Time-Dependent Density Functional Theory (Record no. 67581)
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| fixed length control field | 04792cam a2200517Mu 4500 |
| 001 - CONTROL NUMBER | |
| control field | 9781003319214 |
| 003 - CONTROL NUMBER IDENTIFIER | |
| control field | FlBoTFG |
| 005 - DATE AND TIME OF LATEST TRANSACTION | |
| control field | 20251030122236.0 |
| 006 - FIXED-LENGTH DATA ELEMENTS--ADDITIONAL MATERIAL CHARACTERISTICS | |
| fixed length control field | m o d |
| 007 - PHYSICAL DESCRIPTION FIXED FIELD--GENERAL INFORMATION | |
| fixed length control field | cr cnu---unuuu |
| 008 - FIXED-LENGTH DATA ELEMENTS--GENERAL INFORMATION | |
| fixed length control field | 221203s2022 xx o ||| 0 eng d |
| 040 ## - CATALOGING SOURCE | |
| Original cataloging agency | OCoLC-P |
| Language of cataloging | eng |
| Transcribing agency | OCoLC-P |
| 020 ## - INTERNATIONAL STANDARD BOOK NUMBER | |
| International Standard Book Number | 9781000647082 |
| 020 ## - INTERNATIONAL STANDARD BOOK NUMBER | |
| International Standard Book Number | 1000647080 |
| 020 ## - INTERNATIONAL STANDARD BOOK NUMBER | |
| International Standard Book Number | 9781000647075 |
| Qualifying information | (electronic bk.) |
| 020 ## - INTERNATIONAL STANDARD BOOK NUMBER | |
| International Standard Book Number | 1000647072 |
| Qualifying information | (electronic bk.) |
| 020 ## - INTERNATIONAL STANDARD BOOK NUMBER | |
| International Standard Book Number | 9781003319214 |
| Qualifying information | (electronic bk.) |
| 020 ## - INTERNATIONAL STANDARD BOOK NUMBER | |
| International Standard Book Number | 1003319211 |
| Qualifying information | (electronic bk.) |
| 020 ## - INTERNATIONAL STANDARD BOOK NUMBER | |
| Canceled/invalid ISBN | 9814968420 |
| 020 ## - INTERNATIONAL STANDARD BOOK NUMBER | |
| Canceled/invalid ISBN | 9789814968423 |
| 024 7# - OTHER STANDARD IDENTIFIER | |
| Standard number or code | 10.1201/9781003319214 |
| Source of number or code | doi |
| 035 ## - SYSTEM CONTROL NUMBER | |
| System control number | (OCoLC)1352969161 |
| 035 ## - SYSTEM CONTROL NUMBER | |
| System control number | (OCoLC-P)1352969161 |
| 050 #4 - LIBRARY OF CONGRESS CALL NUMBER | |
| Classification number | QD462 |
| 072 #7 - SUBJECT CATEGORY CODE | |
| Subject category code | SCI |
| Subject category code subdivision | 013070 |
| Source | bisacsh |
| 072 #7 - SUBJECT CATEGORY CODE | |
| Subject category code | PNRP |
| Source | bicssc |
| 245 00 - TITLE STATEMENT | |
| Title | Time-Dependent Density Functional Theory |
| Medium | [electronic resource] : |
| Remainder of title | Nonadiabatic Molecular Dynamics. |
| 260 ## - Date publicare | |
| Place of publication, distribution, etc. | Milton : |
| Name of publisher, distributor, etc. | Jenny Stanford Publishing, |
| Date of publication, distribution, etc. | 2022. |
| 300 ## - PHYSICAL DESCRIPTION | |
| Extent | 1 online resource (520 p.) |
| 500 ## - GENERAL NOTE | |
| General note | Description based upon print version of record. |
| 505 0# - FORMATTED CONTENTS NOTE | |
| Formatted contents note | Cover -- 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# - FORMATTED CONTENTS NOTE | |
| Formatted contents note | 1.2.5: 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# - FORMATTED CONTENTS NOTE | |
| Formatted contents note | 2.3.3: 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# - FORMATTED CONTENTS NOTE | |
| Formatted contents note | 3.4: 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 ## - GENERAL NOTE | |
| General note | 4.3.3: Conical Intersections between S1 and S0 States (CI1/0) |
| 520 ## - SUMMARY, ETC. | |
| Summary, etc. | In 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 ## - SOURCE OF DESCRIPTION NOTE | |
| Source of description note | OCLC-licensed vendor bibliographic record. |
| 650 #0 - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical term or geographic name as entry element | |
| 9 (RLIN) | 64531 |
| 650 #0 - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical term or geographic name as entry element | |
| 9 (RLIN) | 93583 |
| 700 1# - ADDED ENTRY--PERSONAL NAME | |
| Personal name | Zhu, Chaoyuan, |
| Relator term | editor. |
| 9 (RLIN) | 81887 |
| 856 40 - ELECTRONIC LOCATION AND ACCESS | |
| Materials specified | Taylor & Francis |
| Uniform Resource Identifier | <a href="https://www.taylorfrancis.com/books/9781003319214">https://www.taylorfrancis.com/books/9781003319214</a> |
| 856 42 - ELECTRONIC LOCATION AND ACCESS | |
| Materials specified | OCLC metadata license agreement |
| Uniform Resource Identifier | <a href="http://www.oclc.org/content/dam/oclc/forms/terms/vbrl-201703.pdf">http://www.oclc.org/content/dam/oclc/forms/terms/vbrl-201703.pdf</a> |
| 942 ## - ADDED ENTRY ELEMENTS (KOHA) | |
| Koha item type | |
No items available.