The Application of Quantum Mechanics in Reactivity of Molecules (Record no. 66065)

MARC details
000 -LEADER
fixed length control field 03504naaaa2200877uu 4500
001 - CONTROL NUMBER
control field https://directory.doabooks.org/handle/20.500.12854/68504
005 - DATE AND TIME OF LATEST TRANSACTION
control field 20220220044902.0
020 ## - INTERNATIONAL STANDARD BOOK NUMBER
International Standard Book Number books978-3-0365-0659-3
020 ## - INTERNATIONAL STANDARD BOOK NUMBER
International Standard Book Number 9783036506586
020 ## - INTERNATIONAL STANDARD BOOK NUMBER
International Standard Book Number 9783036506593
024 7# - OTHER STANDARD IDENTIFIER
Standard number or code 10.3390/books978-3-0365-0659-3
Terms of availability doi
041 0# - LANGUAGE CODE
Language code of text/sound track or separate title English
042 ## - AUTHENTICATION CODE
Authentication code dc
072 #7 - SUBJECT CATEGORY CODE
Subject category code GP
Source bicssc
100 1# - MAIN ENTRY--PERSONAL NAME
Personal name Sousa, Sérgio F.
Relationship edt
245 10 - TITLE STATEMENT
Title The Application of Quantum Mechanics in Reactivity of Molecules
260 ## - PUBLICATION, DISTRIBUTION, ETC.
Place of publication, distribution, etc. Basel, Switzerland
Name of publisher, distributor, etc. MDPI - Multidisciplinary Digital Publishing Institute
Date of publication, distribution, etc. 2021
300 ## - PHYSICAL DESCRIPTION
Extent 1 electronic resource (182 p.)
506 0# - RESTRICTIONS ON ACCESS NOTE
Terms governing access Open Access
Source of term star
Standardized terminology for access restriction Unrestricted online access
520 ## - SUMMARY, ETC.
Summary, etc. Over recent decades, the increase in computational resources, coupled with the popularity of competitive quantum mechanics alternatives (particularly DFT), has promoted the widespread penetration of quantum mechanics calculations into a variety of fields targeting the reactivity of molecules. This book presents a selection of original research papers and review articles illustrating diverse applications of quantum mechanics in the study of problems involving molecules and their reactivity.
540 ## - TERMS GOVERNING USE AND REPRODUCTION NOTE
Terms governing use and reproduction Creative Commons
Use and reproduction rights https://creativecommons.org/licenses/by/4.0/
Source of term cc
-- https://creativecommons.org/licenses/by/4.0/
546 ## - LANGUAGE NOTE
Language note English
650 #7 - SUBJECT ADDED ENTRY--TOPICAL TERM
Topical term or geographic name entry element Research & information: general
Source of heading or term bicssc
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Uncontrolled term Pyrophosphate
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Uncontrolled term electronic structure
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Uncontrolled term mechanical properties
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Uncontrolled term optical properties
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Uncontrolled term first-principles calculations
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Uncontrolled term chemical reactivity theory
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Uncontrolled term HSAB principle
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Uncontrolled term information theory
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Uncontrolled term quantum mechanics
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Uncontrolled term regional complementarity rule
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Uncontrolled term virial theorem
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Uncontrolled term free radical scavengers
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Uncontrolled term antioxidants
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Uncontrolled term fluoxetine
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Uncontrolled term depressive disorder
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Uncontrolled term major
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Uncontrolled term oxidative stress
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Uncontrolled term DFT calculations
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Uncontrolled term reactive oxygen species
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Uncontrolled term porphyrins, density functional theory
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Uncontrolled term DFT
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Uncontrolled term surfaces
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Uncontrolled term self-assembly
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Uncontrolled term scanning tunneling microscopy
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Uncontrolled term nanostructures
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Uncontrolled term condensed phase
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Uncontrolled term [NiFeSe] hydrogenase
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Uncontrolled term quantum mechanics (QM)/molecular mechanics (MM), geometry optimizations
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Uncontrolled term vibrational frequency analyses
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Uncontrolled term Fourier transform infrared (FTIR) frequencies
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Uncontrolled term Quercetin molecule
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Uncontrolled term conformational mobility
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Uncontrolled term hydroxyl group
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Uncontrolled term transition state
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Uncontrolled term concerted rotation of the hydroxyl groups
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Uncontrolled term quantum-chemical calculations
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Uncontrolled term quantum technology
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Uncontrolled term chemical kinetics
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Uncontrolled term RRKM theory
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Uncontrolled term master equation
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Uncontrolled term coordination complexes
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Uncontrolled term donor–acceptor systems
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Uncontrolled term partial electronic flows
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Uncontrolled term phase–current relations
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Uncontrolled term subsystem phases
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Uncontrolled term n/a
700 1# - ADDED ENTRY--PERSONAL NAME
Personal name Sousa, Sérgio F.
Relationship oth
856 40 - ELECTRONIC LOCATION AND ACCESS
Host name www.oapen.org
Uniform Resource Identifier <a href="https://mdpi.com/books/pdfview/book/3524">https://mdpi.com/books/pdfview/book/3524</a>
Access status 0
Public note DOAB: download the publication
856 40 - ELECTRONIC LOCATION AND ACCESS
Host name www.oapen.org
Uniform Resource Identifier <a href="https://directory.doabooks.org/handle/20.500.12854/68504">https://directory.doabooks.org/handle/20.500.12854/68504</a>
Access status 0
Public note DOAB: description of the publication

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