Search Results - "Custodio, Rogério"

Systematic Convergence of the Numerical Taylor Series to the Best Standard and Its Potential Implication for the Development of Composite Methods by Chinini, Guilherme Luiz, Custodio, Rogério

“…The numerical Taylor series is used as an alternative to systematically converge to a high-level calculation showing that it has the potential to be used in…”
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Comparative assessment of the direct and isodesmic methods for pKa calculation of monocarboxylic acids using density functional theory by Ribeiro Dutra, Felipe, Custodio, Rogério

“…[Display omitted] •Direct and isodesmic methods for pKa calculations with absolute errors below 0.5 units.•Assessment of 24 functionals, climbing Jacob’s…”
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Assessment of a composite method based on selected density functional theory methods and complete basis set extrapolation formulas by Chinini, Guilherme Luiz, Custodio, Rogério

“…Extrapolation formulas based on power and exponential formulas, as well as alternatives from a Taylor series, were tested and used with density functional…”
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Partial combination of composite strategy and the B3LYP functional for the calculation of enthalpies of formation by Caldeira, Mariana Toretti, Custodio, Rogério

“…The B3LYP functional was re-optimized using partially composite methods for the calculation of standard enthalpies of formation. Two initial methods…”
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On the role of vibrational selective scaling for the calculation of enthalpies of formation using a composite method by da Rocha, Nicola Leone, Custodio, Rogério

“…Single vibrational scaling factors for the calculation of enthalpies of formation at a given level of theory are widely used and statistically correct…”
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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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Assessment of pK a Determination for Monocarboxylic Acids with an Accurate Theoretical Composite Method: G4CEP by de Souza Silva, Cleuton, Custodio, Rogério

“…For 22 monoprotic acids, pK a values were calculated using the G4CEP composite theory. The solvation effect was included considering the continuous SMD…”
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Design of a New Molecularly Imprinted Polymer Selective for Hydrochlorothiazide Based on Theoretical Predictions Using Gibbs Free Energy by Barros, Leonardo A., Custodio, Rogério, Rath, Susanne

“…A molecularly imprinted polymer (MIP) for the diuretic drug hydrochlorothiazide (HCTZ) based on theoretical predictions was developed. Molecular modeling…”
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A SIMPLIFIED ROUTE TO OBTAIN THE HARTREE AND HARTREE-FOCK EQUATIONS by Custodio, Rogério

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Reply to the “Comment on ‘On the Accuracy of the Direct Method to Calculate pK a from Electronic Structure Calculations’” by Ribeiro Dutra, Felipe, de Souza Silva, Cleuton, Custodio, Rogério

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G3(MP2)//B3-SBK: A revision of a composite theory for calculations of thermochemical properties including some non-transition elements beyond the fourth period by Leal, Régis Casimiro, Custodio, Rogério

“…[Display omitted] •The G3(MP2)//B3-SBK method can achieve accuracy compatible to the G3(MP2)//B3 all-electron version.•Inclusion of molecules containing Sn and…”
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Assessment of a numeric variational method for the solution of confined multielectron atoms by de Morais, Guilherme de Souza Tavares, Custodio, Rogério

“…The confinement of atoms in impenetrable spherical boxes at the Hartree-Fock level was evaluated using a non-uniform fixed-grid variational method defined by a…”
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Empirical corrections in the G3X and G3X(CCSD) theories combined with a compact effective pseudopotential by Silva, Cleuton de Souza, Custodio, Rogério

“…The G3X-CEP and G3X(CCSD)-CEP composite methods were developed by combining a compact effective pseudopotential (CEP) with the G3X and G3X(CCSD) all-electron…”
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Fully Anharmonic Vibrational Resonance Raman Spectrum of Diatomic Systems by Costa, Gustavo J, Borin, Antonio C, Custodio, Rogério, Vidal, Luciano N

“…A study is presented on the resonance Raman (RR) spectrum based on fully anharmonic wave functions and energies obtained from ab initio multireference…”
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An energetic analysis of the Diels-Alder endo:exo selectivity reaction by using composite methods by Leal, Régis Casimiro, Pereira, Douglas Henrique, Custodio, Rogério

“…[Display omitted] •The endo rule cannot be followed in some of the reactions discussed.•The G3(MP2) and G3(MP2)-CEP agree well with the…”
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W1CEP theory for computational thermochemistry by Heerdt, Gabriel, Pereira, Douglas Henrique, Custodio, Rogério, Morgon, Nelson Henrique

“…[Display omitted] •W1 theory was modified by incorporating the compact effective potential (CEP) – W1CEP.•The use of the CEP was done while preserving the…”
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Determination of Enthalpies of Formation of Fatty Acids and Esters by Density Functional Theory Calculations with an Empirical Correction by Silva, Marcos V. D, Custodio, Rogério, Reis, Miria Hespanhol Miranda

“…Scarcity of reliable thermochemical data of biodiesel molecules motivated the use of computational calculations to accurately predict standard enthalpies of…”
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Theoretical study of the internal rotational barriers of fluorine, chlorine, bromine, and iodine-substituted ethanes by de Aguiar Filho, Sílvio Quintino, Costa, Adão Marcos Ferreira, Ribeiro, Igor Hernandes Santos, Custodio, Rogério, Pereira, Douglas Henrique

“…[Display omitted] •Opposite convergence of rotational barriers for ethanes substituted by Fluorine and Chlorine.•The inclusion corrections increased the…”
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Electroactive Properties of 1-propyl-3-methylimidazolium Ionic Liquid Covalently Bonded on Mesoporous Silica Surface: Development of an Electrochemical Sensor Probed for NADH, Dopamine and Uric Acid Detection by Maroneze, Camila M., Rahim, Abdur, Fattori, Natália, da Costa, Luiz P., Sigoli, Fernando A., Mazali, Italo O., Custodio, Rogério, Gushikem, Yoshitaka

“…A hybrid organic-inorganic porous material was successfully prepared through chemical modification of a non-ordered mesoporous silica, obtained by the sol-gel…”
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Double ionization energies of HCl, HBr, Cl2 and Br2 molecules: An MRCI study by Streit, Lívia, Machado, Francisco B.C., Custodio, Rogério

“…[Display omitted] ► Double ionization energies for HCl, HBr, Cl2 and Br2 are calculated using CASSCF/MRCI. ► Agreement with experimental data is achieved with…”
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