Literature DB >> 21229370

AM1 parameters for palladium and silver.

Hakan Kayi1, Timothy Clark.   

Abstract

We report the parameterization of AM1 for the elements palladium and silver. 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, Pd, Ag, I and Au. The performance and typical errors of AM1 are discussed for Pd and Ag and compared with the PM6 Hamiltonian.

Entities:  

Mesh:

Substances:

Year:  2011        PMID: 21229370     DOI: 10.1007/s00894-010-0940-0

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


  13 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 gold.

Authors:  Hakan Kayi
Journal:  J Mol Model       Date:  2009-11-13       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 manganese and iron.

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

10.  AM1 parameters for cobalt and nickel.

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

View more
  1 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

  1 in total

北京卡尤迪生物科技股份有限公司 © 2022-2023.