List of works - Leonid Gorb - Paulina

List of works by Leonid Gorb

A density functional theory study of simplest nanocomposites formed by graphene oxide and polyvinyl alcohol: geometry, interaction energy and vibrational spectrum

scientific article published on 25 June 2020

A quantum chemical based toxicity study of estimated reduction potential and hydrophobicity in series of nitroaromatic compounds.

scientific article

An effect of nitrogen incorporation on the structure and properties of amorphous SiC: First-principles molecular dynamics simulations

scientific article published in 2022

Can the Gibbs Free Energy of Adsorption Be Predicted Efficiently and Accurately: An M05-2X DFT Study ⬇️

scientific article published on March 24, 2011

Entropy versus aromaticity in the conformational dynamics of aromatic rings ⬇️

scientific article published on November 22, 2012

Genome sequence analysis suggests coevolution of the DIS, SD, and Psi hairpins in HIV-1 genomes

scientific article published in 2022

In vivo toxicity of nitroaromatics: A comprehensive quantitative structure-activity relationship study

scientific article

Interaction of 2′-Deoxyadenosine with cis-2-Butene-1,4-dial: Computational Approach to Analysis of Multistep Chemical Reactions ⬇️

scientific article published on February 27, 2012

Nucleic Acid Bases in Anionic 2′-Deoxyribonucleotides: A DFT/B3LYP Study of Structures, Relative Stability, and Proton Affinities ⬇️

scientific article published on March 4, 2013

Predictions of Gibbs Free Energies for the Adsorption of Polyaromatic and Nitroaromatic Environmental Contaminants on Carbonaceous Materials: Efficient Computational Approach ⬇️

scientific article published on September 4, 2012

d(A)3d(T)3 and d(G)3d(C)3 B-DNA mini-helixes: the DFT/M06-2x and DFT/B97-D3 comparison of geometrical and energetic characteristics.

scientific article published on 26 September 2017

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