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:
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
• Density Functional Theory related event in 2009: 13th International Conference on the Applications of Density Functional Theory in Chemistry and Physics
• 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.org. 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 Molecular Diversity Preservation International.

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)

Regular Papers

Manuscript ID: IJMS-48-01
Type of Paper: Article
Title: Ab initio study on magnetoelectric and electronic properties in Pb2TiVO6
Authors: Hong-Jian Feng and Fa-Min Liu
Affiliation: Beijing University of Aeronautics and Astronautics, Beijing 100083, P.R. China
Abstract: First principles calculations within projected augmented-wave(PAW) method, using the local spin density approximation plus U (LSDA+U) scheme, show tetragonal Pb₂TiVO₆ is a potential multiferroic material with antiferromagnetic (AFM) spin configuration having a band gap of 1.45 eV. The insulating property and the lower resistivity in the recent prepared PbVO₃ can be significantly improved by adopting the Ti across ab plane in the new structure. The stereochemical activity on Pb, Ti, and V may provide the possibility of switchable paths for the ferroelectricity in this hypothetical material.

Manuscript ID: IJMS-48-02
Type of Paper: Article
Title: Theoretical study for high-energy-density compounds from cyclophosphazene. IV. Theoretical studies on 1,1-diamino-3,3,5,5,7,7-hexaazido-cyclo-tetraphosphazene and its isomers
Authors: Jianguo Zhang, Huihui Zheng, Tonglai Zhang and Man Wu
Affiliation: State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing, 100081 P. R. China
Abstract: In the present study, theoretical study of 1,1-diamino-hexaazido-cyclo-tetraphophazene (DAHA) and its isomers have been performed, using quantum computational ab initio RHF and density functional theory (B3LYP and B3PW91 methods) with 6-31G* and 6-31G** basis sets implemented in Gaussian 03 program suite. Molecular structure and bonding, vibrational frequencies, Mulliken population analysis, and natural bond orbit (NBO) have been studied. The heats of formation from atomization energies have also been calculated based on the optimized geometry. The obtained heats of formation data are compared with their homologous cyclophosphazene in order to demonstrate the accuracy of the methods, which indicate that the studied compounds might be potentially used as high energetic materials.

Type of paper: Article
Title: Reaction Mechanisms Resulting from Dehydrogenation of Disilane, Trisilane and Tetrasilane Using DFT Methods
Authors: J. Oscar C. Jimenez-Halla and Miquel Solà
Affiliation: Institute of Computational Chemistry, University of Girona, Campus Montilivi, 17071, Girona, Catalonia, Spain. E-mails: oscar@stark.udg.es; miquel.sola@udg.edu
Abstract: A benchmark of known density-functionals has been performed for small silane chains in order to assess the best method for calculating energy barriers of dehydrogenation reactions. Our thoroughly potential-energy surface (PES) scan has revealed that as more silanes are added to the chain, the number of possible reaction pathways is increased. Inner-hydrogens in the chain are easier for removing than outer hydrogens, i.e., it rearranges preferably to silylenes than silyne species and energy barriers decrease when the number of silicon atoms is increased. Interestingly, some competition reactions (H- and silyl-shifts, cyclization of the chain) are active if hydrogens are removed from a non-preferential site.

Type of Paper: Review
Title: Periodic Density Functional Theory Investigation of the Uranyl Ion Sorption on Three Mineral Surfaces: A Comparative Study
Authors: Jerome Roques
Abstract: Canister integrity and radionuclides retention is of first importance for assessing the long term safety of nuclear waste stored in engineered geologic depositories. A comparative investigation of the uranyl ion sorption on three different mineral surfaces has then been undertaken in order to point out the surface composition influence on the sorption mechanism. Periodic DFT calculations using plane waves basis sets with the GGA formalism were performed on the Ni(111), TiO₂(110) and Al(OH)₃(100) surfaces. This study has clearly shown that three parameters play an important role in the uranyl sorption mechanism: the solvent (H₂O) distribution at the interface, the nature of the adsorption site and finally, the protonation state of the surface atoms.