Time-Dependent Density Functional Theory
portes grátis
Time-Dependent Density Functional Theory
Nonadiabatic Molecular Dynamics
Zhu, Chaoyuan
Jenny Stanford Publishing
12/2022
504
Dura
Inglês
9789814968423
15 a 20 dias
1120
Descrição não disponível.
1. Intersystem Crossing Reaction for Fluorescent 10-Methyl-9(10H)-Acridone via Dioxetanone Intermediates: On-the-Fly Nonadiabatic ONIOM Molecular Dynamics with Particle Mesh Ewald Method and Thermodynamics Simulations 2. On-the-Fly Excited-State Molecular Dynamics Study Based on Spin-Flip Time-Dependent Density Functional Theory Approach: Photo-Branching Reaction of Stilbene and Stilbene Derivatives 3. Nonadiabatic Dynamics Simulations on the Excited States of Carbon-Related Materials with Time-Dependent Density Functional Theory 4. Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory as a Method of Choice for Nonadiabatic Molecular Dynamics 5. Conformationally Controlled Photochemistry Studied by Trajectory Surface Hopping 6. Generalized Trajectory-Based Surface-Hopping Nonadiabatic Dynamics with Time-Dependent Density Functional Theory: Methodologies and Applications 7. Multistate Nonadiabatic Molecular Dynamics: The Role of Conical Intersection between the Excited States 8. Excited Carrier Dynamics in Condensed Matter Systems Investigated by ab initio Nonadiabatic Molecular Dynamics 9. Time-Dependent Density Matrix Renormalization Group for Quantum Chemistry 10. Spin-Flip TDDFT for Photochemistry 11. Phase Space Mapping Theory for Nonadiabatic Quantum Molecular Dynamics 12. Global Switch Trajectory Surface Hopping Dynamics in the Framework of Time-Dependent Density Functional Theory
Este título pertence ao(s) assunto(s) indicados(s). Para ver outros títulos clique no assunto desejado.
Time - Dependent DFT;Non-adiabatic Coupling;Nonadiabatic Coupling;American Chemical Society;Replica Exchange Molecular Dynamics Simulation;Pe;Conical Intersections;CASSCF Method;CT State;Nonadiabatic Dynamics;Surface Hopping;CASSCF Calculation;Excited State Decays;TDDFT Method;Excited State Potential Energy Surface;OSS;Branching Ratio;Dihedral Angle;Adiabatic Pe;Intersystem Crossings;Excited State Dynamics;FC Region;Energy Profile;Spin Boson Model;MPS
1. Intersystem Crossing Reaction for Fluorescent 10-Methyl-9(10H)-Acridone via Dioxetanone Intermediates: On-the-Fly Nonadiabatic ONIOM Molecular Dynamics with Particle Mesh Ewald Method and Thermodynamics Simulations 2. On-the-Fly Excited-State Molecular Dynamics Study Based on Spin-Flip Time-Dependent Density Functional Theory Approach: Photo-Branching Reaction of Stilbene and Stilbene Derivatives 3. Nonadiabatic Dynamics Simulations on the Excited States of Carbon-Related Materials with Time-Dependent Density Functional Theory 4. Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory as a Method of Choice for Nonadiabatic Molecular Dynamics 5. Conformationally Controlled Photochemistry Studied by Trajectory Surface Hopping 6. Generalized Trajectory-Based Surface-Hopping Nonadiabatic Dynamics with Time-Dependent Density Functional Theory: Methodologies and Applications 7. Multistate Nonadiabatic Molecular Dynamics: The Role of Conical Intersection between the Excited States 8. Excited Carrier Dynamics in Condensed Matter Systems Investigated by ab initio Nonadiabatic Molecular Dynamics 9. Time-Dependent Density Matrix Renormalization Group for Quantum Chemistry 10. Spin-Flip TDDFT for Photochemistry 11. Phase Space Mapping Theory for Nonadiabatic Quantum Molecular Dynamics 12. Global Switch Trajectory Surface Hopping Dynamics in the Framework of Time-Dependent Density Functional Theory
Este título pertence ao(s) assunto(s) indicados(s). Para ver outros títulos clique no assunto desejado.
Time - Dependent DFT;Non-adiabatic Coupling;Nonadiabatic Coupling;American Chemical Society;Replica Exchange Molecular Dynamics Simulation;Pe;Conical Intersections;CASSCF Method;CT State;Nonadiabatic Dynamics;Surface Hopping;CASSCF Calculation;Excited State Decays;TDDFT Method;Excited State Potential Energy Surface;OSS;Branching Ratio;Dihedral Angle;Adiabatic Pe;Intersystem Crossings;Excited State Dynamics;FC Region;Energy Profile;Spin Boson Model;MPS
