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ONIOM study of dissociated hydrogen and water on ZnO surface

Universidade de Brasília (UnB); Centro Brasileiro de Pesquisas Físicas (CBPF); Universidade Estadual Paulista (Unesp); Univ Estadual Goias (Wiley-Blackwell, 2012-10-05)

ONIOM calculations using CCSD theory have been performed to study the dissociation of hydrogen and water molecules on ZnO surface. Three different cluster models were used to study the influence of ONIOM layer size at the ...

ONIOM study of dissociated hydrogen and water on ZnO surface

Universidade de Brasília (UnB); Centro Brasileiro de Pesquisas Físicas (CBPF); Universidade Estadual Paulista (Unesp); Univ Estadual Goias (Wiley-Blackwell, 2012-10-05)

Cálculos teóricos de afinidades por próton de n-alquilaminas usando o método ONIOMTheoretical calculations of the proton affinities of n-alkylamines using the ONIOM method

Braga, Ataualpa A. C.; Morgon, Nelson H. (Sociedade Brasileira de Química, 2006)

Estudo teorico do mecanismo de eliminação interna de xantatos usando o metodo aditivo de energia atraves de ONIOM com pseudopotencialTheoretical study of the internal elimination of xanthates using ONIOM additivity and pseudopotentials

Sanvido, Cibelle de Souza ([s.n.], 2006)

Estudo teórico da interação de benzbromarona (BZB) com 'beta'-ciclodextrinaßßTheoretical study of the interaction between benzbromarone (BZB) and 'beta'-ciclodextrin

Sousa, Iran da Luz, 1989- ([s.n.], 2015)

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ONIOM study of dissociated hydrogen and water on ZnO surface

ONIOM study of dissociated hydrogen and water on ZnO surface

Cálculos teóricos de afinidades por próton de n-alquilaminas usando o método ONIOMTheoretical calculations of the proton affinities of n-alkylamines using the ONIOM method

Estudo teorico do mecanismo de eliminação interna de xantatos usando o metodo aditivo de energia atraves de ONIOM com pseudopotencialTheoretical study of the internal elimination of xanthates using ONIOM additivity and pseudopotentials

ONIOM study of dissociated hydrogen and water on ZnO surface

Theoretical study of molecular and electronic structures of 5(1) knot systems: two-layered ONIOM calculations

Theoretical study of molecular and electronic structures of 5(1) knot systems: two-layered ONIOM calculations

Theoretical study of molecular and electronic structures of 5(1) knot systems: two-layered ONIOM calculations

Theoretical study of thermochemical properties using composite methods adapted to ONIOM

Estudo teórico da interação de benzbromarona (BZB) com 'beta'-ciclodextrinaßßTheoretical study of the interaction between benzbromarone (BZB) and 'beta'-ciclodextrin

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ONIOM study of dissociated hydrogen and water on ZnO surface

ONIOM study of dissociated hydrogen and water on ZnO surface

Cálculos teóricos de afinidades por próton de n-alquilaminas usando o método ONIOMTheoretical calculations of the proton affinities of n-alkylamines using the ONIOM method

Estudo teorico do mecanismo de eliminação interna de xantatos usando o metodo aditivo de energia atraves de ONIOM com pseudopotencialTheoretical study of the internal elimination of xanthates using ONIOM additivity and pseudopotentials

ONIOM study of dissociated hydrogen and water on ZnO surface

Theoretical study of molecular and electronic structures of 5(1) knot systems: two-layered ONIOM calculations

Theoretical study of molecular and electronic structures of 5(1) knot systems: two-layered ONIOM calculations

Theoretical study of molecular and electronic structures of 5(1) knot systems: two-layered ONIOM calculations

Theoretical study of thermochemical properties using composite methods adapted to ONIOM

Estudo teórico da interação de benzbromarona (BZB) com 'beta'-ciclodextrinaßßTheoretical study of the interaction between benzbromarone (BZB) and 'beta'-ciclodextrin