Articles with public access mandates - Sergey GusarovLearn more
Not available anywhere: 11
Experimental and computational synergistic design of Cu and Fe catalysts for the reverse water–gas shift: A review
E Pahija, C Panaritis, S Gusarov, J Shadbahr, F Bensebaa, G Patience, ...
Acs Catalysis 12 (12), 6887-6905, 2022
Mandates: 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
Mandates: Natural Sciences and Engineering Research Council of Canada
Quantum Machine Learning in Materials Prediction: A Case Study on ABO3 Perovskite Structures
M Naseri, S Gusarov, DR Salahub
The Journal of Physical Chemistry Letters 14 (31), 6940-6947, 2023
Mandates: Natural Sciences and Engineering Research Council of Canada
Multiscale modeling of active layer of hybrid organic-inorganic solar cells for photovoltaic applications by means of density functional theory and integral equation theory of …
AE Kobryn, S Gusarov, K Shankar
Journal of Molecular Liquids 289, 110997, 2019
Mandates: Natural Sciences and Engineering Research Council of Canada
Modeling the interaction of SARS-CoV-2 binding to the ACE2 receptor via molecular theory of solvation
AE Kobryn, Y Maruyama, CA Velázquez-Martínez, N Yoshida, S Gusarov
New Journal of Chemistry 45 (34), 15448-15457, 2021
Mandates: Natural Sciences and Engineering Research Council of Canada
Hot carrier photocatalysis using bimetallic Au@ Pt hemispherical core–shell nanoislands
AP Manuel, S Riddell, H Rajashekhar, D Vrushabendrakumar, KM Alam, ...
Journal of Materials Science: Materials in Electronics 33 (22), 18134-18155, 2022
Mandates: Natural Sciences and Engineering Research Council of Canada, Canada First …
Computational Analysis of the SARS-CoV-2 RBD–ACE2-Binding Process Based on MD and the 3D-RISM Theory
N Yoshida, Y Maruyama, A Mitsutake, A Kuroda, R Fujiki, K Kanemaru, ...
Journal of Chemical Information and Modeling 62 (11), 2889-2898, 2022
Mandates: US National Institutes of Health, Japan Science and Technology Agency
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
Mandates: Natural Sciences and Engineering Research Council of Canada
Comment on “Density functional theory and 3D-RISM-KH molecular theory of solvation studies of CO2 reduction on Cu-, Cu2O-, Fe-, and Fe3O4-based …
S Gusarov
Journal of Molecular Modeling 27 (12), 344, 2021
Mandates: Natural Sciences and Engineering Research Council of Canada
Organic-Inorganic Nanohybrid Materials for Photovoltaic Applications
AE Kobryn, S Gusarov, K Shankar
ECS Transactions 85 (13), 543, 2018
Mandates: Natural Sciences and Engineering Research Council of Canada
Coupling methods of quantum chemistry, molecular simulations and dissipative particle dynamics with molecular theory of solvation: Towards a general framework of multiscale methods
S Gusarov, A Kovalenko
Journal of Coupled Systems and Multiscale Dynamics 6 (2), 81-105, 2018
Mandates: Natural Sciences and Engineering Research Council of Canada, Danish National …
Available somewhere: 21
Three-dimensional molecular theory of solvation coupled with molecular dynamics in Amber
T Luchko, S Gusarov, DR Roe, C Simmerling, DA Case, J Tuszynski, ...
Journal of chemical theory and computation 6 (3), 607-624, 2010
Mandates: US National Institutes of Health
An MM/3D-RISM approach for ligand binding affinities
S Genheden, T Luchko, S Gusarov, A Kovalenko, U Ryde
The Journal of Physical Chemistry B 114 (25), 8505-8516, 2010
Mandates: Swedish Research Council
Optical control of selectivity of high rate CO2 photoreduction via interband-or hot electron Z-scheme reaction pathways in Au-TiO2 plasmonic photonic crystal photocatalyst
S Zeng, E Vahidzadeh, CG VanEssen, P Kar, R Kisslinger, A Goswami, ...
Applied Catalysis B: Environmental 267, 118644, 2020
Mandates: Natural Sciences and Engineering Research Council of Canada, Canada First …
Modeling solvatochromic shifts using the orbital-free embedding potential at statistically mechanically averaged solvent density
JW Kaminski, S Gusarov, TA Wesolowski, A Kovalenko
The Journal of Physical Chemistry A 114 (20), 6082-6096, 2010
Mandates: Swiss National Science Foundation
Photocatalytic Mechanism Control and Study of Carrier Dynamics in CdS@C3N5 Core–Shell Nanowires
KM Alam, CE Jensen, P Kumar, RW Hooper, GM Bernard, A Patidar, ...
ACS Applied Materials & Interfaces 13 (40), 47418-47439, 2021
Mandates: Natural Sciences and Engineering Research Council of Canada, Canada First …
Consistently High Voc Values in p-i-n Type Perovskite Solar Cells Using Ni3+-Doped NiO Nanomesh as the Hole Transporting Layer
UK Thakur, P Kumar, S Gusarov, AE Kobryn, S Riddell, A Goswami, ...
ACS applied materials & interfaces 12 (10), 11467-11478, 2020
Mandates: Natural Sciences and Engineering Research Council of Canada, Canada First …
Small molecule hydration energy and entropy from 3D-RISM
J Johnson, DA Case, T Yamazaki, S Gusarov, A Kovalenko, T Luchko
Journal of Physics: Condensed Matter 28 (34), 344002, 2016
Mandates: US National Institutes of Health, Natural Sciences and Engineering Research …
Harvesting hot holes in plasmon-coupled ultrathin photoanodes for high-performance photoelectrochemical water splitting
E Vahidzadeh, S Zeng, KM Alam, P Kumar, S Riddell, N Chaulagain, ...
ACS Applied Materials & Interfaces 13 (36), 42741-42752, 2021
Mandates: Natural Sciences and Engineering Research Council of Canada, German Research …
Development of Fukui Function Based Descriptors for a Machine Learning Study of CO2 Reduction
S Gusarov, SR Stoyanov, S Siahrostami
The Journal of Physical Chemistry C 124 (18), 10079-10084, 2020
Mandates: Natural Sciences and Engineering Research Council of Canada, Canada First …
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