Annual Reports in Computational Chemistry

1. Auflage 2015
ISBN: 978-0-444-63682-9
Verlag: Elsevier Science & Technology
Format: EPUB
Kopierschutz: Adobe DRM (»Systemvoraussetzungen)

E-Book, Englisch, Band 11, 436 Seiten, Format (B × H): 152 mm x 229 mm

Reihe: Annual Reports in Computational Chemistry

Annual Reports in Computational Chemistry provides timely and critical reviews of important topics in computational chemistry as applied to all chemical disciplines. Topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists.



- Quantum chemistry
- Molecular mechanics
- Force fields
- Chemical education and applications in academic and industrial settings

Zielgruppe

Researchers and students interested in computational chemistry

Autoren/Hrsg.

Weitere Mitwirkende

Dixon, David A.

Fachgebiete

• Naturwissenschaften Chemie Physikalische Chemie Quantenchemie, Theoretische Chemie
• Naturwissenschaften Chemie Chemie Allgemein Chemometrik, Chemoinformatik

Inhaltsverzeichnis

1. A computational perspective on multichannel scattering theory

  Simone Taioli

2. Modeling laser induced molecule excitations using real-time time-dependent density functional theory

  Attila Bende

3. Nonlocal density functional correlation kernels to accurately capture van der Waals interactions

  Juan Arago

4. Chemical Bonding, Reactivity and Viability of Large Boron Clusters

  Minh Tho Nguyen

5. Solution Chemistry Understood By Chemical Networks

  Aurora Clark

6. Predicting Nuclear Magnetic Resonance Chemical Shifts for Open Shell Molecules

  Jochen Autschbach

7. Calculation of Isotope Fractionation Factors for Geochemical Applications

  James Rustad