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A DFT study of the adsorption of glycine in the interlayer space of montmorillonite

artículo científico publicado en 2017

A Tuned LRC-DFT Design of Ambipolar Diketopyrrolopyrrole-Containing Quinoidal Molecules Interesting for Molecular Electronics.

artículo científico publicado en 2013

Compressibility of 2M1 muscovite-phlogopite series minerals

scientific article published on 12 November 2019

DFT research on the dehydroxylation reaction of pyrophyllite 2. Characterization of reactants, intermediates, and transition states along the reaction path.

artículo científico publicado en 2008

DFT study of the mechanism of the reaction of aminoguanidine with methylglyoxal

artículo científico publicado en 2014

Exploring the rehydroxylation reaction of pyrophyllite by ab initio molecular dynamics.

artículo científico publicado en 2010

Influence of the alkyl and alkoxy side chains on the electronic structure and charge-transport properties of polythiophene derivatives

scientific article published on 26 April 2011

Quantum mechanical calculations useful for determining the mechanism of action of fosfomycin

artículo científico publicado en 1983

Quantum mechanical study and nuclear magnetic resonance measurements of some alpha-arylcarboxyalkyl acids as anti-inflammatory agents.

artículo científico publicado en 1989

Self-consistent field-molecular orbital (SCF-MO) calculations and nuclear magnetic resonance measurements for fosfomycin and related compounds

scientific article published on 01 September 1987

Theoretical study of the gas-phase thermolysis of 3-methyl-1,2,4,5-tetroxane

artículo científico publicado en 2014

Theoretical study of the hydrogen bonding and infrared spectroscopy in the cis-vacant polymorph of dioctahedral 2:1 phyllosilicates

artículo científico publicado en 2014

Theoretical study on the influence of the Mg2+ and Al3+ octahedral cations on the vibrational spectra of the hydroxy groups of dioctahedral 2:1 phyllosilicate models

artículo científico publicado en 2014

Vibrations of H+(D+) in stoichiometric LiNbO3 single crystal.

artículo científico publicado en 2011

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