Publications by authors named "Rogerio Custodio"

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A Preliminary Neural Network-Based Composite Method for Accurate Prediction of Enthalpies of Formation.
Gabriel César Pereira, Rogério Custodio

J Chem Theory Comput· December 2024

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

J Chem Theory Comput· July 2023

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Reply to the "Comment on 'On the Accuracy of the Direct Method to Calculate p from Electronic Structure Calculations'".
Felipe Ribeiro Dutra, Cleuton de Souza Silva, Rogério Custodio

J Phys Chem A· February 2022

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Assessment of a numeric variational method for the solution of confined multielectron atoms.
Guilherme de Souza Tavares de Morais, Rogério Custodio

J Mol Model· June 2021

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

J Chem Theory Comput· April 2021

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On the Accuracy of the Direct Method to Calculate p from Electronic Structure Calculations.
Felipe Ribeiro Dutra, Cleuton de Souza Silva, Rogério Custodio

J Phys Chem A· January 2021

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Assessment of p Determination for Monocarboxylic Acids with an Accurate Theoretical Composite Method: G4CEP.
Cleuton de Souza Silva, Rogério Custodio

J Phys Chem A· September 2019

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Partial combination of composite strategy and the B3LYP functional for the calculation of enthalpies of formation.
Mariana Toretti Caldeira, Rogério Custodio

J Mol Model· February 2019

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Phe-Phe Di-Peptide Nanostructure Self-Assembling Modulated by Luminescent Additives.
Antonio C C Ribeiro, Geovany A Souza, Douglas Henrique Pereira, Diericon S Cordeiro, Ramon S Miranda

ACS Omega· January 2019

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A grid-based variational method to the solution of the Schrödinger equation: the q-exponential and the near Hartree-Fock results for the ground state atomic energies.
Rogério Custodio, Guilherme de Souza Tavares de Morais, Maurício Gustavo Rodrigues

J Mol Model· July 2018

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Fully Anharmonic Vibrational Resonance Raman Spectrum of Diatomic Systems.
Gustavo J Costa, Antonio C Borin, Rogério Custodio, Luciano N Vidal

J Chem Theory Comput· February 2018

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G4CEP: A G4 theory modification by including pseudopotential for molecules containing first-, second- and third-row representative elements.
Cleuton de Souza Silva, Douglas Henrique Pereira, Rogério Custodio

J Chem Phys· May 2016

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G3(MP2)-CEP theory and applications for compounds containing atoms from representative first, second and third row elements of the periodic table.
Douglas Henrique Pereira, Carlos Murilo Romero Rocha, Nelson Henrique Morgon, Rogério Custodio

J Mol Model· August 2015

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An interpretation of the phenol nitration mechanism in the gas phase using G3(MP2)//B3-CEP theory.
Carlos Murilo Romero Rocha, José Augusto Rosário Rodrigues, Paulo José Samenho Moran, Rogério Custodio

J Mol Model· December 2014

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A study of the rotational barriers for some organic compounds using the G3 and G3CEP theories.
Douglas Henrique Pereira, Lucas Colucci Ducati, Roberto Rittner, Rogério Custodio

J Mol Model· April 2014

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Assessment of G3(MP2)∕∕B3 theory including a pseudopotential for molecules containing first-, second-, and third-row representative elements.
Carlos Murilo Romero Rocha, Douglas Henrique Pereira, Nelson Henrique Morgon, Rogério Custodio

J Chem Phys· November 2013

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Simultaneous electroanalytical determination of hydroquinone and catechol in the presence of resorcinol at an SiO2/C electrode spin-coated with a thin film of Nb2O5.
Thiago C Canevari, Leliz T Arenas, Richard Landers, Rogério Custodio, Yoshitaka Gushikem

Analyst· January 2013

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Implementation of pseudopotential in the G3 theory for molecules containing first-, second-, and non-transition third-row atoms.
Douglas Henrique Pereira, Alex Freitas Ramos, Nelson Henrique Morgon, Rogério Custodio

J Chem Phys· July 2011

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Evaluations of the BET, I-point, and α-plot procedures for the routine determination of external specific surface areas of highly dispersed and porous silicas.
Kenneth E Collins, Carol H Collins, Camila M Maroneze, Vanessa Cappovila, Rogério Custodio

Langmuir· January 2011

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A theoretical and spectroscopic study of conformational structures of piroxicam.
Kely Ferreira de Souza, José A Martins, Francisco B T Pessine, Rogério Custodio

Spectrochim Acta A Mol Biomol Spectrosc· February 2010

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Analysis of the segmented contraction of basis functions using density matrix theory.
Rogério Custodio, André Severo Pereira Gomes, Fabrício Ronil Sensato, Júlio Murilo Dos Santos Trevas

J Comput Chem· November 2006

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An investigation of chlorophenol proton affinities and their influence on the biological activity of microorganisms.
Muftah M Basheer, Rogério Custodio, Pedro L O Volpe, Roberto Rittner

J Phys Chem A· February 2006

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Sulfide and sulfoxide oxidations by mono- and diperoxo complexes of molybdenum. A density functional study.
Fabrício R Sensato, Rogério Custodio, E Longo, Vicent S Safont, Juan Andres

J Org Chem· July 2003

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Exact Gaussian expansions of Slater-type atomic orbitals.
André Severo Pereira Gomes, Rogério Custodio

J Comput Chem· July 2002

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