QTCOVI – Theoretical and Computational Chemistry
QTCOVI – Theoretical and Computational Chemistry
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D. Suárez
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Enhancing the resonance light scattering of DNA by Be2+ ions and in combination with other metals
pH-dependent structural changes of arsenic oxoacids in solution and solid phase: Raman spectrometry and computational studies
Speciation of organoarsenicals in aqueous solutions by Raman spectrometry and quantum chemical calculations
New models involving quantum chemical parameters for assessing the chromatographic retention process
On the nature of basic sites on carbon surfaces: An overview
Basic surface oxides on carbon materials: A global view
Infrared spectroscopy of carbon materials: A quantum chemical study of model compounds
On the origin of the endo/exo selectivity in Diels-Alder reactions
Ab initio study of the H-2 elimination from CH2OH+, CH2NH2+, and CH2SH+
Ab initio study of the effect of CH ⋯ O hydrogen bonding on the exo/ endo stereoselectivity of Diels-Alder reactions of 2-substituted-1,3-dienes with sulfur dioxide
Anomeric effect in 1,3-dioxole: A theoretical study
Theoretical analysis of the decomposition of episulfones
SOLVENT EFFECTS ON THE STEREOSELECTIVITY OF KETENE-IMINE CYCLOADDITION REACTIONS
THEORETICAL-STUDY OF THE GAS-PHASE ADDITION OF HF AND HCL TO ETHYLENE - ANALYSIS OF THE CATALYTIC ACTION OF DIMERIC HALIDES
SOLVENT EFFECTS ON HETERO-DIELS-ALDER REACTIONS OF SULFUR-DIOXIDE WITH 1,3-DIENES
ANACAL - A PROGRAM TO CARRY OUT A CONFIGURATIONAL ANALYSIS OF THE WAVE-FUNCTION OF REACTIVE SYSTEMS
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