Literature DB >> 19468762

AM1 parameters for cobalt and nickel.

Hakan Kayi1, Timothy Clark.   

Abstract

We report the parameterization of AM1 for the elements Co and Ni. 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, Co, Ni, Cu, Zn, Br, Zr, Mo and I. The performance and typical errors of AM1 are discussed for Co and Ni and compared with available NDDO Hamiltonians.

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Year:  2009        PMID: 19468762     DOI: 10.1007/s00894-009-0503-4

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.  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

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

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

5.  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

6.  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

7.  AM1* parameters for copper and zinc.

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

8.  Principle and mechanism of direct porphyrin metalation: joint experimental and theoretical investigation.

Authors:  Tatyana E Shubina; Hubertus Marbach; Ken Flechtner; Andreas Kretschmann; Norbert Jux; Florian Buchner; Hans-Peter Steinrück; Timothy Clark; J Michael Gottfried
Journal:  J Am Chem Soc       Date:  2007-07-11       Impact factor: 15.419

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
  4 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

3.  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

4.  Computational Approach to Understanding the Electrocatalytic Reaction Mechanism for the Process of Electrochemical Oxidation of Nitrite at a Ni-Co-Based Heterometallo-Supramolecular Polymer.

Authors:  Md Mahedi Hasan; Tamanna Islam; Sayeda Sima Akter; Nabeel H Alharthi; Mohammad R Karim; Md Abdul Aziz; Abdul Awal; Md Delwar Hossain; A J Saleh Ahammad
Journal:  ACS Omega       Date:  2020-05-29
  4 in total

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