Frontiers of Quantum Chemistry

• Συγγραφή απο Οργανισμό/Αρχή: SpringerLink (Online service)
• Άλλοι συγγραφείς: Wójcik, Marek J. (Επιμελητής έκδοσης, http://id.loc.gov/vocabulary/relators/edt), Nakatsuji, Hiroshi (Επιμελητής έκδοσης, http://id.loc.gov/vocabulary/relators/edt), Kirtman, Bernard (Επιμελητής έκδοσης, http://id.loc.gov/vocabulary/relators/edt), Ozaki, Yukihiro (Επιμελητής έκδοσης, http://id.loc.gov/vocabulary/relators/edt)
• Μορφή: Ηλεκτρονική πηγή Ηλ. βιβλίο
• Γλώσσα: English
• Έκδοση: Singapore : Springer Singapore : Imprint: Springer, 2018.
• Έκδοση: 1st ed. 2018.
• Θέματα: Physical chemistry.; Chemistry, Physical and theoretical.; Condensed matter.; Bioinformatics .; Computational biology .; Physical Chemistry.; Theoretical and Computational Chemistry.; Condensed Matter Physics.; Computer Appl. in Life Sciences.

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...

Πίνακας περιεχομένων:

• 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.