do Monte SA - Search Results

1

CASSCF and multireference CI with singles and doubles study of low-lying valence and Rydberg states of 2H-tetrazole.

de Souza MA, Ventura E, Araújo RC, Ramos MN, do Monte SA. de Souza MA, et al. Among authors: do monte sa. J Comput Chem. 2009 May;30(7):1075-81. doi: 10.1002/jcc.21133. J Comput Chem. 2009. PMID: 18942735

2

A theoretical study of hydrogen complexes of the XH-pi type between propyne and HF, HCL or HCN.

Tavares AM, da Silva WL, Lopes KC, Ventura E, Araújo RC, do Monte SA, da Silva JB, Ramos MN. Tavares AM, et al. Among authors: do monte sa. Spectrochim Acta A Mol Biomol Spectrosc. 2006 May 15;64(2):412-7. doi: 10.1016/j.saa.2005.07.038. Epub 2005 Dec 5. Spectrochim Acta A Mol Biomol Spectrosc. 2006. PMID: 16330245

3

An ab initio study of the C2H2-HF, C2H(CH3)-HF and C2(CH3)2-HF hydrogen-bonded complexes.

Ramos MN, Lopes KC, Silva WL, Tavares AM, Castriani FA, do Monte SA, Ventura E, Araújo RC. Ramos MN, et al. Among authors: do monte sa. Spectrochim Acta A Mol Biomol Spectrosc. 2006 Feb;63(2):383-90. doi: 10.1016/j.saa.2005.05.024. Epub 2006 Jan 19. Spectrochim Acta A Mol Biomol Spectrosc. 2006. PMID: 16427352

4

A theoretical prediction of stability in hydrogen-bonded complexes formed between oxirane and oxetane rings with HX (X=F and Cl).

Ferreira FC, Oliveira BG, Ventura E, do Monte SA, Braga CF, Araújo RC, Ramos MN. Ferreira FC, et al. Among authors: do monte sa. Spectrochim Acta A Mol Biomol Spectrosc. 2006 May 1;64(1):156-60. doi: 10.1016/j.saa.2005.07.010. Epub 2006 Mar 13. Spectrochim Acta A Mol Biomol Spectrosc. 2006. PMID: 16531103

5

Dissociation of ground and nsigma* states of CF3Cl using multireference configuration interaction with singles and doubles and with multireference average quadratic coupled cluster extensivity corrections.

Lucena JR, Ventura E, do Monte SA, Araújo RC, Ramos MN, Fausto R. Lucena JR, et al. Among authors: do monte sa. J Chem Phys. 2007 Oct 28;127(16):164320. doi: 10.1063/1.2800020. J Chem Phys. 2007. PMID: 17979351

6

Matrix isolation FTIR spectroscopic and theoretical study of 3,3-dichloro-1,1,1-trifluoropropane (HCFC-243).

Lucena JR Jr, Sharma A, Reva ID, Araújo RM, Ventura E, do Monte SA, Braga CF, Ramos MN, Fausto R. Lucena JR Jr, et al. Among authors: do monte sa. J Phys Chem A. 2008 Nov 20;112(46):11641-8. doi: 10.1021/jp807388a. Epub 2008 Oct 29. J Phys Chem A. 2008. PMID: 18959390

7

Ab initio and DFT conformational study on N-nitrosodiethylamine, (C2H5)2N-N=O.

do Monte SA, de Andrade RB, Ventura E, de Santana SR. do Monte SA, et al. J Mol Model. 2012 Jan;18(1):339-50. doi: 10.1007/s00894-011-1079-3. Epub 2011 Apr 28. J Mol Model. 2012. PMID: 21523530

8

Matrix isolation infrared spectroscopic and theoretical study of 1,1,1-trifluoro-2-chloroethane (HCFC-133a).

Rodrigues GP, Lucena JR Jr, Ventura E, do Monte SA, Reva I, Fausto R. Rodrigues GP, et al. Among authors: do monte sa. J Chem Phys. 2013 Nov 28;139(20):204302. doi: 10.1063/1.4832376. J Chem Phys. 2013. PMID: 24289349

9

Accurate calculation of the ionization energies of the chlorine lone pairs in 1,1,1-trifluoro-2-chloroethane (HCFC-133a).

Rodrigues GP, Lucena JR Jr, Ventura E, do Monte SA. Rodrigues GP, et al. Among authors: do monte sa. J Mol Model. 2014 Sep;20(9):2393. doi: 10.1007/s00894-014-2393-3. Epub 2014 Aug 19. J Mol Model. 2014. PMID: 25135066

10

Dynamic effects dictate the mechanism and selectivity of dehydration-rearrangement reactions of protonated alcohols [Me2 (R)CCH(OH2 )Me](+) (R=Me, Et, iPr) in the gas phase.

de Souza MA, Ventura E, do Monte SA, Riveros JM, Longo RL. de Souza MA, et al. Among authors: do monte sa. Chemistry. 2014 Oct 13;20(42):13742-54. doi: 10.1002/chem.201402617. Epub 2014 Sep 1. Chemistry. 2014. PMID: 25179304

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