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Frontiers of quantum chemistry

Author: Marek J Wójcik; Hiroshi Nakatsuji; Bernard Kirtman; Y Ozaki
Publisher: Singapore : Springer, 2018.
Edition/Format:   eBook : Document : EnglishView all editions and formats
Summary:
The purpose of this book is to convey to the worldwide scientific community the rapid and enthusiastic progress of state-of-the-art quantum chemistry. Quantum chemistry continues to grow with remarkable success particularly due to rapid progress in supercomputers. The usefulness of quantum chemistry is almost limitless. Its application covers not only physical chemistry but also organic and inorganic chemistry,  Read more...
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Genre/Form: Electronic books
Additional Physical Format: Printed edition:
Material Type: Document, Internet resource
Document Type: Internet Resource, Computer File
All Authors / Contributors: Marek J Wójcik; Hiroshi Nakatsuji; Bernard Kirtman; Y Ozaki
ISBN: 9789811056512 981105651X
OCLC Number: 1012111416
Description: 1 online resource (viii, 512 pages) : illustrations (some color)
Contents: Rigorous and Empirical Approaches to Correlated Single Particle Theories --
Circular Dichroism Spectroscopy with the SAC-CI Methodology: A ChiraSac Study --
Frontiers of Coupled Cluster Chiroptical Response Theory --
Response Theory and Molecular Properties --
Response Properties of Periodic Materials Subjected to External Electric and Magnetic Fields --
Quantum Chemical Methods for Predicting and Interpreting Second-Order Nonlinear Optical Properties: from Small to Extended p-conjugated Molecules --
Embedding Methods in Quantum Chemistry --
Calculation of Vibrational Spectra of Large Molecules from their Fragments --
Describing Molecules in Motion by Quantum Many-Body Methods --
Relativistic Time-Dependent Density-Functional Theory for Molecular Properties --
Warming Up Density Functional Theory --
Toward a Quantum Chemical Description of Molecular Properties and Chemical Reactions at Extreme Condition of Pressure --
Transition States of Spin-Crossing Reactions from Organometallics to Biomolecular Excited States --
Electron Communications and Chemical Bonds --
Molecular Dynamics Simulations of Vibrational Spectra of Hydrogen-Bonded Systems --
Nuclear Quantum Effect and H/D Isotope Effect on Hydrogen-Bonded Systems with Path Integral Simulation --
Vibrational Linear and Nonlinear Optical Properties: Theory, Methods and Application --
Ab Initio Molecular Dynamics Study on Photoisomerization Reactions: Applications to Azobenzene and Stilbene --
Density Functional Theoretical Studies on Chemical Enhancement of Surface-Enhanced Raman Spectroscopy in Electrochemical Interfaces --
Quantum Chemistry Studies of Overtones and Combinations.
Responsibility: Marek J. Wójcik, Hiroshi Nakatsuji, Bernard Kirtman, Yukihiro Ozaki, editors.

Abstract:

The purpose of this book is to convey to the worldwide scientific community the rapid and enthusiastic progress of state-of-the-art quantum chemistry.  Read more...

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