Gargano R - Search Results

1

Synthesis, characterization, and computational study of the supramolecular arrangement of a novel cinnamic acid derivative.

Oliveira SS, Santin LG, Almeida LR, Malaspina LA, Lariucci C, Silva JF, Fernandes WB, Aquino GL, Gargano R, Camargo AJ, Napolitano HB. Oliveira SS, et al. Among authors: gargano r. J Mol Model. 2017 Feb;23(2):35. doi: 10.1007/s00894-016-3203-x. Epub 2017 Jan 24. J Mol Model. 2017. PMID: 28120118

2

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: gargano r. 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

3

Structure and electronic properties of azadirachtin.

de Castro EA, de Oliveira DA, Farias SA, Gargano R, Martins JB. de Castro EA, et al. Among authors: gargano r. J Mol Model. 2014 Feb;20(2):2084. doi: 10.1007/s00894-014-2084-0. Epub 2014 Feb 9. J Mol Model. 2014. PMID: 24509732

4

Alternative analytical forms to model diatomic systems based on the deformed exponential function.

da Fonsêca JE, de Oliveira HC, da Cunha WF, Gargano R. da Fonsêca JE, et al. Among authors: gargano r. J Mol Model. 2014 Jul;20(7):2297. doi: 10.1007/s00894-014-2297-2. Epub 2014 Jun 18. J Mol Model. 2014. PMID: 24939465

5

A detailed reactive cross section study of X + Li2 → Li + LiX, with X = H, D, T, and Mu.

da Cunha WF, Leal LA, da Cunha TF, e Silva GM, Martins JB, Gargano R. da Cunha WF, et al. Among authors: gargano r. J Mol Model. 2014 Jul;20(7):2315. doi: 10.1007/s00894-014-2315-4. Epub 2014 Jul 6. J Mol Model. 2014. PMID: 24997613

6

Computational study of Th(4+) and Np(4+) hydration and hydrolysis of Th(4+) from first principles.

Amador DH, Sambrano JR, Gargano R, de Macedo LG. Amador DH, et al. Among authors: gargano r. J Mol Model. 2017 Mar;23(3):69. doi: 10.1007/s00894-017-3252-9. Epub 2017 Feb 14. J Mol Model. 2017. PMID: 28197840

7

The interaction of CCl₄ with Ng (Ng = He, Ne, Ar), O₂, D₂O and ND₃: rovibrational energies, spectroscopic constants and theoretical calculations.

de Oliveira RM, Roncaratti LF, de Macedo LG, Gargano R. de Oliveira RM, et al. Among authors: gargano r. J Mol Model. 2017 Mar;23(3):87. doi: 10.1007/s00894-017-3269-0. Epub 2017 Feb 21. J Mol Model. 2017. PMID: 28224331

8

Erratum to: Computational study of Th⁴⁺ and Np⁴⁺ hydration and hydrolysis of Th⁴⁺ from first principles.

Amador DH, Sambrano JR, Gargano R, de Macedo LG. Amador DH, et al. Among authors: gargano r. J Mol Model. 2017 Apr;23(4):100. doi: 10.1007/s00894-017-3293-0. J Mol Model. 2017. PMID: 28251347 No abstract available.

9

Quantum Monte Carlo with density matrix: potential energy curve derived properties.

Bonfim VS, Borges NM, Martins JB, Gargano R, Politi JR. Bonfim VS, et al. Among authors: gargano r. J Mol Model. 2017 Apr;23(4):104. doi: 10.1007/s00894-017-3272-5. Epub 2017 Mar 7. J Mol Model. 2017. PMID: 28271286

10

Quantum isotope effects on the H+Li₂ reaction.

da Cunha TF, Rivera Vila HV, Ferreira da Cunha W, de Macedo LG, Gargano R. da Cunha TF, et al. Among authors: gargano r. J Mol Model. 2017 Apr;23(4):116. doi: 10.1007/s00894-017-3289-9. Epub 2017 Mar 13. J Mol Model. 2017. PMID: 28289959

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