Special Issue "Applications of Density Functional Theory"

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A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Physical Chemistry, Theoretical and Computational Chemistry".

Deadline for manuscript submissions: closed (31 July 2009)

Special Issue Editor

Guest Editor
Dr. Abhijit Chatterjee
Principal Scientist AP Solutions Consulting Accelrys, K.K. Kasumigaseki Tokyu Bldg. 17F 3-7-1, Kasumigaseki, Chiyoda-ku Tokyo 100-0013 JAPAN
E-Mail: Abhijit.chatterjee@accelrys.com
Phone: +81-3-5532-3860
Fax: +81-3-5532-3802
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

Special Issue Information

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

Keywords

  • Density Functional Theory (DFT)

Published Papers (11 papers)

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p. 5104-5114
by  and
Int. J. Mol. Sci. 2009, 10(12), 5104-5114; doi:10.3390/ijms10125104
Received: 1 August 2009; in revised form: 13 October 2009 / Accepted: 6 November 2009 / Published: 25 November 2009
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(This article belongs to the Special Issue Applications of Density Functional Theory)
p. 4816-4940
by
Int. J. Mol. Sci. 2009, 10(11), 4816-4940; doi:10.3390/ijms10114816
Received: 3 September 2009; in revised form: 23 October 2009 / Accepted: 2 November 2009 / Published: 10 November 2009
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(This article belongs to the Special Issue Applications of Density Functional Theory)
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p. 4342-4351
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Int. J. Mol. Sci. 2009, 10(10), 4342-4351; doi:10.3390/ijms10104342
Received: 7 August 2009; in revised form: 15 September 2009 / Accepted: 28 September 2009 / Published: 9 October 2009
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(This article belongs to the Special Issue Applications of Density Functional Theory)
p. 4284-4289
by  and
Int. J. Mol. Sci. 2009, 10(10), 4284-4289; doi:10.3390/ijms10104284
Received: 11 August 2009; in revised form: 10 September 2009 / Accepted: 25 September 2009 / Published: 30 September 2009
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(This article belongs to the Special Issue Applications of Density Functional Theory)
p. 4310-4329
by ,  and
Int. J. Mol. Sci. 2009, 10(10), 4310-4329; doi:10.3390/ijms10104310
Received: 5 August 2009; in revised form: 7 September 2009 / Accepted: 15 September 2009 / Published: 30 September 2009
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(This article belongs to the Special Issue Applications of Density Functional Theory)
p. 3918-3930
by , ,  and
Int. J. Mol. Sci. 2009, 10(9), 3918-3930; doi:10.3390/ijms10093918
Received: 6 August 2009; Accepted: 2 September 2009 / Published: 7 September 2009
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(This article belongs to the Special Issue Applications of Density Functional Theory)
p. 3502-3516
by , ,  and
Int. J. Mol. Sci. 2009, 10(8), 3502-3516; doi:10.3390/ijms10083502
Received: 13 May 2009; Accepted: 5 August 2009 / Published: 6 August 2009
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(This article belongs to the Special Issue Applications of Density Functional Theory)
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p. 3488-3501
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Int. J. Mol. Sci. 2009, 10(8), 3488-3501; doi:10.3390/ijms10083488
Received: 21 June 2009; in revised form: 24 July 2009 / Accepted: 3 August 2009 / Published: 4 August 2009
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(This article belongs to the Special Issue Applications of Density Functional Theory)
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p. 3186-3193
by , , ,  and
Int. J. Mol. Sci. 2009, 10(7), 3186-3193; doi:10.3390/ijms10073186
Received: 14 June 2009; Accepted: 1 July 2009 / Published: 13 July 2009
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(This article belongs to the Special Issue Applications of Density Functional Theory)
p. 3128-3148
by , , , ,  and
Int. J. Mol. Sci. 2009, 10(7), 3128-3148; doi:10.3390/ijms10073128
Received: 13 May 2009; in revised form: 29 June 2009 / Accepted: 6 July 2009 / Published: 8 July 2009
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p. 1601-1608
by , ,  and
Int. J. Mol. Sci. 2009, 10(4), 1601-1608; doi:10.3390/ijms10041601
Received: 21 February 2009; in revised form: 5 March 2009 / Accepted: 9 April 2009 / Published: 14 April 2009
Show/Hide Abstract | Cited by 12 | PDF Full-text (241 KB) | HTML Full-text | XML Full-text
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Last update: 26 February 2014

Int. J. Mol. Sci. EISSN 1422-0067 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert