How good are molecular local density methods ? case studies : the quadrupole moment of benezene , geometry and electrostatics of dimethyl sulfoxide , and the conformations of dinethoxy ethane
Document title: How good are molecular local density methods ? case studies : the quadrupole moment of benezene , geometry and electrostatics of dimethyl sulfoxide , and the conformations of dinethoxy ethane
Journal: Brazilian journal of physics
Database: PERIÓDICA
System number: 000014134
ISSN: 0103-9733
Authors: 1
Institutions: 1Eidgenossische Technische Hochschule, Lab Physikalische Chemie, Zurich. Suiza
Year:
Season: Dic
Volumen: 24
Number: 4
Pages: 965-976
Country: Brasil
Language: Inglés
Document type: Artículo
Approach: Analítico
Disciplines: Ciencias de la computación,
Física y astronomía
Keyword: Física atómica y molecular,
Benceno,
Simulación,
Electrostática,
Funcional de densidad,
Distribución de carga,
Momento cuadrupolar,
Sistemas moleculares
Keyword: Computer science,
Physics and astronomy,
Atomic and molecular physics,
Benzene,
Simulation,
Electrostatics,
Molecular systems,
Quadrupole moment,
Density-functional,
Charge distribution
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