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Frontiers of quantum chemistry

Wojcik, Marek J.

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Frontiers of quantum chemistry

紀錄類型:	書目-電子資源 : Monograph/item
正題名/作者:	Frontiers of quantum chemistry/ edited by Marek J. Wojcik ... [et al.].
其他作者:	Wojcik, Marek J.
出版者:	Singapore :Springer Singapore : : 2018.,
面頁冊數:	viii, 512 p. :ill. (some col.), digital ;24 cm.
內容註:	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.
Contained By:	Springer eBooks
標題:	Quantum chemistry. -
電子資源:	http://dx.doi.org/10.1007/978-981-10-5651-2
ISBN:	9789811056512

Frontiers of quantum chemistry
Frontiers of quantum chemistry[electronic resource] /edited by Marek J. Wojcik ... [et al.]. - Singapore :Springer Singapore :2018. - viii, 512 p. :ill. (some col.), digital ;24 cm.

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.

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, physics, and life sciences. This book deals with all of these topics. Frontiers of Quantum Chemistry is closely related to the symposium of the same name held at Kwansei Gakuin University at Nishinomiya, Japan, in November 2015. The book's contributors, however, include not only invited speakers at the symposium but also many other distinguished scientists from wide areas of quantum chemistry around the world.

ISBN: 9789811056512

Standard No.: 10.1007/978-981-10-5651-2doiSubjects--Topical Terms:

519235
Quantum chemistry.

LC Class. No.: QD462

Dewey Class. No.: 541.28

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520 $a 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, physics, and life sciences. This book deals with all of these topics. Frontiers of Quantum Chemistry is closely related to the symposium of the same name held at Kwansei Gakuin University at Nishinomiya, Japan, in November 2015. The book's contributors, however, include not only invited speakers at the symposium but also many other distinguished scientists from wide areas of quantum chemistry around the world.
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