virtual Orbitals for Chemical Valence with Applications to Charge Transfer in Energy Decomposition Analysis
Hengyuan Shen, Martin Head-Gordon
Journal of Chemical Theory and Computation
|
February 18, 2026
Is it Possible to Reconcile the Amount of Charge Transfer Defined in Real Space by the Charge Displacement Function and in Hilbert Space by Absolutely Localized Molecular Orbitals?
Hengyuan Shen, Martin Head-Gordon
Journal of Chemical Theory and Computation
|
November 18, 2022
Generalization of ETS-NOCV and ALMO-COVP Energy Decomposition Analysis to Connect Any Two Electronic States and Comparative Assessment
Hengyuan Shen, Zhenling Wang, Martin Head-Gordon
Journal of Chemical Theory and Computation
|
December 12, 2023
Exactly Fragment Additive Breakdown of Polarization for Energy Decomposition Analysis Based on the Self-Consistent Field for Molecular Interactions
Hengyuan Shen, Srimukh Prasad Veccham, Martin Head-Gordon
Journal of Chemical Theory and Computation
|
December 23, 2025
An Energy Decomposition Method for Electronic Excitations in Two-Determinant Restricted Open-Shell Kohn-Sham Theory
Haobo Ling, Hengyuan Shen, Zeyi Zhang, et al.
Journal of Chemical Theory and Computation
|
September 15, 2025
Understanding Electronic Excitations Between Single Determinants with Occupied-Virtual Orbitals for Chemical Valence
Hengyuan Shen, Nicola Bogo, Christopher J Stein, et al.
The Journal of Physical Chemistry Letters
|
June 7, 2023
A Free Energy Decomposition Analysis: Insight into Binding Thermodynamics from Absolutely Localized Molecular Orbitals
Justin J Talbot, Romit Chakraborty, Hengyuan Shen, et al.
Angewandte Chemie (International Ed. in English)
|
September 13, 2025
Can Charge Transfer Across C─H⋅⋅⋅O Hydrogen Bonds Stabilize Oil Droplets in Water?
Ruoqi Zhao, Hengyuan Shen, R Allen LaCour, et al.
Journal of Chemical Theory and Computation
|
January 21, 2025
Second-Generation Energy Decomposition Analysis of Intermolecular Interaction Energies from the Second-Order Mo̷ller-Plesset Theory: An Extensible, Orthogonal Formulation with Useful Basis Set Convergence for All Terms
Zhenling Wang, Kevin Ikeda, Hengyuan Shen, et al.
Physical Chemistry Chemical Physics : PCCP
|
February 7, 2024
Quantum chemical modeling of hydrogen binding in metal-organic frameworks: validation, insight, predictions and challenges
Romit Chakraborty, Justin J Talbot, Hengyuan Shen, et al.
Page
of 1