Literature DB >> 19937261

AM1* parameters for manganese and iron.

Hakan Kayi1, Timothy Clark.   

Abstract

We report the parameterization of AM1* for the elements manganese and iron. The basis sets for both metals contain one set each of s-, p- and d-orbitals. AM1* parameters are now available for H, C, N, O and F (which use the original AM1 parameters), Al, Si, P, S, Cl, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Br, Zr, Mo, I and Au. The performance and typical errors of AM1* are discussed for Mn and Fe, and are compared with available NDDO Hamiltonians.

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Year:  2009        PMID： 19937261     DOI： 10.1007/s00894-009-0614-y

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


  9 in total

1.  Enthalpies of formation from B3LYP calculations.

Authors:  Paul Winget; Timothy Clark
Journal:  J Comput Chem       Date:  2004-04-15       Impact factor: 3.376

2.  AM1* parameters for bromine and iodine.

Authors:  Hakan Kayi; Timothy Clark
Journal:  J Mol Model       Date:  2008-12-05       Impact factor: 1.810

3.  AM1* parameters for vanadium and chromium.

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

4.  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

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

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

6.  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

7.  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

8.  AM1* parameters for copper and zinc.

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

9.  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
  9 in total
  2 in total

Review 1.  Metal Ion Modeling Using Classical Mechanics.

Authors:  Pengfei Li; Kenneth M Merz
Journal:  Chem Rev       Date:  2017-01-03       Impact factor: 60.622

2.  AM1 parameters for palladium and silver.

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

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