Search Results - "Porto, Caio M."

The influence of basis sets and ansatze building to quantum computing in chemistry by Porto, Caio M., Nome, Rene Alfonso, Morgon, Nelson H.

“…Context Quantum computing is an exciting area, which has grown at an astonishing rate in the last decade. It is especially promising for the computational and…”
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W2SDD theory for computational thermochemistry: study of the addition of hydrogen halide to propene by Porto, Caio M., Santana, Lucas C., Morgon, Nelson H.

“…The Weizmann-n theories are characterized by a rigorous and well-defined series of ab initio calculations avoiding any empirical correction. W1 and W2 are two…”
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Ammonia quantum tunneling in cold rare-gas He and Ar clusters and factorial design approach for methodology evaluation by Porto, Caio M., Barros, Gabriel de A., Santana, Lucas C., Moralles, Ana C., Morgon, Nelson H.

“…Quantum tunneling of the ammonia inversion motion and energy level splittings in He and Ar clusters were investigated. It was found that the double well…”
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Potential activity of Linezolid against SARS-CoV-2 using electronic and molecular docking study by Morgon, Nelson H., Grandini, Giulia S., Yoguim, Maurício I., Porto, Caio M., Santana, Lucas C., Biswas, Srijit, de Souza, Aguinaldo R.

“…The crescent evolution of a global pandemic COVID-19 and its respiratory syndrome (SARS-Cov-2) has been a constant concern (Ghosh 2021 ; Khan et al. 2021 ;…”
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Kinetics of the reaction of chloromethane with cyano radical by Albernaz, Alessandra F., Porto, Caio M., Morgon, Nelson H.

“…Halocarbons play an important role in combustion and stratospheric chemistry and have been an active subject of many studies for a long time. The six reaction…”
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Analytical approach for the tunneling process in double well potentials using IRC calculations by Porto, Caio M., Morgon, Nelson H.

“…[Display omitted] •A novel strategy to applying the analytical solution of the Schrödinger equation function was developed.•The Schrödinger equation was solved…”
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COMPUTAÇÃO QUÂNTICA EM QUÍMICA by M. Porto, Caio, S. Fonseca, Matheus, de S. T. Morais, Guilherme, J. Villas-Boas, Celso, A. Nome, Rene, Morgon, Nelson H.

“…QUANTUM COMPUTING IN CHEMISTRY. Quantum computing offers transformative potential for quantum chemistry, enabling the exploration of complex molecular…”
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Preparation and Characterization of the β-Cyclodextrin Inclusion Complex with Benzbromarone by Sousa, Iran, Porto, Caio, Bassani, Kátia, Martins, Milene, Pessine, Francisco, Morgon, Nelson

“…Benzbromarone (BZB) is a drug that has diuretic activity and is used in the gout treatment. Its therapeutic efficiency is decreased by its low water solubility…”
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