Special Issue "Advances in Molecular Electronic Structure Calculations"

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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 May 2012)

Special Issue Editor

Guest Editor
Prof. Dr. Eduardo A. Castro
INIFTA, Suc.4, C.C. 16, La Plata 1900, Buenos Aires, Argentinia
E-Mail: castro@quimica.unlp.edu.ar
Phone: +54 221 4257430
Fax: +54 221 4254642
Interests: QSAR/QSPR theory; molecular electronic structure; scientific education; scientific and technological research management and organization; scientific communication; the relationship between science and humanities; mathematical and physics and mathematics

Special Issue Information

Dear Colleagues,

One of the most important and difficult problems in science is the accurate calculation of material properties from first priniciples. This can be viewed as the central challenge for theorists from a wide range of fields, including chemistry, condensed matter physics, materials science, biophysics, biochemistry, pharmacology and closely related disciplines.
The challenge of first-principles calculations arises because the computational resources required to obtain exact solutions of the stationary Schrodinger equation on a standard computer generally increase exponentially with the number of atoms involved. This renders such calculations within ranges of chemical accuracy really intractable for all but the smallest systems even resorting the latest supercomputers.
In chemistry, the most important task is to calculate the energy of molecules to within chemical accuracy of 1kJ/mol, which is required to predict reaction rates. The real difficulty of solving this problem exactly has led to the development of several approximate methods for first-principles quantum chemistry. The present issue is devoted to present the methodological progress and the growth of the power of classical computers that have allowed for outstanding computational successes and impressive practical predictions within the field of calculation of material properties.

Prof. Dr. Eduardo A. Castro
Guest Editor

Keywords

  • electronic molecular structure
  • theoretical chemistry calculations
  • post Hartree-Fock methods
  • quantum computers
  • first-principles
  • quantum chemistry
  • chemical accuracy
  • theoretical predictions and correlations

Published Papers (9 papers)

Int. J. Mol. Sci. 2012, 13(6), 7594-7606; doi:10.3390/ijms13067594
Received: 18 May 2012; in revised form: 9 June 2012 / Accepted: 11 June 2012 / Published: 20 June 2012
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Int. J. Mol. Sci. 2012, 13(2), 2501-2514; doi:10.3390/ijms13022501
Received: 12 December 2011; in revised form: 3 February 2012 / Accepted: 9 February 2012 / Published: 22 February 2012
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Int. J. Mol. Sci. 2011, 12(12), 9533-9569; doi:10.3390/ijms12129533
Received: 27 October 2011; in revised form: 28 November 2011 / Accepted: 12 December 2011 / Published: 20 December 2011
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Int. J. Mol. Sci. 2011, 12(12), 8895-8912; doi:10.3390/ijms12128895
Received: 6 September 2011; in revised form: 5 November 2011 / Accepted: 14 November 2011 / Published: 5 December 2011
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Int. J. Mol. Sci. 2011, 12(10), 7250-7264; doi:10.3390/ijms12107250
Received: 8 September 2011; in revised form: 8 October 2011 / Accepted: 14 October 2011 / Published: 24 October 2011
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Int. J. Mol. Sci. 2011, 12(5), 3102-3116; doi:10.3390/ijms12053102
Received: 4 March 2011; in revised form: 27 April 2011 / Accepted: 5 May 2011 / Published: 12 May 2011
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Int. J. Mol. Sci. 2011, 12(5), 2972-2981; doi:10.3390/ijms12052972
Received: 18 February 2011; in revised form: 28 April 2011 / Accepted: 6 May 2011 / Published: 9 May 2011
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Int. J. Mol. Sci. 2011, 12(4), 2216-2231; doi:10.3390/ijms12042216
Received: 22 February 2011; in revised form: 8 March 2011 / Accepted: 14 March 2011 / Published: 30 March 2011
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Int. J. Mol. Sci. 2010, 11(10), 4124-4139; doi:10.3390/ijms11104124
Received: 11 August 2010; in revised form: 27 September 2010 / Accepted: 17 October 2010 / Published: 22 October 2010
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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