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Titlebook: Next Generation Quantum Theory of Atoms in Molecules; From Stereochemistry Samantha Jenkins,Steven Robert Kirk Book 2023 The Editor(s) (if

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發(fā)表于 2025-3-21 17:59:24 | 只看該作者 |倒序?yàn)g覽 |閱讀模式
書目名稱Next Generation Quantum Theory of Atoms in Molecules
副標(biāo)題From Stereochemistry
編輯Samantha Jenkins,Steven Robert Kirk
視頻videohttp://file.papertrans.cn/667/666219/666219.mp4
概述Brings readers up to speed with developments of scalar topological QTAIM.Describes the current use of NG-QTAIM.Provides a physics inspired interpretation of QTAIM
叢書名稱Lecture Notes in Chemistry
圖書封面Titlebook: Next Generation Quantum Theory of Atoms in Molecules; From Stereochemistry Samantha Jenkins,Steven Robert Kirk Book 2023 The Editor(s) (if
描述.This book begins by providing a simplified version of the computational quantum chemistry sufficient to calculate the wavefunctions that are the basic input of NG-QTAIM. Enough basic (scalar) QTAIM theory is provided to understand the later chapters. In addition, our developments of scalar QTAIM are presented and activities at various levels of difficulty are provided for the readership to facilitate understanding. ..?..The topological origins of Quantum Theory of Atoms in Molecules (QTAIM) before explaining the highlights and consequences of the developments of Next-Generation QTAIM (NG-QTAIM) that is a 3-D vector-based realization of QTAIM. The book compiles all developments and extensions of Next-Generation QTAIM in one place for easy reference for those engaged in theoretical/computational chemistry. Essential insights into molecular switch functioning not available from the energy barrier or any scalar measures are presented along with a new measure toassess the efficiency of rotary molecular motors. The book also discusses how the treatment of external forces such as electric fields and laser irradiation is included in NG-QTAIM. This book benefits theoretical/computational c
出版日期Book 2023
關(guān)鍵詞Quantum Theory of Atoms in Molecules (QTAIM); Next Generation QTAIM; Chemical Bonding; Isotopomers; Ster
版次1
doihttps://doi.org/10.1007/978-981-99-0329-0
isbn_softcover978-981-99-0331-3
isbn_ebook978-981-99-0329-0Series ISSN 0342-4901 Series E-ISSN 2192-6603
issn_series 0342-4901
copyrightThe Editor(s) (if applicable) and The Author(s), under exclusive license to Springer Nature Singapor
The information of publication is updating

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Exploring the Topological Origins of QTAIM,imitations of the use within scalar QTAIM. We created a real-space understanding of bond metallicity for use with molecules, clusters and solids that is particularly useful for strained and unusual bonding environments.
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,The Stress Tensor σ(r) and Ehrenfest Force F(r),ork set . was constructed to be applicable for use with the stress tensor .(.) and Ehrenfest Force .(.). In Sect. . we outline the basics of the stress tensor .(.), explaining its relationship to the Hessian of .(.) partitioning and construction of the stress tensor bond-path framework set .. In Sec
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Samantha Jenkins,Steven Robert Kirk,Dulin Yin) for analyzing biologically relevant materials and molecules. G-SIMS is an easy-to-use method that considerably simplifies complex static secondary ion mass spectrometry (SSIMS) spectra into spectra with only those ions that are highly characteristic of the surface. G-SIMS provides information abou
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