Special Issue "Advances in Molecular Electronic Structure Calculations"
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)
Prof. Dr. Eduardo A. Castro
INIFTA, Suc.4, C.C. 16, La Plata 1900, Buenos Aires, Argentinia
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
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
Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. Papers will be published continuously (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.
Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are refereed through a peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. International Journal of Molecular Sciences is an international peer-reviewed Open Access monthly journal published by MDPI.
- electronic molecular structure
- theoretical chemistry calculations
- post Hartree-Fock methods
- quantum computers
- quantum chemistry
- chemical accuracy
- theoretical predictions and correlations
Article: On Heisenberg Uncertainty Relationship, Its Extension, and the Quantum Issue of Wave-Particle Duality
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| Download PDF Full-text (294 KB) | Download XML Full-text
Article: Highly Unsaturated Binuclear Butadiene Iron Carbonyls: Quintet Spin States, Perpendicular Structures, Agostic Hydrogen Atoms, and Iron-Iron Multiple Bonds
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| Download PDF Full-text (689 KB) | Download XML Full-text | Supplementary Files
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| Download PDF Full-text (743 KB) | Download XML Full-text
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| Download PDF Full-text (893 KB) | Download XML Full-text
Article: Estimating the Octanol/Water Partition Coefficient for Aliphatic Organic Compounds Using Semi-Empirical Electrotopological Index
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| Download PDF Full-text (174 KB) | Download XML Full-text
Article: Spectroscopic Study of Solvent Effects on the Electronic Absorption Spectra of Flavone and 7-Hydroxyflavone in Neat and Binary Solvent Mixtures
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| Download PDF Full-text (764 KB) | Download XML Full-text | Supplementary Files
Article: Introducing Catastrophe-QSAR. Application on Modeling Molecular Mechanisms of Pyridinone Derivative-Type HIV Non-Nucleoside Reverse Transcriptase Inhibitors
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| Download PDF Full-text (602 KB) | Download XML Full-text
Article: Spectroscopic Parameter and Molecular Constant Investigations on Low-Lying States of BeF Radical
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| Download PDF Full-text (276 KB) | Download XML Full-text
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| Download PDF Full-text (531 KB) | Download XML Full-text
Last update: 18 May 2012