Special Issue "Applications of Density Functional Theory"

Guest Editor
Dr. Abhijit Chatterjee
Lead Scientist, AP Material Science Application Scientist, Accelrys, Tokyo Office, Japan
E-Mail:
Phone: +81 03 3578 3861
Fax: +81 03 3578 3873
Interests: density functional theory; material designing; computational chemistry; inorganic catalytic material; catalytic reactions; inorganic membrane;  transition state calculation; atomistic simulation; ab initio first principle calculation; reactivity index

Dear Colleagues,

Rapid advances are taking place in the application of density functional theory (DFT) to describe complex chemical reactions. Researchers in different fields working in the domain of quantum chemistry tend to have different perspectives and to use different computational approaches. DFT owes its popularity to recent developments in predictive powers for physical and chemical properties, and its ability to accurately treat large systems. Both theoretical content and computational methodology are developing at a pace which offers scientists working in diverse fields of quantum chemistry, cluster science and solid state physics, new opportunities. A major goal of this special issue is to draw together contributors from different fields to spread knowledge of current capabilities and new possibilities, and to stimulate the exchange of information between apparently disparate disciplines. The current issue aims to extract the current scenario of application of DFT to rationalize the physics behind and even down to understanding the chemical process.

Guest Editor
Abhijit Chatterjee, Ph.D.

Related Resources

• Papers published on this topics in the IJMS: link
• Special issue published in the IJMS in 2002: Application of Density Functional Theory in Chemical Reactions

Submission Information

All papers should be submitted to ijms@mdpi.com. To be published continuously until the deadline and papers will be listed together at the special issue website.

Submitted papers should not have been published previously, nor be under consideration for publication elsewhere. All papers are refereed through a peer-review process. A guide for authors is available on the Instructions for Authors page. The International Journal of Molecular Sciences is an international peer-reviewed monthly journal published by MDPI.

Open Access publication fees are 800 CHF per paper. English correction fees and/or formatting fees (250 CHF) will be added in certain cases (1050 CHF per paper for those papers that require extensive additional formatting and/or English corrections).

• Density Functional Theory (DFT)