Kirtman, Bernard

Frontiers of Quantum Chemistry

Kirtman, Bernard - Frontiers of Quantum Chemistry, ebook


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ISBN: 9789811056512
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Table of contents

1. Rigorous and Empirical Approaches to Correlated Single-Particle Theories

Johannes T. Margraf, Rodney J. Bartlett

2. Circular Dichroism Spectroscopy with the SAC-CI Methodology: A ChiraSac Study
Tomoo Miyahara, Hiroshi Nakatsuji

3. Frontiers of Coupled Cluster Chiroptical Response Theory
T. Daniel Crawford

4. Response Theory and Molecular Properties
Shane M. Parker, Filipp Furche

5. Response Properties of Periodic Materials Subjected to External Electric and Magnetic Fields
Bernard Kirtman, Lorenzo Maschio, Michel Rérat, Michael Springborg

6. Quantum Chemical Methods for Predicting and Interpreting Second-Order Nonlinear Optical Properties: From Small to Extended π-Conjugated Molecules
Benoît Champagne, Pierre Beaujean, Marc Wergifosse, Marcelo Hidalgo Cardenuto, Vincent Liégeois, Frédéric Castet

7. Embedding Methods in Quantum Chemistry
Albrecht Goez, Johannes Neugebauer

8. Calculation of Vibrational Spectra of Large Molecules from Their Fragments
Shigeki Yamamoto, Petr Bouř

9. Describing Molecules in Motion by Quantum Many-Body Methods
Ove Christiansen

10. Relativistic Time-Dependent Density Functional Theory for Molecular Properties
Muneaki Kamiya, Takahito Nakajima

11. Warming Up Density Functional Theory
Justin C. Smith, Francisca Sagredo, Kieron Burke

12. Quantum Chemistry at the High Pressures: The eXtreme Pressure Polarizable Continuum Model (XP-PCM)
Roberto Cammi

13. Transition States of Spin-State Crossing Reactions from Organometallics to Biomolecular Excited States
Naoki Nakatani, Akira Nakayama, Jun-ya Hasegawa

14. Electron Communications and Chemical Bonds
Roman F. Nalewajski

15. Molecular Dynamics Simulations of Vibrational Spectra of Hydrogen-Bonded Systems
Mateusz Z. Brela, Marek Boczar, Łukasz Boda, Marek J. Wójcik

16. Nuclear Quantum Effect and H/D Isotope Effect on Hydrogen-Bonded Systems with Path Integral Simulation
Kimichi Suzuki, Yukio Kawashima, Masanori Tachikawa

17. Vibrational Linear and Nonlinear Optical Properties: Theory, Methods, and Application
Heribert Reis, David Lauvergnat, Josep M. Luis, Robert Zaleśny

18. Ab Initio Molecular Dynamics Study on Photoisomerization Reactions: Applications to Azobenzene and Stilbene
Tetsuya Taketsugu, Yu Harabuchi

19. Density Functional Theoretical Studies on Chemical Enhancement of Surface-Enhanced Raman Spectroscopy in Electrochemical Interfaces
Ran Pang, De-Yin Wu, Zhong-Qun Tian

20. Advances in Anharmonic Methods and Their Applications to Vibrational Spectroscopies
Krzysztof B. Beć, Justyna Grabska, Yukihiro Ozaki

Keywords: Chemistry, Physical Chemistry, Theoretical and Computational Chemistry, Condensed Matter Physics, Computer Appl. in Life Sciences

Publication year
Natural Sciences
Printed ISBN

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