List of works - Silmar A do Monte

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

scientific article published on 13 March 2006

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

scientific article published on 5 December 2005

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

scientific article published on 28 April 2011

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

scientific article published on 19 August 2014

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

scientific article published on 19 January 2006

Assessment of density-functionals for describing the X(-) + CH3ONO2 gas-phase reactions with X = F, OH, CH2CN

scientific article published on 01 December 2014

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

scientific article

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

scientific article published on 01 October 2007

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

scientific article published on 01 September 2014

Effect of methylation on relative energies of tautomers and on the intramolecular proton transfer barriers of protonated nitrosamine: A MR-CISD study

scientific article published on 14 July 2015

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

scientific article published in November 2013

Photochemical deactivation process of HCFC-133a (C2H2F3Cl): a nonadiabatic dynamics study

scientific article

Photochemistry of CF3Cl: Quenching of Charged Fragments Is Caused by Nonadiabatic Effects

scientific article published on 21 August 2018

Photochemistry of CH3Cl: Dissociation and CH···Cl Hydrogen Bond Formation

scientific article published on 24 December 2015

Photoinduced Formation of H-Bonded Ion Pair in HCFC-133a

scientific article published on 05 March 2019

Revisiting the concept of the (a)synchronicity of Diels-Alder reactions based on the dynamics of quasiclassical trajectories

scientific article published on 17 November 2015

Spin-Forbidden Branching in the Mechanism of the Intrinsic Haber-Weiss Reaction.

scientific article published on 23 March 2017

The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry

scientific article published on 01 April 2020

List of works by Silmar A do Monte