| 1 |
Effect of Microenvironment on the Geometrical Structure of d(A)(5 )d(T)(5) and d(G)(5) d(C)(5) DNA Mini-Helixes and the Dickerson Dodecamer: A Density Functional Theory Study
Gorb L, Pekh A, Nyporko A, Ilchenko M, Golius A, Zubatiuk T, Zubatyuk R, Dubey I, Hovorun DM, Leszczynski J
Journal of Physical Chemistry B, 124(42), 9343, 2020 |
| 2 |
Role of Singlet Oxygen in the Degradation of Selected Insensitive Munitions Compounds: A Comprehensive, Quantum Chemical Investigation
Sviatenko LK, Gorb L, Leszczynska D, Okovytyy SI, Shukla MK, Leszczynski J
Journal of Physical Chemistry A, 123(35), 7597, 2019 |
| 3 |
Structure and Redox Properties of 5-Amino-3-nitro-1H-1,2,4-triazole (ANTA) Adsorbed on a Silica Surface: A DFT M05 Computational Study
Sviatenko LK, Gorb L, Hill FC, Leszczynska D, Leszczynski J
Journal of Physical Chemistry A, 119(29), 8139, 2015 |
| 4 |
Structural Waters in the Minor and Major Grooves of DNA-A Major Factor Governing Structural Adjustments of the A-T Mini-Helix
Zubatiuk T, Shishkin O, Gorb L, Hovorun D, Leszczynski J
Journal of Physical Chemistry B, 119(2), 381, 2015 |
| 5 |
Structure and Binding Energy of Double-Stranded A-DNA Mini-helices: Quantum-Chemical Study
Zubatiuk T, Kukuev MA, Korolyova AS, Gorb L, Nyporko A, Hovorun D, Leszczynski J
Journal of Physical Chemistry B, 119(40), 12741, 2015 |
| 6 |
First-principles molecular dynamics investigation of thermal and mechanical stability of the TiN(001)/AlN and ZrN(001)/AIN heterostructures
Ivashchenko VI, Veprek S, Turchi PEA, Shevchenko VI, Leszczynski J, Gorb L, Hill F
Thin Solid Films, 564, 284, 2014 |
| 7 |
Nucleic Acid Bases in Anionic 2'-Deoxyribonucleotides: A DFT/B3LYP Study of Structures, Relative Stability, and Proton Affinities
Palamarchuk GV, Shishkin OV, Gorb L, Leszczynski J
Journal of Physical Chemistry B, 117(10), 2841, 2013 |
| 8 |
Interaction of 2'-Deoxyadenosine with cis-2-Butene-1,4-dial: Computational Approach to Analysis of Multistep Chemical Reactions
Sviatenko L, Gorb L, Hovorun D, Leszczynski J
Journal of Physical Chemistry A, 116(9), 2333, 2012 |
| 9 |
Predictions of Gibbs Free Energies for the Adsorption of Polyaromatic and Nitroaromatic Environmental Contaminants on Carbonaceous Materials: Efficient Computational Approach
Scott AM, Gorb L, Mobley EA, Hill FC, Leszczynski J
Langmuir, 28(37), 13307, 2012 |
| 10 |
Can the Gibbs Free Energy of Adsorption Be Predicted Efficiently and Accurately: An M05-2X DFT Study
Michalkova A, Gorb L, Hill F, Leszczynski J
Journal of Physical Chemistry A, 115(11), 2423, 2011 |
