Publications by authors named "Leonid Gorb"

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Modification of biochar by iron containing adsorption centers as a method to enhance the remediation of perfluorooctanoic (PFOA) and (PFOS) acids from water and soil: a density functional theory study.
Leonid Gorb, Anita Sosnowska, Natalia Bulawska, Danuta Leszczynska, Tomasz Puzyn

J Mol Model· September 2025

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SARS-CoV‑2 RNA's Dual Identity: G‑Quadruplex versus Hairpin.
Alex Nyporko, Ivan Voiteshenko, Margarita Zarudnaya, Vasyl Hurmach, Tetiana Shyryna, Leonid Gorb

ACS Omega· July 2025

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Role of Hydroxyl Radical in the Degradation of ATO: DFT Study.
Liudmyla Sviatenko, Leonid Gorb, Jerzy Leszczynski

J Phys Chem A· November 2024

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5-Amino-1,2,4-triazol-3-one Degradation by Indirect Photolysis: A Density Functional Theory Study.
Liudmyla K Sviatenko, Leonid Gorb, Jerzy Leszczynski

J Phys Chem A· August 2024

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From RNA sequence to its three-dimensional structure: geometrical structure, stability and dynamics of selected fragments of SARS-CoV-2 RNA.
Leonid Gorb, Ivan Voiteshenko, Vasyl Hurmach, Margarita Zarudnaya, Alex Nyporko

NAR Genom Bioinform· June 2024

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Environmental impact of PFAS: Filling data gaps using theoretical quantum chemistry and QSPR modeling.
Michalina Mudlaff, Anita Sosnowska, Leonid Gorb, Natalia Bulawska, Karolina Jagiello

Environ Int· March 2024

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Degradation of NTO induced by superoxide and hydroperoxyl radicals: a comprehensive DFT study.
Liudmyla K Sviatenko, Leonid Gorb, Jerzy Leszczynski

Phys Chem Chem Phys· December 2023

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Expanding the applicability domain of QSPRs for predicting water solubility and vapor pressure of PFAS.
Anita Sosnowska, Michalina Mudlaff, Leonid Gorb, Natalia Bulawska, Szymon Zdybel

Chemosphere· November 2023

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Role of Hydroxyl Radical in Degradation of NTO: DFT Study.
Liudmyla K Sviatenko, Leonid Gorb, Jerzy Leszczynski

J Phys Chem A· October 2023

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Role of Molecular Singlet Oxygen in Photochemical Degradation of NTO: DFT Study.
Liudmyla K Sviatenko, Leonid Gorb, Jerzy Leszczynski

J Phys Chem A· March 2023

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Manifestations of intramolecular H-bonds of CH… O and OH… C type in quercetin molecule: Analysis of IR spectra by mean of density functional theory.
Dmytro M Hovorun, Ivan S Voiteshenko, Leonid Gorb

Spectrochim Acta A Mol Biomol Spectrosc· February 2023

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The structure of DNA fragments: Quantum-chemical modelling.
Leonid Gorb, Oleg V Shishkin, Tetiana Zubatiuk

BBA Adv· February 2023

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Genome sequence analysis suggests coevolution of the DIS, SD, and Psi hairpins in HIV-1 genomes.
Margarita I Zarudnaya, Andriy L Potyahaylo, Iryna M Kolomiets, Leonid G Gorb

Virus Res· November 2022

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Decomposition of 2,4,6-trinitrotoluene (TNT) and 5-nitro-2,4-dihydro-3H-1,2,4-triazol-3-one (NTO) by FeO nanoparticle: density functional theory study.
Leonid Gorb, Mykola Ilchenko, Jerzy Leszczynski

Environ Sci Pollut Res Int· September 2022

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NTO Degradation by Nitroreductase: A DFT Study.
Liudmyla K Sviatenko, Leonid Gorb, Jerzy Leszczynski

J Phys Chem B· August 2022

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Effect of Microenvironment on the Geometrical Structure of d(A) d(T) and d(G) d(C) DNA Mini-Helixes and the Dickerson Dodecamer: A Density Functional Theory Study.
Leonid Gorb, Anatolii Pekh, Alexey Nyporko, Mykola Ilchenko, Anastasiia Golius

J Phys Chem B· October 2020

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A density functional theory study of simplest nanocomposites formed by graphene oxide and polyvinyl alcohol: geometry, interaction energy and vibrational spectrum.
Leonid Gorb, Mykola Ilchenko, Jerzy Leszczynski

J Mol Model· June 2020

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A density functional theory investigation of degradation of Nitroguanidine in the photoactivated triplet state.
Liudmyla K Sviatenko, Leonid Gorb, Jerzy Leszczynski, Danuta Leszczynska, Sergiy I Okovytyy

J Mol Model· December 2019

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Adsorption of nitrogen-containing compounds on hydroxylated α-quartz surfaces.
Oksana Tsendra, A Daniel Boese, Olexandr Isayev, Leonid Gorb, Andrea Michalkova Scott

RSC Adv· November 2019

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Role of Singlet Oxygen in the Degradation of Selected Insensitive Munitions Compounds: A Comprehensive, Quantum Chemical Investigation.
Liudmyla K Sviatenko, Leonid Gorb, Danuta Leszczynska, Sergiy I Okovytyy, Manoj K Shukla

J Phys Chem A· September 2019

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Temperature-induced phase transitions in the rock-salt type SiC: a first-principles study.
V I Ivashchenko, P E A Turchi, Leonid Gorb, Jerzy Leszczynski, N R Medukh

J Phys Condens Matter· August 2019

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Diffusion of energetic compounds through biological membrane: Application of classical MD and COSMOmic approximations.
Anastasiia Golius, Leonid Gorb, Olexander Isayev, Jerzy Leszczynski

J Biomol Struct Dyn· January 2019

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d(A)d(T) and d(G)d(C) B-DNA mini-helixes: the DFT/M06-2x and DFT/B97-D3 comparison of geometrical and energetic characteristics.
Leonid Gorb, Tatiana A Zubatiuk, Roman Zubatyuk, Dmytro Hovorun, Jerzy Leszczynski

J Mol Model· September 2017

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In vivo toxicity of nitroaromatics: A comprehensive quantitative structure-activity relationship study.
Aminah Gooch, Natalia Sizochenko, Bakhtiyor Rasulev, Leonid Gorb, Jerzy Leszczynski

Environ Toxicol Chem· August 2017

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Can Fe and Al ions serve as cationic bridges to facilitate the adsorption of anionic As(V) species on humic acids? A density functional theory study.
Leonid Gorb, Manoj K Shukla

J Mol Model· March 2017

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