Systematic Theoretical Study of Non-nuclear Electron Density Maxima in Some Diatomic Molecules
Terrabuio, Luiz A, Teodoro, Tiago Q, Rachid, Marina G, Haiduke, Roberto L. A
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (10.10.2013)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (10.10.2013)
Get full text
Journal Article
Accurate Rate Constants for the Forward and Reverse H + CO ↔ HCO Reactions at the High-Pressure Limit
Vichietti, Rafael M, Machado, Francisco B. C, Haiduke, Roberto L. A
Published in ACS omega (22.09.2020)
Published in ACS omega (22.09.2020)
Get full text
Journal Article
The Devil's Triangle of Kohn-Sham density functional theory and excited states
Mendes, Rodrigo A, Haiduke, Roberto L A, Bartlett, Rodney J
Published in The Journal of chemical physics (21.02.2021)
Published in The Journal of chemical physics (21.02.2021)
Get more information
Journal Article
An Atomic Charge−Charge Flux−Dipole Flux Atom-in-Molecule Decomposition for Molecular Dipole-Moment Derivatives and Infrared Fundamental Intensities
Haiduke, Roberto L. A, Bruns, Roy E
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (24.03.2005)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (24.03.2005)
Get full text
Journal Article
A Proposal for the Mechanism of the CH + CO2 Reaction
Vichietti, Rafael M, Spada, Rene F. K, da Silva, Albérico B. F, Machado, Francisco B. C, Haiduke, Roberto L. A
Published in ACS omega (29.10.2019)
Published in ACS omega (29.10.2019)
Get full text
Journal Article
Investigating the Nature of Noble Gas−Copper Bonds by the Quantum Theory of Atoms in Molecules
Rodrigues, Eduardo F. F, de Sá, Eduardo L, Haiduke, Roberto L. A
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (22.04.2010)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (22.04.2010)
Get full text
Journal Article
Accurate rate constants for elementary reactions of molecular hydrogen and carbon monoxide mixtures and the role of the H2 rich environment
Vichietti, Rafael M., Spada, Rene F. K., Machado, Francisco B. C., Haiduke, Roberto L. A.
Published in Journal of molecular modeling (01.08.2022)
Published in Journal of molecular modeling (01.08.2022)
Get full text
Journal Article
Tunneling Enhancement of the Gas-Phase CH + CO2 Reaction at Low Temperature
Nuñez-Reyes, Dianailys, Hickson, Kevin M, Loison, Jean-Christophe, Spada, Rene F. K, Vichietti, Rafael M, Machado, Francisco B. C, Haiduke, Roberto L. A
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (24.12.2020)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (24.12.2020)
Get full text
Journal Article
Quantum theory of atoms in molecules/charge-charge flux-dipole flux models for fundamental vibrational intensity changes on H-bond formation of water and hydrogen fluoride
Silva, Arnaldo F, Richter, Wagner E, Terrabuio, Luiz A, Haiduke, Roberto L A, Bruns, Roy E
Published in The Journal of chemical physics (28.02.2014)
Published in The Journal of chemical physics (28.02.2014)
Get more information
Journal Article
An atom in molecules study of infrared intensity enhancements in fundamental donor stretching bands in hydrogen bond formation
Terrabuio, Luiz A, Richter, Wagner E, Silva, Arnaldo F, Bruns, Roy E, Haiduke, Roberto L A
Published in Physical chemistry chemical physics : PCCP (07.12.2014)
Published in Physical chemistry chemical physics : PCCP (07.12.2014)
Get full text
Journal Article
Quantum Theory of Atoms in Molecules Charge−Charge Flux−Dipole Flux Models for the Infrared Intensities of X2CY (X = H, F, Cl; Y = O, S) Molecules
Faria, Sergio H. D. M, da Silva, João Viçozo, Haiduke, Roberto L. A, Vidal, Luciano N, Vazquez, Pedro A. M, Bruns, Roy E
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (16.08.2007)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (16.08.2007)
Get full text
Journal Article
QTAIM Charge−Charge Flux−Dipole Flux Models for the Infrared Fundamental Intensities of the Fluorochloromethanes
da Silva, João Viçozo, Haiduke, Roberto L. A, Bruns, Roy E
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (13.04.2006)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (13.04.2006)
Get full text
Journal Article
QTAIM Charge−Charge Flux−Dipole Flux Models for the Infrared Fundamental Intensities of Difluoro- and Dichloroethylenes
Viçozo da Silva, João, Faria, Sérgio H. D. M, Haiduke, Roberto L. A, Bruns, Roy E
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (25.01.2007)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (25.01.2007)
Get full text
Journal Article
Relativistic effects on inversion barriers of pyramidal group 15 hydrides
Santiago, Régis T., Haiduke, Roberto L. A.
Published in International journal of quantum chemistry (15.07.2018)
Published in International journal of quantum chemistry (15.07.2018)
Get full text
Journal Article