Sparkle/PM3 Parameters for the Modeling of Neodymium(III), Promethium(III), and Samarium(III) Complexes-Reference-Cited by-同舟云学术

Sparkle/PM3 Parameters for the Modeling of Neodymium(III), Promethium(III), and Samarium(III) Complexes

Published:2007-06-15 Issue:4 Volume:3 Page:1588-1596
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Freire Ricardo O.¹,da Costa, Nivan B.¹,Rocha Gerd B.¹,Simas Alfredo M.¹

Affiliation:

1. Departamento de Química Fundamental, CCEN, UFPE, 50590-470 - Recife, PE, Brazil, Departamento de Química, CCET, UFS, 49100-000 - Aracaju, SE, Brazil, and Departamento de Química, CCEN, UFPB, 58.059-970 - João Pessoa, PB, Brazil

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct600326m

Reference47 articles.

1. Sparkle Model for the Calculation of Lanthanide Complexes: AM1 Parameters for Eu(III), Gd(III), and Tb(III)

2. Sparkle model for AM1 calculation of neodymium(III) coordination compounds

3. Sparkle/AM1 Parameters for the Modeling of Samarium(III) and Promethium(III) Complexes

4. Lanthanide complex coordination polyhedron geometry prediction accuracies of ab initio effective core potential calculations

5. Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model

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