Editor of the Journal of Theoretical and Computational Chemistry (JTCC)

The Journal of Theoretical and Computational Chemistry (JTCC) is an international interdisciplinary journal, aimed at providing comprehensive coverage of the latest developments of research in the ever-expanding area of theoretical and computational chemistry and their applications to broad scientific fields spanning physics, chemistry, biology, and materials. The journal publishes original contributions ranging from the development of fundamental theoretical methodology and computational algorithm to extensive numerical applications.

The RSC "Computational Nanoscience" monograph. Theoretical and Computational Chemistry Series 4

The monograph is a concise survey of theory development and applications presented in twelve chapters written by the world leading academics who work in the field of Computational Nanoscience (see content below). It can be purchased as a hard copy, an e-book or a selection of "pick and choose" chapters from the RSC Publishing. It is the contributing authors whose highest quality research, scientific vision and commitment that make this book such an excellent read.

Book Details

Hardback 400 pages

Published: 2011

Publisher: Royal Society of Chemistry

Editor: Elena Bichoutskaia

ISBN 9781849731331


1. Professor James R. Chelikowsky, Austin Texas, USA

Algorithms for predicting the physical properties of nanocrystals and large clusters

2. Professor Jeffrey C. Grossman, MIT, USA

Simulating thermo-mechanical phenomena of nanoscale systems

3. Professor Malcolm I. Heggie, Sussex, UK

The atomic-, nano-, and meso-scale origins of graphite's response to
 energetic particles

4. Dr Arkady V. Krasheninnikov, Helsinki, Finland

Native and irradiation-induced defects in graphene: what can we learn from atomistic simulations?

5. Dr Fedor Y. Naumkin, Ontario, Canada

Rational design of mixed nanoclusters: metal shells supported and shaped by molecular cores

6. Professor Stefano Sanvito, TCD, Ireland

Large scale electronic transport

7. Professor George C. Schatz, Northwestern University, USA

Computational electrodynamics methods

8. Professor Gotthard Seifert, Dresden, Germany

Theoretical strategies for
 functionalization and encapsulation of nanotubes

9. Dr. Jayant K. Singh, IIT Kanpur, India

Phase transition under confinement

10. Professor David Wales, Cambridge, UK

Self-assembly of nanoclusters: an energy landscape perspective

11. Dr. Mark Wilson, Oxford, UK

Computational study of the formation of inorganic nanotubes


12. Dr. Eva Zurek, Buffalo, USA

Density functional calculations of NMR chemical shifts in carbon nanotubes