Yinan Shu

ResearcherID ORCID

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 50

Top Venues

Journal of chemical theory and computation

The journal of physical chemistry. A

The journal of physical chemistry letters

Scientific data

University of Minnesota System

Michigan State University (PHD)

This page only lists publications with an associated author ORCID identifier.

Affiliation History

University of Minnesota System Jul 15 2016

United States

Postdoc :: Chemistry

Education History

Michigan State University Sep 01 2011 - Jul 14 2016

United States

PHD :: Chemistry

Wuhan University Sep 01 2007 - Jul 01 2011

China

BSC :: Chemistry

Publications

Jian-Ge Zhou, Yinan Shu, Yuchen Wang, Jerzy Leszczynski, Oleg V Prezhdo
Dissociation Time, Quantum Yield, and Dynamic Reaction Pathways in the Thermolysis of trans -3,4-Dimethyl-1,2-dioxetane. The journal of physical chemistry letters 15 (7) (2024)
Yinan Shu, Donald G Truhlar
Generalized Semiclassical Ehrenfest Method: A Route to Wave Function-Free Photochemistry and Nonadiabatic Dynamics with Only Potential Energies and Gradients. Journal of chemical theory and computation 20 (11) (2024)
Yinan Shu, Farideh Badichi Akher, Hua Guo, Donald G Truhlar
Parametrically Managed Activation Functions for Improved Global Potential Energy Surfaces for Six Coupled 5 A ' States and Fourteen Coupled 3 A ' States of O + O 2 . The journal of physical chemistry. A (2024)
Jian-Ge Zhou, Yinan Shu, Yuchen Wang, Jerzy Leszczynski, Oleg V Prezhdo
Dissociation Time, Quantum Yield, and Dynamic Reaction Pathways in the Thermolysis of trans -3,4-Dimethyl-1,2-dioxetane. The journal of physical chemistry letters 15 (7) (2024)
Yinan Shu, Farideh Badichi Akher, Hua Guo, Donald G Truhlar
Parametrically Managed Activation Functions for Improved Global Potential Energy Surfaces for Six Coupled 5 A ' States and Fourteen Coupled 3 A ' States of O + O 2 . The journal of physical chemistry. A 128 (7) (2024)
Yinan Shu, Donald G Truhlar
Generalized Semiclassical Ehrenfest Method: A Route to Wave Function-Free Photochemistry and Nonadiabatic Dynamics with Only Potential Energies and Gradients. Journal of chemical theory and computation (2024)
Yinan Shu, Zhaohan Zhu, Siriluk Kanchanakungwankul, Donald G Truhlar
Small Representative Databases for Testing and Validating Density Functionals and Other Electronic Structure Methods. The journal of physical chemistry. A (2024)
Yinan Shu, Zoltan Varga, Aiswarya M Parameswaran, Donald G Truhlar
Fitting of Coupled Potential Energy Surfaces via Discovery of Companion Matrices by Machine Intelligence. Journal of chemical theory and computation (2024)
Jian-Ge Zhou, Yinan Shu, Yuchen Wang, Jerzy Leszczynski, Oleg V Prezhdo
Dissociation Time, Quantum Yield, and Dynamic Reaction Pathways in the Thermolysis of trans -3,4-Dimethyl-1,2-dioxetane. The journal of physical chemistry letters (2024)
Zihan Pengmei, Junyu Liu, Yinan Shu
Beyond MD17: the reactive xxMD dataset. Scientific data 11 (1) (2024)
Yinan Shu, Donald G Truhlar
Improved Local-Mode Zero-Point-Energy Conservation Scheme for Quasiclassical Trajectories. The journal of physical chemistry. A 128 (18) (2024)
Yinan Shu, Donald G Truhlar
Improved Local-Mode Zero-Point-Energy Conservation Scheme for Quasiclassical Trajectories. The journal of physical chemistry. A (2024)
Yinan Shu, Zhaohan Zhu, Siriluk Kanchanakungwankul, Donald G Truhlar
Small Representative Databases for Testing and Validating Density Functionals and Other Electronic Structure Methods. The journal of physical chemistry. A 128 (31) (2024)
Zihan Pengmei, Junyu Liu, Yinan Shu
Beyond MD17: the reactive xxMD dataset. Scientific data 11 (1) (2024)
Zihan Pengmei, Junyu Liu, Yinan Shu
Beyond MD17: the reactive xxMD dataset. Scientific data 11 (1) (2024)
Zihan Pengmei, Junyu Liu, Yinan Shu
Beyond MD17: the reactive xxMD dataset. Scientific data 11 (1) (2024)
Jian-Ge Zhou, Yinan Shu, Yuchen Wang, Jerzy Leszczynski, Oleg V Prezhdo
Dissociation Time, Quantum Yield, and Dynamic Reaction Pathways in the Thermolysis of trans -3,4-Dimethyl-1,2-dioxetane. The journal of physical chemistry letters 15 (7) (2024)
Zihan Pengmei, Junyu Liu, Yinan Shu
Beyond MD17: the reactive xxMD dataset. Scientific data 11 (1) (2024)
Yinan Shu, Linyao Zhang, Dihua Wu, Xiye Chen, Shaozeng Sun, Donald G Truhlar
New Gradient Correction Scheme for Electronically Nonadiabatic Dynamics Involving Multiple Spin States. Journal of chemical theory and computation (2023)
Yinan Shu, Donald G Truhlar
Decoherence and Its Role in Electronically Nonadiabatic Dynamics. Journal of chemical theory and computation (2023)
Yinan Shu, Donald G Truhlar
Decoherence and Its Role in Electronically Nonadiabatic Dynamics. Journal of chemical theory and computation (2023)
Yinan Shu, Zoltan Varga, Dayou Zhang, Donald G Truhlar
ChemPotPy : A Python Library for Analytic Representations of Potential Energy Surfaces and Diabatic Potential Energy Matrices. The journal of physical chemistry. A (2023)
Giovanni Li Manni, Ignacio Fdez Galván, Ali Alavi, Flavia Aleotti, Francesco Aquilante, Jochen Autschbach, Davide Avagliano, Alberto Baiardi, Jie J Bao, Stefano Battaglia, Letitia Birnoschi, Alejandro Blanco-González, Sergey I Bokarev, Ria Broer, Roberto Cacciari, Paul B Calio, Rebecca K Carlson, Rafael C Couto, Luis Cerdán, Liviu F Chibotaru, Nicholas F Chilton, Jonathan Richard Church, Irene Conti, Sonia Coriani, Juliana Cuéllar-Zuquin, Razan E Daoud, Nike Dattani, Piero Decleva, Coen de Graaf, Mickaël G Delcey, Luca De Vico, Werner Dobrautz, Sijia S Dong, Rulin Feng, Nicolas Ferré, Michael Filatov Gulak, Soumen Ghosh, Marco Garavelli, Leticia González, Yafu Guan, Meiyuan Guo, Matthew R Hennefarth, Matthew R Hermes, Chad E Hoyer, Miquel Huix-Rotllant, Vishal Kumar Jaiswal, Andy Kaiser, Danil S Kaliakin, Marjan Khamesian, Daniel S King, Vladislav Kochetov, Marek Krośnicki, Arpit Arun Kumaar, Ernst Dennis Larsson, Susi Lehtola, Marie-Bernadette Lepetit, Hans Lischka, Pablo López Ríos, Marcus Lundberg, Dongxia Ma, Sebastian Mai, Philipp Marquetand, Isabella C D Merritt, Francesco Montorsi, Maximilian Mörchen, Artur Nenov, Vu Ha Anh Nguyen, Yoshio Nishimoto, Meagan S Oakley, Massimo Olivucci, Markus Oppel, Daniele Padula, Riddhish Pandharkar, Quan Manh Phung, Felix Plasser, Gerardo Raggi, Elisa Rebolini, Markus Reiher, Ivan Rivalta, Daniel Roca-Sanjuán, Thies Romig, Arta Anushirwan Safari, Aitor Sánchez-Mansilla, Andrew M Sand, Igor Schapiro, Thais R Scott, Javier Segarra-Marti, Francesco Segatta, Dumitru-Claudiu Sergentu, Prachi Sharma, Ron Shepard, Yinan Shu, Jakob K Staab, Tjerk P Straatsma, Lasse Kragh Sørensen, Bruno Nunes Cabral Tenorio, Donald G Truhlar, Liviu Ungur, Morgane Vacher, Valera Veryazov, Torben Arne Voß, Oskar Weser, Dihua Wu, Xuchun Yang, David R Yarkony, Chen Zhou, J Patrick Zobel, Roland Lindh
The OpenMolcas Web : A Community-Driven Approach to Advancing Computational Chemistry. Journal of chemical theory and computation (2023)
Xiaorui Zhao, Yinan Shu, Linyao Zhang, Xuefei Xu, Donald G Truhlar
Direct Nonadiabatic Dynamics of Ammonia with Curvature-Driven Coherent Switching with Decay of Mixing and with Fewest Switches with Time Uncertainty: An Illustration of Population Leaking in Trajectory Surface Hopping Due to Frustrated Hops. Journal of chemical theory and computation (2023)
Yinan Shu, Donald G Truhlar
Decoherence and Its Role in Electronically Nonadiabatic Dynamics. Journal of chemical theory and computation (2023)
Farideh Badichi Akher, Yinan Shu, Zoltan Varga, Suman Bhaumik, Donald G Truhlar
Parametrically Managed Activation Function for Fitting a Neural Network Potential with Physical Behavior Enforced by a Low-Dimensional Potential. The journal of physical chemistry. A (2023)
Farideh Badichi Akher, Yinan Shu, Zoltan Varga, Donald G Truhlar
Semiclassical Multistate Dynamics for Six Coupled 5 A ' States of O + O 2 . Journal of chemical theory and computation (2023)
Yinan Shu, Linyao Zhang, Dihua Wu, Xiye Chen, Shaozeng Sun, Donald G Truhlar
New Gradient Correction Scheme for Electronically Nonadiabatic Dynamics Involving Multiple Spin States. Journal of chemical theory and computation 19 (9) (2023)
Yinan Shu, Linyao Zhang, Dihua Wu, Xiye Chen, Shaozeng Sun, Donald G Truhlar
New Gradient Correction Scheme for Electronically Nonadiabatic Dynamics Involving Multiple Spin States. Journal of chemical theory and computation (2023)
Yinan Shu, Linyao Zhang, Dihua Wu, Xiye Chen, Shaozeng Sun, Donald G Truhlar
New Gradient Correction Scheme for Electronically Nonadiabatic Dynamics Involving Multiple Spin States. Journal of chemical theory and computation (2023)
Xiaorui Zhao, Isabella C D Merritt, Ruiqing Lei, Yinan Shu, Denis Jacquemin, Linyao Zhang, Xuefei Xu, Morgane Vacher, Donald G Truhlar
Nonadiabatic Coupling in Trajectory Surface Hopping: Accurate Time Derivative Couplings by the Curvature-Driven Approximation. Journal of chemical theory and computation (2023)
Yinan Shu, Linyao Zhang, Dihua Wu, Xiye Chen, Shaozeng Sun, Donald G Truhlar
New Gradient Correction Scheme for Electronically Nonadiabatic Dynamics Involving Multiple Spin States. Journal of chemical theory and computation (2023)
Yinan Shu, Donald G Truhlar
Decoherence and Its Role in Electronically Nonadiabatic Dynamics. Journal of chemical theory and computation (2023)
Linyao Zhang, Yinan Shu, Chang Xing, Xiye Chen, Shaozeng Sun, Yudong Huang, Donald G Truhlar
Recommendation of Orbitals for G 0 W 0 Calculations on Molecules and Crystals. Journal of chemical theory and computation 18 (6) (2022)
Yinan Shu, Linyao Zhang, Xiye Chen, Shaozeng Sun, Yudong Huang, Donald G Truhlar
Nonadiabatic Dynamics Algorithms with Only Potential Energies and Gradients: Curvature-Driven Coherent Switching with Decay of Mixing and Curvature-Driven Trajectory Surface Hopping. Journal of chemical theory and computation 18 (3) (2022)
Yinan Shu, Zoltan Varga, Siriluk Kanchanakungwankul, Linyao Zhang, Donald G Truhlar
Diabatic States of Molecules. The journal of physical chemistry. A 126 (7) (2022)
Shanyu Han, Antonio G S de Oliveira-Filho, Yinan Shu, Donald G Truhlar, Hua Guo
Semiclassical Trajectory Studies of Reactive and Nonreactive Scattering of OH(A 2 Σ + ) by H 2 Based on an Improved Full-Dimensional Ab Initio Diabatic Potential Energy Matrix. Chemphyschem : a European journal of chemical physics and physical chemistry 23 (8) (2022)
Linyao Zhang, Yinan Shu, Suman Bhaumik, Xiye Chen, Shaozeng Sun, Yudong Huang, Donald G Truhlar
Nonadiabatic Dynamics of 1,3-Cyclohexadiene by Curvature-Driven Coherent Switching with Decay of Mixing. Journal of chemical theory and computation (2022)
Yinan Shu, Zoltan Varga, Antonio Gustavo Sampaio de Oliveira-Filho, Donald G Truhlar
Permutationally Restrained Diabatization by Machine Intelligence. Journal of chemical theory and computation 17 (2) (2021)
Yinan Shu, Donald G Truhlar
Diabatization by Machine Intelligence. Journal of chemical theory and computation 16 (10) (2020)
Yinan Shu, Donald G Truhlar
Relationships between Orbital Energies, Optical and Fundamental Gaps, and Exciton Shifts in Approximate Density Functional Theory and Quasiparticle Theory. Journal of chemical theory and computation 16 (7) (2020)
Yinan Shu, Linyao Zhang, Shaozeng Sun, Donald G Truhlar
Time-Derivative Couplings for Self-Consistent Electronically Nonadiabatic Dynamics. Journal of chemical theory and computation 16 (7) (2020)
Yinan Shu, Linyao Zhang, Zoltan Varga, Kelsey A Parker, Siriluk Kanchanakungwankul, Shaozeng Sun, Donald G Truhlar
Conservation of Angular Momentum in Direct Nonadiabatic Dynamics. The journal of physical chemistry letters 11 (3) (2020)
Michael P Esch, Yinan Shu, Benjamin G Levine
A Conical Intersection Perspective on the Low Nonradiative Recombination Rate in Lead Halide Perovskites. The journal of physical chemistry. A 123 (13) (2019)
Yinan Shu, Joanna Kryven, Antonio Gustavo Sampaio de Oliveira-Filho, Linyao Zhang, Guo-Liang Song, Shaohong L Li, Rubén Meana-Pañeda, Bina Fu, Joel M Bowman, Donald G Truhlar
Direct diabatization and analytic representation of coupled potential energy surfaces and couplings for the reactive quenching of the excited 2Σ+ state of OH by molecular hydrogen. The Journal of chemical physics 151 (10) (2019)
Yinan Shu, Donald G Truhlar
Doubly Excited Character or Static Correlation of the Reference State in the Controversial 21Ag State of trans-Butadiene? Journal of the American Chemical Society 139 (39) (2017)
Yinan Shu, Kelsey A Parker, Donald G Truhlar
Dual-Functional Tamm-Dancoff Approximation with Self-Interaction-Free Orbitals: Vertical Excitation Energies and Potential Energy Surfaces near an Intersection Seam. The journal of physical chemistry. A 121 (51) (2017)
Yinan Shu, B Scott Fales, Wei-Tao Peng, Benjamin G Levine
Understanding Nonradiative Recombination through Defect-Induced Conical Intersections. The journal of physical chemistry letters 8 (17) (2017)
Wei-Tao Peng, B Scott Fales, Yinan Shu, Benjamin G Levine
Dynamics of recombination via conical intersection in a semiconductor nanocrystal. Chemical science 9 (3) (2017)
Yinan Shu, Kelsey A Parker, Donald G Truhlar
Dual-Functional Tamm-Dancoff Approximation: A Convenient Density Functional Method that Correctly Describes S1/S0 Conical Intersections. The journal of physical chemistry letters 8 (10) (2017)

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Publication Activity (10 Years)

Top Topics

Top Venues

Yinan Shu