Artykuły udostępnione publicznie: - Andriy KovalenkoWięcej informacji
Niedostępne w żadnym miejscu: 28
Cellulose aggregation under hydrothermal pretreatment conditions
RL Silveira, SR Stoyanov, A Kovalenko, MS Skaf
Biomacromolecules 17 (8), 2582-2590, 2016
Upoważnienia: Natural Sciences and Engineering Research Council of Canada
SAMPL5: 3D-RISM partition coefficient calculations with partial molar volume corrections and solute conformational sampling
T Luchko, N Blinov, GC Limon, KP Joyce, A Kovalenko
Journal of computer-aided molecular design 30 (11), 1115-1127, 2016
Upoważnienia: Natural Sciences and Engineering Research Council of Canada
Performance of 3D-RISM-KH in predicting hydration free energy: Effect of solute parameters
D Roy, A Kovalenko
The Journal of Physical Chemistry A 123 (18), 4087-4093, 2019
Upoważnienia: Natural Sciences and Engineering Research Council of Canada
A closure relation to molecular theory of solvation for macromolecules
AE Kobryn, S Gusarov, A Kovalenko
Journal of Physics: Condensed Matter 28 (40), 404003, 2016
Upoważnienia: Natural Sciences and Engineering Research Council of Canada
Predicting Accurate Solvation Free Energy in n-Octanol Using 3D-RISM-KH Molecular Theory of Solvation: Making Right Choices
D Roy, N Blinov, A Kovalenko
The Journal of Physical Chemistry B 121 (39), 9268-9273, 2017
Upoważnienia: Natural Sciences and Engineering Research Council of Canada
Multiscale modeling of solvation
A Kovalenko
Springer handbook of electrochemical energy, 95-139, 2017
Upoważnienia: Natural Sciences and Engineering Research Council of Canada
Molecular docking of thiamine reveals similarity in binding properties between the prion protein and other thiamine-binding proteins
NS Pagadala, TC Bjorndahl, N Blinov, A Kovalenko, DS Wishart
Journal of molecular modeling 19, 5225-5235, 2013
Upoważnienia: Canadian Institutes of Health Research
Application of the approximate 3D-reference interaction site model (RISM) molecular solvation theory to acetonitrile as solvent
D Roy, A Kovalenko
The Journal of Physical Chemistry B 124 (22), 4590-4597, 2020
Upoważnienia: Natural Sciences and Engineering Research Council of Canada
Prediction of P-glycoprotein inhibitors with machine learning classification models and 3D-RISM-KH theory based solvation energy descriptors
VK Hinge, D Roy, A Kovalenko
Journal of Computer-Aided Molecular Design 33 (11), 965-971, 2019
Upoważnienia: Natural Sciences and Engineering Research Council of Canada
Application of the 3D-RISM-KH molecular solvation theory for DMSO as solvent
D Roy, A Kovalenko
Journal of Computer-Aided Molecular Design 33 (10), 905-912, 2019
Upoważnienia: Natural Sciences and Engineering Research Council of Canada
Predicting skin permeability using the 3D-RISM-KH theory based solvation energy descriptors for a diverse class of compounds
VK Hinge, D Roy, A Kovalenko
Journal of Computer-Aided Molecular Design 33 (6), 605-611, 2019
Upoważnienia: Natural Sciences and Engineering Research Council of Canada
Effective interactions and adsorption of heterocyclic aromatic hydrocarbons in kaolinite organic solutions studied by 3D-RISM-KH molecular theory of solvation
S Hlushak, A Kovalenko
The Journal of Physical Chemistry C 121 (40), 22092-22104, 2017
Upoważnienia: Natural Sciences and Engineering Research Council of Canada
Predicting PAMPA permeability using the 3D-RISM-KH theory: are we there yet?
D Roy, D Dutta, DS Wishart, A Kovalenko
Journal of Computer-Aided Molecular Design 35 (2), 261-269, 2021
Upoważnienia: Natural Sciences and Engineering Research Council of Canada
Computational and experimental investigations of the role of water and alcohols in the desorption of heterocyclic aromatic compounds from kaolinite in toluene
MR Lage, GK Dedzo, SR Stoyanov, WJ Huang, S Gusarov, JWM Carneiro, ...
The Journal of Physical Chemistry C 122 (19), 10377-10391, 2018
Upoważnienia: Natural Sciences and Engineering Research Council of Canada
Density functional theory and 3D-RISM-KH molecular theory of solvation studies of CO2 reduction on Cu-, Cu2O-, Fe-, and Fe3O4-based nanocatalysts
A Kovalenko, V Neburchilov
Journal of Molecular Modeling 26 (10), 267, 2020
Upoważnienia: Natural Sciences and Engineering Research Council of Canada
3D-RISM-KH Molecular Solvation Theory
D Roy, A Kovalenko
Upoważnienia: Natural Sciences and Engineering Research Council of Canada
A molecular solvation theory simulation of liquid alkyl esters of acetic acid with the 3D Reference Interaction Site Model
D Roy, A Kovalenko
Journal of Molecular Liquids 344, 117763, 2021
Upoważnienia: Natural Sciences and Engineering Research Council of Canada
A 3D-RISM-KH study of liquid nitromethane, nitroethane, and nitrobenzene as solvents
D Roy, A Kovalenko
Journal of Molecular Liquids 332, 115857, 2021
Upoważnienia: Natural Sciences and Engineering Research Council of Canada
Partial molar volume of nonionic surfactants in aqueous solution studied by the KB/3D-RISM–KH theory
M Holovko, A Kovalenko, F Hirata
Journal of Molecular Liquids 217, 103-111, 2016
Upoważnienia: Natural Sciences and Engineering Research Council of Canada
Response to Comment on “Density Functional Theory and 3D-RISM-KH molecular theory of solvation studies of CO 2 reduction on Cu-, Cu 2 O-, Fe-, and F e 3O 4-based nanocatalysts”
A Kovalenko, V Neburchilov
Journal of Molecular Modeling 28, 1-4, 2022
Upoważnienia: Natural Sciences and Engineering Research Council of Canada
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