Literature DB >> 19057929

AM1* parameters for bromine and iodine.

Hakan Kayi1, Timothy Clark.   

Abstract

Our extension of the AM1 semiempirical mole<al">span class="Chemical">cular orbital technique, AM1*, has been parameterized for the elements Br and I. The basis sets for both halogens contain a set of d-orbitals as polarization functions. AM1* performs as well as other MNDO-like methods that use d-orbitals in the basis, and better than those that rely on an sp-basis. Thus, AM1* parameters are now available for H, C, N, O and F (which use the original AM1 parameters), Al, Si, P, S, Cl, Ti, Cu, Zn, Br, Zr, Mo and I.

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Year:  2008        PMID： 19057929     DOI： 10.1007/s00894-008-0419-4

Source DB:  PubMed          Journal:  J Mol Model        ISSN： 0948-5023            Impact factor:   1.810


  6 in total

1.  Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density.

Authors: 
Journal:  Phys Rev B Condens Matter       Date:  1988-01-15

2.  Density-functional exchange-energy approximation with correct asymptotic behavior.

Authors: 
Journal:  Phys Rev A Gen Phys       Date:  1988-09-15

3.  AM1* parameters for aluminum, silicon, titanium and zirconium.

Authors:  Paul Winget; Timothy Clark
Journal:  J Mol Model       Date:  2005-08-19       Impact factor: 1.810

4.  Optimization of parameters for semiempirical methods V: modification of NDDO approximations and application to 70 elements.

Authors:  James J P Stewart
Journal:  J Mol Model       Date:  2007-09-09       Impact factor: 1.810

5.  AM1* parameters for copper and zinc.

Authors:  Hakan Kayi; Timothy Clark
Journal:  J Mol Model       Date:  2007-06-15       Impact factor: 1.810

6.  AM1* parameters for phosphorus, sulfur and chlorine.

Authors:  Paul Winget; Anselm H C Horn; Cenk Selçuki; Bodo Martin; Timothy Clark
Journal:  J Mol Model       Date:  2003-09-04       Impact factor: 1.810
  6 in total
  8 in total

1.  AM1* parameters for vanadium and chromium.

Authors:  Hakan Kayi; Timothy Clark
Journal:  J Mol Model       Date:  2009-03-26       Impact factor: 1.810

2.  The local electron affinity for non-minimal basis sets.

Authors:  Timothy Clark
Journal:  J Mol Model       Date:  2010-01-10       Impact factor: 1.810

3.  AM1* parameters for gold.

Authors:  Hakan Kayi
Journal:  J Mol Model       Date:  2009-11-13       Impact factor: 1.810

4.  AM1 parameters for palladium and silver.

Authors:  Hakan Kayi; Timothy Clark
Journal:  J Mol Model       Date:  2011-01-13       Impact factor: 1.810

5.  EMPIRE: a highly parallel semiempirical molecular orbital program: 1: self-consistent field calculations.

Authors:  Matthias Hennemann; Timothy Clark
Journal:  J Mol Model       Date:  2014-06-20       Impact factor: 1.810

6.  Natural bond orbital, nuclear magnetic resonance analysis and hybrid-density functional theory study of σ-aromaticity in Al₂F₆, Al₂Cl₆, Al₂Br₆ and Al₂I₆.

Authors:  Davood Nori-Shargh; Hooriye Yahyaei; Seiedeh Negar Mousavi; Akram Maasoomi; Hakan Kayi
Journal:  J Mol Model       Date:  2013-03-02       Impact factor: 1.810

7.  AM1* parameters for manganese and iron.

Authors:  Hakan Kayi; Timothy Clark
Journal:  J Mol Model       Date:  2009-11-24       Impact factor: 1.810

8.  AM1 parameters for cobalt and nickel.

Authors:  Hakan Kayi; Timothy Clark
Journal:  J Mol Model       Date:  2009-05-26       Impact factor: 1.810
  8 in total

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