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Journal of Chemical Theory and Computation
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May 28, 2020
Time-Derivative Couplings for Self-Consistent Electronically Nonadiabatic Dynamics
Yinan Shu, Linyao Zhang, Shaozeng Sun, et al.
The Journal of Chemical Physics
|
March 9, 2021
Direct coherent switching with decay of mixing for intersystem crossing dynamics of thioformaldehyde: The effect of decoherence
Linyao Zhang, Yinan Shu, Shaozeng Sun, et al.
Journal of Chemical Theory and Computation
|
February 27, 2025
Dual-Level Parametrically Managed Neural Network Method for Learning a Potential Energy Surface for Efficient Dynamics
Suman Bhaumik, Dayou Zhang, Yinan Shu, et al.
The Journal of Physical Chemistry. A
|
July 24, 2024
Small Representative Databases for Testing and Validating Density Functionals and Other Electronic Structure Methods
Yinan Shu, Zhaohan Zhu, Siriluk Kanchanakungwankul, et al.
The Journal of Physical Chemistry. A
|
November 2, 2023
<i>ChemPotPy</i>: A Python Library for Analytic Representations of Potential Energy Surfaces and Diabatic Potential Energy Matrices
Yinan Shu, Zoltan Varga, Dayou Zhang, et al.
Journal of Chemical Theory and Computation
|
August 6, 2024
Fitting of Coupled Potential Energy Surfaces via Discovery of Companion Matrices by Machine Intelligence
Yinan Shu, Zoltan Varga, Aiswarya M Parameswaran, et al.
The Journal of Physical Chemistry. A
|
February 13, 2024
Parametrically Managed Activation Functions for Improved Global Potential Energy Surfaces for Six Coupled <sup>5</sup><i>A</i>' States and Fourteen Coupled <sup>3</sup><i>A</i>' States of O + O<sub>2</sub>
Yinan Shu, Farideh Badichi Akher, Hua Guo, et al.
Journal of Chemical Theory and Computation
|
July 13, 2023
Semiclassical Multistate Dynamics for Six Coupled <sup>5</sup><i>A</i>' States of O + O<sub>2</sub>
Farideh Badichi Akher, Yinan Shu, Zoltan Varga, et al.
Journal of Chemical Theory and Computation
|
January 2, 2026
Nonadiabatic Direct Dynamics Simulation of Photoinduced Isomerization of Cubic Hydrogen Silsesquioxane
Ruiqing Lei, Yinan Shu, Xiaorui Zhao, et al.
The Journal of Physical Chemistry. A
|
January 29, 2025
Electronically Nonadiabatic Quenching of Excited States of O<sub>2</sub> by Collisions with O Atoms
Dandan Lu, Yinan Shu, György Lendvay, et al.
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Search research articles
Search
Showing results (21-30 of 59) with videos related to
Sort By:
Page
of 6
Journal of Chemical Theory and Computation
|
May 28, 2020
Time-Derivative Couplings for Self-Consistent Electronically Nonadiabatic Dynamics
Yinan Shu, Linyao Zhang, Shaozeng Sun, et al.
The Journal of Chemical Physics
|
March 9, 2021
Direct coherent switching with decay of mixing for intersystem crossing dynamics of thioformaldehyde: The effect of decoherence
Linyao Zhang, Yinan Shu, Shaozeng Sun, et al.
Journal of Chemical Theory and Computation
|
February 27, 2025
Dual-Level Parametrically Managed Neural Network Method for Learning a Potential Energy Surface for Efficient Dynamics
Suman Bhaumik, Dayou Zhang, Yinan Shu, et al.
The Journal of Physical Chemistry. A
|
July 24, 2024
Small Representative Databases for Testing and Validating Density Functionals and Other Electronic Structure Methods
Yinan Shu, Zhaohan Zhu, Siriluk Kanchanakungwankul, et al.
The Journal of Physical Chemistry. A
|
November 2, 2023
<i>ChemPotPy</i>: A Python Library for Analytic Representations of Potential Energy Surfaces and Diabatic Potential Energy Matrices
Yinan Shu, Zoltan Varga, Dayou Zhang, et al.
Journal of Chemical Theory and Computation
|
August 6, 2024
Fitting of Coupled Potential Energy Surfaces via Discovery of Companion Matrices by Machine Intelligence
Yinan Shu, Zoltan Varga, Aiswarya M Parameswaran, et al.
The Journal of Physical Chemistry. A
|
February 13, 2024
Parametrically Managed Activation Functions for Improved Global Potential Energy Surfaces for Six Coupled <sup>5</sup><i>A</i>' States and Fourteen Coupled <sup>3</sup><i>A</i>' States of O + O<sub>2</sub>
Yinan Shu, Farideh Badichi Akher, Hua Guo, et al.
Journal of Chemical Theory and Computation
|
July 13, 2023
Semiclassical Multistate Dynamics for Six Coupled <sup>5</sup><i>A</i>' States of O + O<sub>2</sub>
Farideh Badichi Akher, Yinan Shu, Zoltan Varga, et al.
Journal of Chemical Theory and Computation
|
January 2, 2026
Nonadiabatic Direct Dynamics Simulation of Photoinduced Isomerization of Cubic Hydrogen Silsesquioxane
Ruiqing Lei, Yinan Shu, Xiaorui Zhao, et al.
The Journal of Physical Chemistry. A
|
January 29, 2025
Electronically Nonadiabatic Quenching of Excited States of O<sub>2</sub> by Collisions with O Atoms
Dandan Lu, Yinan Shu, György Lendvay, et al.
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