Hengyuan Shen

10PUBLICATIONS
22CO-AUTHORS
Catalysis and mechanisms of reactionsTheoretical quantum chemistryRadiation and matterOrganometallic chemistryStatistical mechanics in chemistry
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Publications (10)

|Sep 09, 2026
Molecular Approaches to the Mechanism of CO2 Reduction to Methanol by Cobalt Phthalocyanine.

|Feb 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

|Dec 23, 2025
An Energy Decomposition Method for Electronic Excitations in Two-Determinant Restricted Open-Shell Kohn-Sham Theory.

Haobo Ling, Hengyuan Shen, Zeyi Zhang

|Sep 15, 2025
Understanding Electronic Excitations Between Single Determinants with Occupied-Virtual Orbitals for Chemical Valence.

Hengyuan Shen, Nicola Bogo, Christopher J Stein

|Sep 13, 2025
Can Charge Transfer Across C─H⋅⋅⋅O Hydrogen Bonds Stabilize Oil Droplets in Water?

Ruoqi Zhao, Hengyuan Shen, R Allen LaCour

|Jan 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

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Frequent Collaborators

10 joint publications

Martin Head-Gordon

2 joint publications

Teresa Head-Gordon

1 joint publications

Justin J Talbot

1 joint publications

Romit Chakraborty