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Page 1
"Transitivity": A Code for Computing Kinetic and Related Parameters in Chemical Transformations and Transport Phenomena.
Molecules. 2019 Sep 25;24(19):3478. doi: 10.3390/molecules24193478.
Molecules. 2019.
PMID: 31557893
Free PMC article.
Deformed transition-state theory: Deviation from Arrhenius behavior and application to bimolecular hydrogen transfer reaction rates in the tunneling regime.
Carvalho-Silva VH, Aquilanti V, de Oliveira HC, Mundim KC.
Carvalho-Silva VH, et al. Among authors: mundim kc.
J Comput Chem. 2017 Jan 30;38(3):178-188. doi: 10.1002/jcc.24529. Epub 2016 Nov 17.
J Comput Chem. 2017.
PMID: 27859380
Item in Clipboard
Alternative approach to calculate two-center overlap matrix through deformed exponential function.
Rangel FC, Mamiya AA, de Oliveira HC, Vieira FM, Mundim KC.
Rangel FC, et al. Among authors: mundim kc.
J Phys Chem A. 2013 Aug 1;117(30):6622-8. doi: 10.1021/jp401631a. Epub 2013 Jul 17.
J Phys Chem A. 2013.
PMID: 23815463
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Stereodirectional Origin of anti-Arrhenius Kinetics for a Tetraatomic Hydrogen Exchange Reaction: Born-Oppenheimer Molecular Dynamics for OH + HBr.
Coutinho ND, Aquilanti V, Silva VH, Camargo AJ, Mundim KC, de Oliveira HC.
Coutinho ND, et al. Among authors: mundim kc.
J Phys Chem A. 2016 Jul 14;120(27):5408-17. doi: 10.1021/acs.jpca.6b03958. Epub 2016 May 26.
J Phys Chem A. 2016.
PMID: 27205872
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Fully relativistic rovibrational energies and spectroscopic constants of the lowest X:(1)0(+)g, A':(1)2( u ), A:(1)1 ( u ), B':(1)0(-)u and B:(1)0(+)u states of molecular chlorine.
Machado DF, Silva VH, Esteves CS, Gargano R, Macedo LG, Mundim KC, de Oliveira HC.
Machado DF, et al. Among authors: mundim kc.
J Mol Model. 2012 Sep;18(9):4343-8. doi: 10.1007/s00894-012-1429-9. Epub 2012 May 12.
J Mol Model. 2012.
PMID: 22581059
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An alternative interpretation of the ultracold methylhydroxycarbene rearrangement mechanism: cooperative effects.
Morais SF, Mundim KC, Ferreira DA.
Morais SF, et al. Among authors: mundim kc.
Phys Chem Chem Phys. 2015 Mar 21;17(11):7443-8. doi: 10.1039/c4cp05842a.
Phys Chem Chem Phys. 2015.
PMID: 25704594
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Stereodynamical Origin of Anti-Arrhenius Kinetics: Negative Activation Energy and Roaming for a Four-Atom Reaction.
Coutinho ND, Silva VH, de Oliveira HC, Camargo AJ, Mundim KC, Aquilanti V.
Coutinho ND, et al. Among authors: mundim kc.
J Phys Chem Lett. 2015 May 7;6(9):1553-8. doi: 10.1021/acs.jpclett.5b00384. Epub 2015 Apr 13.
J Phys Chem Lett. 2015.
PMID: 26263312
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