Search Results - "Angelotti, Wagner F. D."

Preliminary Assessment of the First-Order Density Matrix in Quantum Monte Carlo from Density Matrix Theory by Angelotti, Wagner F. D., Politi, José R. S., Custodio, Rogério

“…The trial wave function commonly used in the quantum Monte Carlo method consists of the product of up-spin and down-spin Slater determinants, allowing accurate…”
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PRECIPITATION REACTION OF CLAVULANIC ACID: THERMODYNAMIC AND ELECTRONIC STUDY by Granato, Ana C., Costa, Edson B., Angelotti, Wagner F. D., Malpass, Geoffroy R. P., Barboza, Marlei, Silva, Albérico B. F. da, Trsic, Milan

“…In the present article the theoretical calculation of thermodynamic parameters for the two main precipitation agents, potassium 2-ethylhexanoate and…”
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COMPARAÇÃO ENTRE FUNCIONAIS DE DENSIDADE NO ESTUDO DE PROPRIEDADES ELETRÔNICAS DE DERIVADOS DA ARTEMISININA by Victor H. S. C. Batista, Ana C. Granato, Wagner F. D. Angelotti

“…The present paper demonstrates the application of functional GGA hybrids, with long-range corrections, for the calculation of the electronic properties of…”
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Diffusion Monte Carlo investigation of electronic structure properties for 13-atom alkali metal clusters by Angelotti, Wagner F.D., Haiduke, Roberto L.A., da Silva, Albérico B.F.

“…[Display omitted] Electronic structure properties of 13-atom icosahedral alkali metal clusters (X13, X = Li, Na, K, Rb, and Cs) were investigated with the…”
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COMPARISON OF DENSITY FUNCTIONAL IN THE STUDY OF ELECTRONIC PROPERTIES OF ARTEMISININ DERIVATIVES by Batista, Victor H. S. C., Granato, Ana C., Angelotti, Wagner F. D.

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