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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Detaylı Bibliyografya
Müşterek Yazar: SpringerLink (Online service)
Diğer Yazarlar: Wójcik, Marek J. (Editör), Nakatsuji, Hiroshi (Editör), Kirtman, Bernard (Editör), Ozaki, Yukihiro (Editör)
Materyal Türü: e-Kitap
Dil:İngilizce
Baskı/Yayın Bilgisi: Singapore : Springer Nature Singapore : 2018.
Imprint: Springer,
Edisyon:1st ed. 2018.
Konular:
Physical chemistry.
Chemistry, Physical and theoretical.
Condensed matter.
Bioinformatics.
Physical Chemistry.
Theoretical Chemistry.
Condensed Matter Physics.
Computational and Systems Biology.
Online Erişim:Full-text access
İçindekiler:
  • 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.

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