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 (Section A)

1. NMR Calculations for Paramagnetic Molecules and Metal Complexes

Jochen Autschbach

2. The Nonlocal Correlation Density Functional VV10: a Successful Attempt to Accurately Capture Noncovalent Interactions

Joaquín Calbo, Enrique Ortí, Juan C. Sancho-García and Juan Aragó

3. Modeling Laser Induced Molecule Excitations Using Real-Time Time-Dependent Density Functional Theory

Attila Bende

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

Jules Tshishimbi Muya, Minh Tho Nguyen and Arnout Ceulemans

Scattering Theory (Section B)

5. A Computational Perspective on Multichannel Scattering Theory with Applications to Physical and Nuclear Chemistry

Simone Taioli and Stefano Simonucci

Theory of Liquids (Section C)

6. Intermolecular Network Theory: A General Approach for Understanding the Structural and Dynamic Properties of Liquids and Solutions Aurora E. Clark