| 1 |
Explicit Aqueous Solvation Treatment of Epinephrine from Car-Parrinello Molecular Dynamics: Effect of Hydrogen Bonding on the Electronic Absorption Spectrum
Neto APV, Machado DFS, Lopes TO, Camargo AJ, de Oliveira HCB
Journal of Physical Chemistry B, 122(35), 8439, 2018 |
| 2 |
4-Component correlated all-electron study on Eka-actinium Fluoride (E121F) including Gaunt interaction: Accurate analytical form, bonding and influence on rovibrational spectra
Amador DHT, de Oliveira HCB, Sambrano JR, Gargano R, de Macedo LGM
Chemical Physics Letters, 662, 169, 2016 |
| 3 |
Stereodirectional Origin of anti-Arrhenius Kinetics for a Tetraatomic Hydrogen Exchange Reaction: Born-Oppenheimer Molecular Dynamics for OH plus HBr
Coutinho ND, Aquilanti V, Silva VHC, Camargo AJ, Mundim KC, de Oliveira HCB
Journal of Physical Chemistry A, 120(27), 5408, 2016 |
| 4 |
Effect of the Methanol Molecule on the Stabilization of C18H18O4 Crystal: Combined Theoretical and Structural Investigation
Sallum LO, Napolitano HB, Carvalho PD, Cidade AF, de Aquino GLB, Coutinho ND, Camargo AJ, Ellena J, de Oliveira HCB, Silva VHC
Journal of Physical Chemistry A, 118(43), 10048, 2014 |
| 5 |
Uniform description of non-Arrhenius temperature dependence of reaction rates, and a heuristic criterion for quantum tunneling vs classical non-extensive distribution
Silva VHC, Aquilanti V, de Oliveira HCB, Mundim KC
Chemical Physics Letters, 590, 201, 2013 |
| 6 |
Calculation of MP2 and Coupled-Cluster Molecular Properties Using the q-Integral Method
de Oliveira HCB, Rangel FC, Esteves CS, Vieira FMC, Mundim KC
Journal of Physical Chemistry A, 113(52), 14691, 2009 |
| 7 |
Theoretical study of the lowest electronic transitions of sulfur-bearing mesoionic compounds in gas-phase and in dimethyl sulfoxide
Fonseca TL, de Oliveira HCB, Castro MA
Chemical Physics Letters, 457(1-3), 119, 2008 |
| 8 |
Static and dynamic first hyperpolarizabilities of azo-enaminone isomers
Fonseca TL, Castro MA, de Oliveira HCB, Cunha S
Chemical Physics Letters, 442(4-6), 259, 2007 |
| 9 |
Modeling diatomic potential energy curves through the generalized exponential function
Esteves CS, de Oliveira HCB, Ribeiro L, Gargano R, Mundim KC
Chemical Physics Letters, 427(1-3), 10, 2006 |
| 10 |
MP2 static first hyperpolarizability of azo-enaminone isomers
Fonseca TL, de Oliveira HCB, Amaral OAV, Castro MA
Chemical Physics Letters, 413(4-6), 356, 2005 |
