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Frontiers of Quantum Chemistry

Frontiers of Quantum Chemistry

by Marek J. WójcikHiroshi Nakatsuji Bernard Kirtman and others
Paperback
Publication Date: 25/12/2018

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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.
ISBN:
9789811354533
9789811354533
Category:
Condensed matter physics (liquid state & solid state physics)
Format:
Paperback
Publication Date:
25-12-2018
Language:
English
Publisher:
Springer
Country of origin:
United States
Dimensions (mm):
235x155mm
Weight:
0.79kg

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