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Int. J. Mol. Sci., Volume 3, Issue 4 (April 2002), Pages 234-444

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p. 234-236 Open Access Abhijit Chatterjee Editorial: Special Issue on Application of Density Functional Theory in Chemical Reactions Int. J. Mol. Sci. 2002, 3(4), 234-236; doi:10.3390/i3040234 Received: 26 February 2002 / Published: 25 April 2002 Show/Hide Abstract | Download PDF Full-text (25 KB)
(This article belongs to the Special Issue Application of Density Functional Theory)
p. 237-259 Open Access Roman F. Nalewajski Article: Applications of the Information Theory to Problems of Molecular Electronic Structure and Chemical Reactivity 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 | Download PDF Full-text (283 KB)
(This article belongs to the Special Issue Application of Density Functional Theory)
p. 260-275 Open Access Swapan K. Ghosh Article: Density Functional Theory and Materials Modeling at Atomistic Length Scales Int. J. Mol. Sci. 2002, 3(4), 260-275; doi:10.3390/i3040260 Received: 29 December 2001 / Accepted: 26 February 2002 / Published: 25 April 2002 Show/Hide Abstract | Download PDF Full-text (119 KB)
p. 276-309 Open Access P. Geerlings and F. De Proft Article: Chemical Reactivity as Described by Quantum Chemical Methods 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 | Download PDF Full-text (504 KB)
(This article belongs to the Special Issue Application of Density Functional Theory)
p. 310-323 Open Access Asit K. Chandra and Minh T. Nguyen Article: Use of Local Softness for the Interpretation of Reaction Mechanisms 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 | Download PDF Full-text (120 KB)
(This article belongs to the Special Issue Application of Density Functional Theory)
p. 324-337 Open Access K. R.S. Chandrakumar and Sourav Pal Article: The Concept of Density Functional Theory Based Descriptors and its Relation with the Reactivity of Molecular Systems: A Semi-Quantitative Study 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 | Download PDF Full-text (78 KB)
(This article belongs to the Special Issue Application of Density Functional Theory)
p. 338-359 Open Access P. K. Chattaraj and B. Maiti Article: Chemical Reactivity Dynamics and Quantum Chaos in Highly Excited Hydrogen Atoms in an External Field: A Quantum Potential Approach 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 | Download PDF Full-text (293 KB)
(This article belongs to the Special Issue Application of Density Functional Theory)
p. 360-394 Open Access Jürgen Gräfenstein, Elfi Kraka, Michael Filatov and Dieter Cremer Article: Can Unrestricted Density-Functional Theory Describe Open Shell Singlet Biradicals? 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 | Download PDF Full-text (242 KB)
(This article belongs to the Special Issue Application of Density Functional Theory)
p. 395-406 Open Access Mauro Boero, Kiyoyuki Terakura and Michele Parrinello Article: First Principles Molecular Dynamics Study of Catalysis for Polyolefins: the Ziegler-Natta Heterogeneous System. 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 | Download PDF Full-text (373 KB)
(This article belongs to the Special Issue Application of Density Functional Theory)
p. 407-422 Open Access Asit K. Chandra and Tadafumi Uchimaru Article: The O-H Bond Dissociation Energies of Substituted Phenols and Proton Affinities of Substituted Phenoxide Ions: A DFT Study 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 | Download PDF Full-text (83 KB)
(This article belongs to the Special Issue Application of Density Functional Theory)
p. 423-434 Open Access Niranjan Govind, Jan Andzelm, Kurt Reindel and George Fitzgerald Article: Zeolite-Catalyzed Hydrocarbon Formation from Methanol: Density Functional Simulations 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 | Download PDF Full-text (425 KB)
(This article belongs to the Special Issue Application of Density Functional Theory)
p. 435-444 Open Access Ewa Broclawik, Jerzy Datka, Barbara Gil and Pawel Kozyra Article: Nature of Copper Active Sites in CuZSM-5: Theory and Experiment 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 | Download PDF Full-text (63 KB)
(This article belongs to the Special Issue Application of Density Functional Theory)
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Int. J. Mol. Sci. EISSN 1422-0067 Published by MDPI Publishing, Basel, Switzerland RSS E-Mail Table of Contents Alert