S. Gusarov

发表

Donor-acceptor small molecules for organic photovoltaics: single-atom substitution (Se or S).

J. Buriak, Xiaoming He, B. Cao, 2015, ACS applied materials & interfaces.

Multiscale methods framework: self-consistent coupling of molecular theory of solvation with quantum chemistry, molecular simulations, and dissipative particle dynamics.

A. Kovalenko, S. Gusarov, 2018, Physical chemistry chemical physics : PCCP.

The Effect of Molecular Structure and Environment on the Miscibility and Diffusivity in Polythiophene-Methanofullerene Bulk Heterojunctions: Theory and Modeling with the RISM Approach

A. E. Kobryn, K. Shankar, S. Gusarov, 2016, Polymers.

Dissipative particle dynamics with an effective pair potential from integral equation theory of molecular liquids.

Dragan D. Nikolic, A. E. Kobryn, A. Kovalenko, 2014, The journal of physical chemistry. B.

Plant biomass recalcitrance: effect of hemicellulose composition on nanoscale forces that control cell wall strength.

Rodrigo L. Silveira, M. Skaf, A. Kovalenko, 2013, Journal of the American Chemical Society.

Computational modeling of the structure relaxation and dispersion thermodynamics of pristine and modified cellulose nanocrystals in solution

A. Kovalenko, S. Gusarov, S. Stoyanov, 2014 .

Computational Analysis of the SARS-CoV-2 RBD–ACE2-Binding Process Based on MD and the 3D-RISM Theory

A. E. Kobryn, N. Yoshida, A. Mitsutake, 2022, J. Chem. Inf. Model..

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 molecular liquids

A. E. Kobryn, K. Shankar, S. Gusarov, 2019, Journal of Molecular Liquids.

Electric Interfacial Layer of Modified Cellulose Nanocrystals in Aqueous Electrolyte Solution: Predictions by the Molecular Theory of Solvation.

A. Kovalenko, S. Gusarov, S. Stoyanov, 2015, Langmuir : the ACS journal of surfaces and colloids.

COSMO-RS-Based Descriptors for the Machine Learning-Enabled Screening of Nucleotide Analogue Drugs against SARS-CoV-2

S. Gusarov, S. Stoyanov, 2020, The journal of physical chemistry letters.

A closure relation to molecular theory of solvation for macromolecules

A. E. Kobryn, A. Kovalenko, S. Gusarov, 2016, Journal of physics. Condensed matter : an Institute of Physics journal.

3D-RISM-KH molecular theory of solvation and density functional theory investigation of the role of water in the aggregation of model asphaltenes.

M. Gray, A. Kovalenko, X. Tan, 2012, Physical chemistry chemical physics : PCCP.

Hot carrier photocatalysis using bimetallic Au@Pt hemispherical core–shell nanoislands

A. E. Kobryn, R. McCreery, K. Shankar, 2022, Journal of Materials Science: Materials in Electronics.

Multi-scale modeling and synthesis of polyester ionomers.

Dragan D. Nikolic, A. E. Kobryn, A. Kovalenko, 2013, Physical chemistry chemical physics : PCCP.

Consistently high Voc values in p-i-n type perovskite solar cells using Ni3+-doped NiO nanomesh as the hole transporting layer.

A. E. Kobryn, T. Thundat, Pawan Kumar, 2020, ACS applied materials & interfaces.

Photocatalytic Mechanism Control and Study of Carrier Dynamics in CdS@C3N5 Core-Shell Nanowires.

Riley W. Hooper, A. E. Kobryn, Pawan Kumar, 2021, ACS applied materials & interfaces.

Density Functional Theory Investigation of the Contributions of π–π Stacking and Hydrogen-Bonding Interactions to the Aggregation of Model Asphaltene Compounds

M. Gray, L. Costa, A. Kovalenko, 2012 .

TiO2-HfN Radial Nano-Heterojunction: A Hot Carrier Photoanode for Sunlight-Driven Water-Splitting

A. E. Kobryn, Sheng Zeng, K. Shankar, 2021, Catalysts.

A reply to: “Response to Comment on “Density Functional Theory and 3D-RISM-KH molecular theory of solvation studies of CO2 reduction on Cu-, Cu2O-, Fe-, and Fe3O4-based nanocatalysts””

S. Gusarov, 2022, Journal of Molecular Modeling.

Comment on “Density functional theory and 3D-RISM-KH molecular theory of solvation studies of CO2 reduction on Cu-, Cu2O-, Fe-, and Fe3O4-based nanocatalysts”

S. Gusarov, 2021, Journal of Molecular Modeling.

Multiscale Computational Study of Electronic Structure and Properties of Electrochemical Nano-Systems

S. Gusarov, 2016 .

Hot carrier photocatalysis using bimetallic Au@Pt hemispherical core–shell nanoislands

A. E. Kobryn, R. McCreery, K. Shankar, 2022, Journal of Materials Science: Materials in Electronics.

Evaluation of the SCF Combination of KS-DFT and 3D-RISM-KH; Solvation Effect on Conformational Equilibria, Tautomerization Energies, and Activation Barriers.

A. Kovalenko, D. Casanova, T. Ziegler, 2007, Journal of chemical theory and computation.

Computational study of the effect of dispersion interactions on the thermochemistry of aggregation of fused polycyclic aromatic hydrocarbons as model asphaltene compounds in solution.

A. Kovalenko, P. Seidl, S. Gusarov, 2014, The journal of physical chemistry. A.

Modelling of bitumen fragment adsorption on Cu+ and Ag+ exchanged zeolite nanoparticles

A. Kovalenko, S. Gusarov, S. Stoyanov, 2008 .

Application of the Floquet theory in calculations of higher-order nonlinear optical susceptibilities of molecules

S. Gusarov, A. Shtoff, Y. Dmitriev, 2000 .

Experimental and Computational Synergistic Design of Cu and Fe Catalysts for the Reverse Water–Gas Shift: A Review

D. Boffito, F. Bensebaa, G. Patience, 2022, ACS Catalysis.

Unusual Electronic Properties of Cellulose Nanocrystals Conjugated to Cobalt Phthalocyanine: Long-Lived Charge Separation and Visible-Light-Driven Photocatalytic Activity

A. E. Kobryn, G. Bernard, V. Michaelis, 2022, The Journal of Physical Chemistry C.

Self-consistent combination of the three-dimensional RISM theory of molecular solvation with analytical gradients and the Amsterdam density functional package.

A. Kovalenko, T. Ziegler, S. Gusarov, 2006 .

Harvesting Hot Holes in Plasmon-Coupled Ultrathin Photoanodes for High-Performance Photoelectrochemical Water Splitting.

A. E. Kobryn, Pawan Kumar, Sheng Zeng, 2021, ACS applied materials & interfaces.

Low Bandgap Carbon Nitride Nanoparticles Incorporated in Titania Nanotube Arrays by In Situ Electrophoretic Anodization for Photocatalytic CO2 Reduction

A. E. Kobryn, K. Shankar, K. Alam, 2022, Chemical Engineering Journal.

Theoretical Modeling of Zeolite Nanoparticle Surface Acidity for Heavy Oil Upgrading

A. Kovalenko, S. M. Kuznicki, S. Gusarov, 2008 .

Molecule–Surface Recognition between Heterocyclic Aromatic Compounds and Kaolinite in Toluene Investigated by Molecular Theory of Solvation and Thermodynamic and Kinetic Experiments

G. K. Dedzo, C. Detellier, A. Kovalenko, 2014 .

Diazonium-derived aryl films on gold nanoparticles: evidence for a carbon-gold covalent bond.

Andriy Kovalenko, Rongbing Du, Sergey Gusarov, 2011, ACS nano.

Electronic Characteristics and Charge Transport Mechanisms for Large Area Aromatic Molecular Junctions

R. McCreery, A. Kovalenko, A. Bergren, 2010 .

Adsorption of Indole on Kaolinite in Nonaqueous Media: Organoclay Preparation and Characterization, and 3D-RISM-KH Molecular Theory of Solvation Investigation

G. K. Dedzo, C. Detellier, A. Kovalenko, 2013 .

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

Sheng Zeng, Pawan Kumar, Piyush Kar, 2020 .

Computational and experimental study of the structure, binding preferences, and spectroscopy of nickel(II) and vanadyl porphyrins in petroleum.

M. Gray, A. Kovalenko, J. Stryker, 2010, The journal of physical chemistry. B.

Modeling the interaction of SARS-CoV-2 binding to the ACE2 receptor via molecular theory of solvation

A. E. Kobryn, N. Yoshida, Y. Maruyama, 2021, New Journal of Chemistry.

Theoretical Modeling of Tunneling Barriers in Carbon-based Molecular Electronic Junctions

R. McCreery, A. Kovalenko, S. Gusarov, 2015 .

Post-Hartree-Fock methods and dynamic correlation in atoms and molecules

T. A. Fedorova, S. Gusarov, Y. Dmitriev, 2007 .

On variational estimates for exchange‐correlation interaction obtained within super‐CI approach to MCSCF approximation

T. A. Fedorova, A. Kovalenko, S. Gusarov, 2007 .

Zinc phthalocyanine conjugated cellulose nanocrystals for memory device applications

A. E. Kobryn, Pawan Kumar, K. Shankar, 2021, Nanotechnology.

Synthesis and characterization of zinc phthalocyanine-cellulose nanocrystal (CNC) conjugates: Towards highly functional CNCs.

A. E. Kobryn, T. Thundat, Pawan Kumar, 2020, ACS applied materials & interfaces.

Development of Fukui Function Based Descriptors for a Machine Learning Study of CO2 Reduction

Sergey Gusarov, Stanislav R. Stoyanov, Samira Siahrostami, 2020 .

CVD grown nitrogen doped graphene is an exceptional visible-light driven photocatalyst for surface catalytic reactions

A. E. Kobryn, Pawan Kumar, K. Cui, 2019, 2D Materials.

Multiscale Modeling of the Adsorption Interaction between Model Bitumen Compounds and Zeolite Nanoparticles in Gas and Liquid Phases

S. Gusarov, S. Stoyanov, R. Kovalenko, 2011 .

An MM/3D-RISM approach for ligand binding affinities.

Andriy Kovalenko, Samuel Genheden, Ulf Ryde, 2010, The journal of physical chemistry. B.

Using on-top pair density for construction of correlation functionals for multideterminant wave functions

R. Lindh, S. Gusarov, Per-Åke Malmqvist *, 2004 .

Correlation potentials for a multiconfigurational-based density functional theory with exact exchange

B. Roos, P. Malmqvist, R. Lindh, 2004 .

Efficient treatment of solvation shells in 3D molecular theory of solvation

Andriy Kovalenko, Sergey Gusarov, Bhalchandra S. Pujari, 2012, J. Comput. Chem..

Electronic structure, binding energy, and solvation structure of the streptavidin-biotin supramolecular complex: ONIOM and 3D-RISM study.

S. Evoy, A. Kovalenko, S. Gusarov, 2009, The journal of physical chemistry. B.

Supramolecular Interactions in Secondary Plant Cell Walls: Effect of Lignin Chemical Composition Revealed with the Molecular Theory of Solvation.

Rodrigo L. Silveira, M. Skaf, A. Kovalenko, 2015, The journal of physical chemistry letters.

Small molecule hydration energy and entropy from 3D-RISM

T. Luchko, T. Yamazaki, S. Gusarov, 2016, Journal of physics. Condensed matter : an Institute of Physics journal.

Single-side-hydrogenated graphene: Density functional theory predictions

Michael J. Brett, Andriy Kovalenko, Sergey Gusarov, 2011 .

Development of additive isotropic site potential for exchange-repulsion energy, based on intermolecular perturbation theory

Hirofumi Sato, D. Yokogawa, A. Kovalenko, 2009 .

Microtubule stability studied by three-dimensional molecular theory of solvation.

A. Kovalenko, S. Gusarov, P. Drabik, 2007, Biophysical journal.

Enhanced luminescence sensing performance and increased intrachain order in blended films of P3HT and cellulose nanocrystals

A. E. Kobryn, E. Cranston, K. Shankar, 2023, Nanotechnology.

Three-dimensional molecular theory of solvation coupled with molecular dynamics in Amber.

Carlos Simmerling, Andriy Kovalenko, Tyler Luchko, 2010, Journal of chemical theory and computation.

Modeling solvatochromic shifts using the orbital-free embedding potential at statistically mechanically averaged solvent density.

Andriy Kovalenko, Tomasz A Wesolowski, Sergey Gusarov, 2010, The journal of physical chemistry. A.

Computational study of the effect of dispersion interactions on the thermochemistry of aggregation of fused polycyclic aromatic hydrocarbons as model asphaltene compounds in solution.

A. Kovalenko, P. Seidl, S. Gusarov, 2014, The journal of physical chemistry. A.

Self-consistent combination of the three-dimensional RISM theory of molecular solvation with analytical gradients and the Amsterdam density functional package

A. Kovalenko, T. Ziegler, S. Gusarova, 2005, 2005 International Conference on MEMS,NANO and Smart Systems.

Koopmans’ multiconfigurational self-consistent field (MCSCF) Fukui functions and MCSCF perturbation theory

A. Kovalenko, S. Gusarov, S. Stoyanov, 2013 .

Quantum Machine Learning in Materials Prediction: A Case Study on ABO3 Perovskite Structures.

M. Naseri, S. Gusarov, D. Salahub, 2023, The journal of physical chemistry letters.

Molecular theory of solvation for supramolecules and soft matter structures: application to ligand binding, ion channels, and oligomeric polyelectrolyte gelators

Masaru Yoshida, Andriy Kovalenko, Sergey Gusarov, 2012 .

Mesoscopic study of dynamics and gelation ability of oligomeric electrolyte gelator with dissipative particle dynamics

X. Liu, Andriy Kovalenko, Sergey Gusarov, 2011, ICCS.