Multiconfigurational ab initio and DFT study of metal-metal bonded diruthenium mixed valence complexes (2017)
- Authors:
- USP affiliated authors: ARANTES, GUILHERME MENEGON - IQ ; SILVA, DENISE DE OLIVEIRA - IQ
- Unidade: IQ
- Subjects: ESTRUTURA ELETRÔNICA; RUTÊNIO
- Language: Inglês
- Imprenta:
- Publisher: Ludwig Maximilians Universität
- Publisher place: Munich
- Date published: 2017
- Source:
- Título do periódico: Abstracts
- Conference titles: Triennial Congress of the World Association of Theoretical and Computational Chemists/WATOC
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ABNT
MORAES, Luís Henrique Ferreira de; ARANTES, Guilherme Menegon; SILVA, Denise de Oliveira. Multiconfigurational ab initio and DFT study of metal-metal bonded diruthenium mixed valence complexes. Anais.. Munich: Ludwig Maximilians Universität, 2017. -
APA
Moraes, L. H. F. de, Arantes, G. M., & Silva, D. de O. (2017). Multiconfigurational ab initio and DFT study of metal-metal bonded diruthenium mixed valence complexes. In Abstracts. Munich: Ludwig Maximilians Universität. -
NLM
Moraes LHF de, Arantes GM, Silva D de O. Multiconfigurational ab initio and DFT study of metal-metal bonded diruthenium mixed valence complexes. Abstracts. 2017 ; -
Vancouver
Moraes LHF de, Arantes GM, Silva D de O. Multiconfigurational ab initio and DFT study of metal-metal bonded diruthenium mixed valence complexes. Abstracts. 2017 ; - Computational molecular bioenergetics: simulations of iron-sulfur proteins and mobile natural quinones
- Parametrization of an ubiquinone force field and simulation of membrane partition, diffusion and redox potentials
- Computational method to cluster complexes of small ligands and flexible proteins
- Mechanism of bond dissociation in metalloproteins under stress
- Effects of lipid composition on membrane distribution and permeability of natural quinones
- Force-induced chemical reactions on the metal centre in a single metalloprotein molecule
- Ligand receptor affinities computed by an adapted linear interaction model for continuum electrostatics and by protein conformational averaging
- Approximate multiconfigurational treatment of spin-coupled metal complexes
- Computational molecular bioenergetics: simulations of iron-sulfur proteins and respiratory complexes
- Multi-Scale modelling of the mechanical stability of a simple iron-sulfur protein
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