000			04792cam a2200517Mu 4500
001			9781003319214
003			FlBoTFG
005			20251030122236.0
006			m o d
007			cr cnu---unuuu
008			221203s2022 xx o ||| 0 eng d
040			_aOCoLC-P _beng _cOCoLC-P
020			_a9781000647082
020			_a1000647080
020			_a9781000647075 _q(electronic bk.)
020			_a1000647072 _q(electronic bk.)
020			_a9781003319214 _q(electronic bk.)
020			_a1003319211 _q(electronic bk.)
020			_z9814968420
020			_z9789814968423
024	7		_a10.1201/9781003319214 _2doi
035			_a(OCoLC)1352969161
035			_a(OCoLC-P)1352969161
050		4	_aQD462
072		7	_aSCI _x013070 _2bisacsh
072		7	_aPNRP _2bicssc
245	0	0	_aTime-Dependent Density Functional Theory _h[electronic resource] : _bNonadiabatic Molecular Dynamics.
260			_aMilton : _bJenny Stanford Publishing, _c2022.
300			_a1 online resource (520 p.)
500			_aDescription based upon print version of record.
505	0		_aCover -- Half Title -- Title Page -- Copyright Page -- Table of Contents -- Preface -- Chapter 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 -- 1.1: Introduction -- 1.2: Methodology -- 1.2.1: Electrostatic Potential from Quantum Mechanics -- 1.2.2: System Setup -- 1.2.3: Equilibration -- 1.2.4: ONIOM Potential Energies with Particle Mesh Ewald Method (PME-ONIOM) under a Periodic Boundary Condition
505	8		_a1.2.5: Spin-Orbit Coupling Calculation -- 1.2.6: Transition Probability for Intersystem Crossing -- 1.2.7: A Global Switching Algorithm -- 1.2.8: On-the-Fly PME-ONIOM Molecular Dynamics -- 1.3: Results and Discussion -- 1.3.1: Temperature Replica Exchange Molecular Dynamics Simulations -- 1.3.2: Electronic Structure Calculation with Electrostatic Embedding -- 1.3.3: On-the-Fly PME-ONIOM Molecular Dynamics -- 1.4: Summary
505	8		_a2.3.3: Excited-State MD Simulations on Photo-Branching Reactions for SB, dmSB, and mSB -- 2.4: Concluding Remarks -- Chapter 3: Nonadiabatic Dynamics Simulations on the Excited States of Carbon-Related Materials with Time-Dependent Density Functional Theory -- 3.1: Introduction -- 3.1.1: Graphene-Based Luminescent Nanomaterials -- 3.1.2: Graphitic Carbon Nitride Photocatalyst -- 3.1.3: Applications of Excited-State Dynamics Simulations -- 3.2: Ground-State Structures and Absorption -- 3.3: Nonadiabatic Excited-State Simulations
505	8		_a3.4: Confirmation by Higher-Level Theoretical Method-Complete Active Space Self-Consistent Field -- 3.5: Summary -- Chapter 4: Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory as a Method of Choice for Nonadiabatic Molecular Dynamics -- 4.1: Introduction -- 4.2: Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory -- 4.2.1: Eliminating Spin-Contamination of SF-TDDFT -- 4.2.2: Combining Response States from Individual References -- 4.3: Performance Analysis of MRSF-TDDFT -- 4.3.1: Doubly Excited Configurations -- 4.3.2: Nonadiabatic Coupling Matrix Elements
500			_a4.3.3: Conical Intersections between S1 and S0 States (CI1/0)
520			_aIn recent decades, time-dependent density functional theory has been developed for computing excited-state properties of large-scale systems to high accuracy in biomolecules and nanomaterials, especially for ab initio nonadiabatic molecular dynamic simulations. It is therefore regarded as a most unique efficient method to do accurate simulation for large complex systems. This book compiles and details cutting-edge research in quantum chemistry and chemical physics from interdisciplinary groups from Japan, China, South Korea, the United States, Hong Kong, and Taiwan. These groups are developing excited-state dynamics methods involving conical intersections and intersystem crossings for large complex systems. Edited by Chaoyuan Zhu, a prominent chemical physics researcher, this book will appeal to anyone involved in molecular dynamics and spectroscopy, photochemistry, biochemistry, and materials chemistry research.
588			_aOCLC-licensed vendor bibliographic record.
650		0	_aQuantum chemistry. _964531
650		0	_aTime-dependent density functional theory. _993583
700	1		_aZhu, Chaoyuan, _eeditor. _981887
856	4	0	_3Taylor & Francis _uhttps://www.taylorfrancis.com/books/9781003319214
856	4	2	_3OCLC metadata license agreement _uhttp://www.oclc.org/content/dam/oclc/forms/terms/vbrl-201703.pdf
942			_cE-Books
999			_c67581 _d67581