Special Issue "Application of Density Functional Theory"

Quicklinks

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 January 2002)

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

Published Papers (13 papers)

Download All Papers
Sort by:
Display options:
Select articles Export citation of selected articles as:
Select/unselect all
Displaying article 1-13
p. 4137-4156
by  and
Int. J. Mol. Sci. 2009, 10(9), 4137-4156; doi:10.3390/ijms10094137
Received: 10 August 2009; in revised form: 30 August 2009 / Accepted: 15 September 2009 / Published: 22 September 2009
Show/Hide Abstract | Cited by 5 | PDF Full-text (927 KB) | HTML Full-text | XML Full-text
(This article belongs to the Special Issue Application of Density Functional Theory)
p. 2633-2661
by ,  and
Int. J. Mol. Sci. 2009, 10(6), 2633-2661; doi:10.3390/ijms10062633
Received: 20 May 2009; in revised form: 25 May 2009 / Accepted: 1 June 2009 / Published: 4 June 2009
Show/Hide Abstract | Cited by 10 | PDF Full-text (1633 KB) | HTML Full-text | XML Full-text
(This article belongs to the Special Issue Application of Density Functional Theory)
abstract graphic
p. 234-236
by
Int. J. Mol. Sci. 2002, 3(4), 234-236; doi:10.3390/i3040234
Received: 26 February 2002; Published: 25 April 2002
Show/Hide Abstract | Cited by 4 | PDF Full-text (25 KB)
(This article belongs to the Special Issue Application of Density Functional Theory)
p. 237-259
by
Int. J. Mol. Sci. 2002, 3(4), 237-259; doi:10.3390/i3040237
Received: 28 September 2001; Accepted: 7 January 2002 / Published: 25 April 2002
Show/Hide Abstract | Cited by 11 | PDF Full-text (283 KB)
(This article belongs to the Special Issue Application of Density Functional Theory)
p. 276-309
by  and
Int. J. Mol. Sci. 2002, 3(4), 276-309; doi:10.3390/i3040276
Received: 28 September 2001; Accepted: 7 January 2002 / Published: 25 April 2002
Show/Hide Abstract | Cited by 24 | PDF Full-text (504 KB)
(This article belongs to the Special Issue Application of Density Functional Theory)
p. 310-323
by  and
Int. J. Mol. Sci. 2002, 3(4), 310-323; doi:10.3390/i3040310
Received: 22 December 2001; Accepted: 13 February 2002 / Published: 25 April 2002
Show/Hide Abstract | Cited by 31 | PDF Full-text (120 KB)
(This article belongs to the Special Issue Application of Density Functional Theory)
p. 338-359
by  and
Int. J. Mol. Sci. 2002, 3(4), 338-359; doi:10.3390/i3040338
Received: 13 August 2001; Accepted: 7 January 2002 / Published: 25 April 2002
Show/Hide Abstract | Cited by 4 | PDF Full-text (293 KB)
(This article belongs to the Special Issue Application of Density Functional Theory)
p. 360-394
by , ,  and
Int. J. Mol. Sci. 2002, 3(4), 360-394; doi:10.3390/i3040360
Received: 29 August 2001; Accepted: 17 December 2001 / Published: 25 April 2002
Show/Hide Abstract | Cited by 57 | PDF Full-text (242 KB)
(This article belongs to the Special Issue Application of Density Functional Theory)
p. 395-406
by ,  and
Int. J. Mol. Sci. 2002, 3(4), 395-406; doi:10.3390/i3040395
Received: 25 September 2001; Accepted: 7 January 2002 / Published: 25 April 2002
Show/Hide Abstract | Cited by 2 | PDF Full-text (373 KB)
(This article belongs to the Special Issue Application of Density Functional Theory)
p. 407-422
by  and
Int. J. Mol. Sci. 2002, 3(4), 407-422; doi:10.3390/i3040407
Received: 25 September 2001; Accepted: 7 January 2002 / Published: 25 April 2002
Show/Hide Abstract | Cited by 51 | PDF Full-text (83 KB)
(This article belongs to the Special Issue Application of Density Functional Theory)
p. 423-434
by , ,  and
Int. J. Mol. Sci. 2002, 3(4), 423-434; doi:10.3390/i3040423
Received: 16 October 2001; Accepted: 31 January 2002 / Published: 25 April 2002
Show/Hide Abstract | Cited by 17 | PDF Full-text (425 KB)
(This article belongs to the Special Issue Application of Density Functional Theory)
p. 435-444
by , ,  and
Int. J. Mol. Sci. 2002, 3(4), 435-444; doi:10.3390/i3040435
Received: 11 October 2001; Accepted: 31 January 2002 / Published: 25 April 2002
Show/Hide Abstract | Cited by 9 | PDF Full-text (63 KB)
(This article belongs to the Special Issue Application of Density Functional Theory)
p. 324-337
by  and
Int. J. Mol. Sci. 2002, 3(4), 324-337; doi:10.3390/i3040324
Received: 12 January 2002; Accepted: 13 February 2002 / Published: 25 April 2002
Show/Hide Abstract | Cited by 14 | PDF Full-text (78 KB)
(This article belongs to the Special Issue Application of Density Functional Theory)
Select/unselect all
Displaying article 1-13
Select articles Export citation of selected articles as:

Last update: 9 October 2009

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