Frontiers of Quantum Chemistry
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...
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| Format: | Electronic eBook |
|---|---|
| Language: | English |
| Published: |
Singapore :
Springer Singapore ,
2018.
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| Edition: | 1st ed. 2018. |
| Subjects: | |
| ISBN: | 9789811056512 |
| Online Access: |
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Table of 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.