Search Results - "Politi, José R. S."

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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BTEX adsorption on TiO2 anatase and rutile surfaces: DFT functionals by dos Reis Vargas, Marcos, de Castro, Elton A. S., Politi, José R. dos S., Gargano, Ricardo, Martins, João B. L.

“…Benzene, toluene, ethylbenzene, and xylenes are volatile hydrocarbons known as BTEX, which present concerns about environmental problems. Density functional…”
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Computational analysis of vibrational frequencies and rovibrational spectroscopic constants of hydrogen sulfide dimer using MP2 and CCSD(T) by Martins, João B.L., Quintino, Rabeshe P., Politi, José R. dos S., Sethio, Daniel, Gargano, Ricardo, Kraka, Elfi

“…Previous studies have shown that the weakly bonded H2S dimer demands high level quantum chemical calculations to reproduce experimental values. We investigated…”
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Theoretical Study of CH4−CH4, CHF3−CH4, CH4−H2O, and CHF3−H2O Dimers by Martins, João B. L, Politi, José R. S, Garcia, Edgardo, Vilela, Alessandra F. A, Gargano, Ricardo

“…We have studied systems with typical hydrogen bonding and others with interaction involving hydrogen. CH4−CH4, CH4−H2O, CHF3−CH4, and CHF3−H2O dimers were…”
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Methanol, ethanol, propanol, and butanol adsorption on H-ZSM-5 zeolite: an ONIOM study by Costa, Rogério J., Castro, Elton A. S., Politi, José R. S., Gargano, Ricardo, Martins, João B. L.

“…The search for renewable raw materials less harmful to the environment, such as methanol, ethanol, 1-propanol, and 1-butanol has become attractive. These…”
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ONIOM study of dissociated hydrogen and water on ZnO surface by Martins, João B. L., Taft, Carlton A., Longo, Elson, de Castro, Elton A. S., da Cunha, Wiliam F., Politi, José R. S., Gargano, Ricardo

“…ONIOM calculations using CCSD theory have been performed to study the dissociation of hydrogen and water molecules on ZnO surface. Three different cluster…”
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Rovibrational energy and spectroscopic constant calculations of CH4⋯CH4, CH4⋯H2O, CH4⋯CHF3, and H2O⋯CHF3 dimers by Cunha, Wiliam F, Gargano, Ricardo, Garcia, Edgardo, Politi, José R S, Albernaz, Alessandra F, Martins, João B L

“…In this work, we performed a thorough investigation of potential energy curves, rovibrational spectra, and spectroscopic constants for dimers whose…”
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Lateral interaction and spectroscopic constants of CO adsorbed on ZnO by de Lima, Ítalo P., Politi, José R. dos S., Gargano, Ricardo, Martins, João B. L.

“…The adsorption of carbon monoxide on a six-layer supercell ZnO( 10 1 ¯ 0 ) was studied using DFT with periodic methodology, PW91 as functional and plane waves…”
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Rovibrational energy and spectroscopic constant calculations of CH 4 ⋯ CH 4, CH 4 ⋯ H 2 O, CH 4 ⋯ CHF 3, and H 2 O ⋯ CHF 3 dimers by Cunha, Wiliam F., Gargano, Ricardo, Garcia, Edgardo, Politi, José R. S., Albernaz, Alessandra F., Martins, João B. L.

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Rovibrational energy and spectroscopic constant calculations of CH 4 ⋯ CH4, CH 4 ⋯ H2 O, CH 4 ⋯ CHF3, and H 2O ⋯ CHF3 dimers by Cunha, Wiliam F., Gargano, Ricardo, Garcia, Edgardo, Politi, José R. S., Albernaz, Alessandra F., Martins, João B. L.

“…In this work, we performed a thorough investigation of potential energy curves, rovibrational spectra, and spectroscopic constants for dimers whose…”
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Theoretical Study of CH 4 −CH 4 , CHF 3 −CH 4 , CH 4 −H 2 O, and CHF 3 −H 2 O Dimers by Martins, João B. L., Politi, José R. S., Garcia, Edgardo, Vilela, Alessandra F. A., Gargano, Ricardo

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BTEX adsorption on TiO 2 anatase and rutile surfaces: DFT functionals by Dos Reis Vargas, Marcos, de Castro, Elton A S, Politi, José R Dos S, Gargano, Ricardo, Martins, João B L

“…Benzene, toluene, ethylbenzene, and xylenes are volatile hydrocarbons known as BTEX, which present concerns about environmental problems. Density functional…”
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Theoretical studies on the stability of N-methylformamide in both liquid and gas phases by Cordeiro, João M.M., Cordeiro, Maria A.M., Bôsso, Antônio R.S.A., Politi, José R.S.

“…Ab initio (restricted Hartree–Fock and DFT) and molecular mechanics calculations at MM2 level were performed for N-methylformamide (NMF) molecule and for three…”
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Synthesis, structure and properties of the mixed-ligand tungsten(II) complex [WBr 2(CO) 3(tmpymt)] (tmpymt = 1,4,6-trimethylpyrimidine-2-thione) by Falcomer, Viviane A.S., Lemos, Sebastião S., Politi, José R.S., Casagrande, Gleison A., Lang, Ernesto S., Burrow, Robert A.

“…In the mononuclear seven-coordinated complex [WBr 2(CO) 3(tmpymt)]·C 3H 6O the W II atom adopts a distorted capped trigonal prism (CTP) geometry. The…”
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