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Journal of Chemical Theory and Computation
|
November 9, 2022
Nonadiabatic Dynamics of 1,3-Cyclohexadiene by Curvature-Driven Coherent Switching with Decay of Mixing
Linyao Zhang, Yinan Shu, Suman Bhaumik, et al.
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
February 18, 2022
Semiclassical Trajectory Studies of Reactive and Nonreactive Scattering of OH(A <sup>2</sup> Σ<sup>+</sup> ) by H<sub>2</sub> Based on an Improved Full-Dimensional Ab Initio Diabatic Potential Energy Matrix
Shanyu Han, Antonio G S de Oliveira-Filho, Yinan Shu, et al.
The Journal of Physical Chemistry Letters
|
January 21, 2020
Conservation of Angular Momentum in Direct Nonadiabatic Dynamics
Yinan Shu, Linyao Zhang, Zoltán Varga, et al.
Physical Chemistry Chemical Physics : PCCP
|
November 30, 2018
Extended Hamiltonian molecular dynamics: semiclassical trajectories with improved maintenance of zero point energy
Yinan Shu, Sijia S Dong, Kelsey A Parker, et al.
Journal of Chemical Theory and Computation
|
March 21, 2025
Learning Multiple Potential Energy Surfaces by Automated Discovery of a Compatible Representation
Yinan Shu, Zoltan Varga, Dayou Zhang, et al.
Annual Review of Physical Chemistry
|
January 12, 2019
Conical Intersections at the Nanoscale: Molecular Ideas for Materials
Benjamin G Levine, Michael P Esch, B Scott Fales, et al.
Journal of Chemical Theory and Computation
|
September 29, 2023
Nonadiabatic Coupling in Trajectory Surface Hopping: Accurate Time Derivative Couplings by the Curvature-Driven Approximation
Xiaorui Zhao, Isabella C D Merritt, Ruiqing Lei, et al.
The Journal of Chemical Physics
|
September 16, 2019
Direct diabatization and analytic representation of coupled potential energy surfaces and couplings for the reactive quenching of the excited <sup>2</sup>Σ<sup>+</sup> state of OH by molecular hydrogen
Yinan Shu, Joanna Kryven, Antonio Gustavo Sampaio de Oliveira-Filho, et al.
Journal of Chemical Theory and Computation
|
May 22, 2023
The OpenMolcas <i>Web</i>: A Community-Driven Approach to Advancing Computational Chemistry
Giovanni Li Manni, Ignacio Fdez Galván, Ali Alavi, et al.
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Showing results (51-60 of 59) with videos related to
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Page
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You have reached the last page of results.
This site can display upto 59 results.
Journal of Chemical Theory and Computation
|
November 9, 2022
Nonadiabatic Dynamics of 1,3-Cyclohexadiene by Curvature-Driven Coherent Switching with Decay of Mixing
Linyao Zhang, Yinan Shu, Suman Bhaumik, et al.
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
February 18, 2022
Semiclassical Trajectory Studies of Reactive and Nonreactive Scattering of OH(A <sup>2</sup> Σ<sup>+</sup> ) by H<sub>2</sub> Based on an Improved Full-Dimensional Ab Initio Diabatic Potential Energy Matrix
Shanyu Han, Antonio G S de Oliveira-Filho, Yinan Shu, et al.
The Journal of Physical Chemistry Letters
|
January 21, 2020
Conservation of Angular Momentum in Direct Nonadiabatic Dynamics
Yinan Shu, Linyao Zhang, Zoltán Varga, et al.
Physical Chemistry Chemical Physics : PCCP
|
November 30, 2018
Extended Hamiltonian molecular dynamics: semiclassical trajectories with improved maintenance of zero point energy
Yinan Shu, Sijia S Dong, Kelsey A Parker, et al.
Journal of Chemical Theory and Computation
|
March 21, 2025
Learning Multiple Potential Energy Surfaces by Automated Discovery of a Compatible Representation
Yinan Shu, Zoltan Varga, Dayou Zhang, et al.
Annual Review of Physical Chemistry
|
January 12, 2019
Conical Intersections at the Nanoscale: Molecular Ideas for Materials
Benjamin G Levine, Michael P Esch, B Scott Fales, et al.
Journal of Chemical Theory and Computation
|
September 29, 2023
Nonadiabatic Coupling in Trajectory Surface Hopping: Accurate Time Derivative Couplings by the Curvature-Driven Approximation
Xiaorui Zhao, Isabella C D Merritt, Ruiqing Lei, et al.
The Journal of Chemical Physics
|
September 16, 2019
Direct diabatization and analytic representation of coupled potential energy surfaces and couplings for the reactive quenching of the excited <sup>2</sup>Σ<sup>+</sup> state of OH by molecular hydrogen
Yinan Shu, Joanna Kryven, Antonio Gustavo Sampaio de Oliveira-Filho, et al.
Journal of Chemical Theory and Computation
|
May 22, 2023
The OpenMolcas <i>Web</i>: A Community-Driven Approach to Advancing Computational Chemistry
Giovanni Li Manni, Ignacio Fdez Galván, Ali Alavi, et al.
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