Publications by authors named "Sergey Gusarov"

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Seeking metal-organic frameworks for hydrogen storage using classical and quantum active learning.
Maicon Pierre Lourenço, Rishabh Shukla, Mosayeb Naseri, Daya Gaur, Utkarsh Singh, Sergey Gusarov

Phys Chem Chem Phys· November 2025

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First-principles investigation of a two-dimensional magnesium carbide monolayer: tunable bandgap, light carriers, and strain-induced topological and semiconductor-to-metal transitions.
Mosayeb Naseri, Shahram Yalameha, Sergey Gusarov

Phys Chem Chem Phys· June 2025

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Janus group V1B-based pnictogen-halide monolayers: a new class of multifunctional quantum materials from first-principles predictions.
Sergey Gusarov, Chinedu E Ekuma, Gap Soo Chang, Mina Alizade, Mosayeb Naseri

Phys Chem Chem Phys· April 2025

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Characterization and Rheological Properties of Ultra-High Molecular Weight Polyethylenes.
Alexander Ya Malkin, Tatyana A Ladygina, Sergey S Gusarov, Dmitry V Dudka, Anton V Mityukov

Polymers (Basel)· December 2024

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A new highly stable multifunctional two-dimensional SiBN monolayer quantum material with a direct bandgap predicted by density functional theory.
Bezzerga Djamel, Naouel Chelil, Sahnoun Mohammed, Sergey Gusarov, Gap Soo Chang

Phys Chem Chem Phys· July 2024

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Advances in Computational Methods for Modeling Photocatalytic Reactions: A Review of Recent Developments.
Sergey Gusarov

Materials (Basel)· April 2024

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Quantum Machine Learning in Materials Prediction: A Case Study on ABO Perovskite Structures.
Mosayeb Naseri, Sergey Gusarov, D R Salahub

J Phys Chem Lett· August 2023

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Enhanced luminescence sensing performance and increased intrachain order in blended films of P3HT and cellulose nanocrystals.
Kazi M Alam, John C Garcia, Michael V Kiriakou, Narendra Chaulagain, Damini Vrushabendrakumar, Sergey Gusarov

Nanotechnology· March 2023

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Computational Analysis of the SARS-CoV-2 RBD-ACE2-Binding Process Based on MD and the 3D-RISM Theory.
Norio Yoshida, Yutaka Maruyama, Ayori Mitsutake, Akiyoshi Kuroda, Ryo Fujiki, Sergey Gusarov

J Chem Inf Model· June 2022

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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"".
Sergey Gusarov

J Mol Model· April 2022

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Zinc phthalocyanine conjugated cellulose nanocrystals for memory device applications.
Narendra Chaulagain, Kazi M Alam, Pawan Kumar, Alexander E Kobryn, Sergey Gusarov

Nanotechnology· November 2021

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Comment on "Density functional theory and 3D-RISM-KH molecular theory of solvation studies of CO reduction on Cu-, CuO-, Fe-, and FeO-based nanocatalysts".
Sergey Gusarov

J Mol Model· November 2021

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Photocatalytic Mechanism Control and Study of Carrier Dynamics in CdS@CN Core-Shell Nanowires.
Kazi M Alam, Charles E Jensen, Pawan Kumar, Riley W Hooper, Guy M Bernard, Sergey Gusarov

ACS Appl Mater Interfaces· October 2021

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Harvesting Hot Holes in Plasmon-Coupled Ultrathin Photoanodes for High-Performance Photoelectrochemical Water Splitting.
Ehsan Vahidzadeh, Sheng Zeng, Kazi M Alam, Pawan Kumar, Saralyn Riddell, Sergey Gusarov

ACS Appl Mater Interfaces· September 2021

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COSMO-RS-Based Descriptors for the Machine Learning-Enabled Screening of Nucleotide Analogue Drugs against SARS-CoV-2.
Sergey Gusarov, Stanislav R Stoyanov

J Phys Chem Lett· November 2020

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Synthesis and Characterization of Zinc Phthalocyanine-Cellulose Nanocrystal (CNC) Conjugates: Toward Highly Functional CNCs.
Kazi M Alam, Pawan Kumar, Sergey Gusarov, Alexander E Kobryn, Aarat P Kalra

ACS Appl Mater Interfaces· September 2020

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Consistently High Values in p-i-n Type Perovskite Solar Cells Using Ni-Doped NiO Nanomesh as the Hole Transporting Layer.
Ujwal K Thakur, Pawan Kumar, Sergey Gusarov, Alexander E Kobryn, Saralyn Riddell

ACS Appl Mater Interfaces· March 2020

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

Phys Chem Chem Phys· January 2018

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A closure relation to molecular theory of solvation for macromolecules.
Alexander E Kobryn, Sergey Gusarov, Andriy Kovalenko

J Phys Condens Matter· October 2016

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The Effect of Molecular Structure and Environment on the Miscibility and Diffusivity in Polythiophene-Methanofullerene Bulk Heterojunctions: Theory and Modeling with the RISM Approach.
Alexander E Kobryn, Sergey Gusarov, Karthik Shankar

Polymers (Basel)· April 2016

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Electric Interfacial Layer of Modified Cellulose Nanocrystals in Aqueous Electrolyte Solution: Predictions by the Molecular Theory of Solvation.
Olga Lyubimova, Stanislav R Stoyanov, Sergey Gusarov, Andriy Kovalenko

Langmuir· June 2015

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Donor-acceptor small molecules for organic photovoltaics: single-atom substitution (Se or S).
Xiaoming He, Bing Cao, Tate C Hauger, Minkyu Kang, Sergey Gusarov

ACS Appl Mater Interfaces· April 2015

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Supramolecular Interactions in Secondary Plant Cell Walls: Effect of Lignin Chemical Composition Revealed with the Molecular Theory of Solvation.
Rodrigo L Silveira, Stanislav R Stoyanov, Sergey Gusarov, Munir S Skaf, Andriy Kovalenko

J Phys Chem Lett· January 2015

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Dissipative particle dynamics with an effective pair potential from integral equation theory of molecular liquids.
Alexander E Kobryn, Dragan Nikolić, Olga Lyubimova, Sergey Gusarov, Andriy Kovalenko

J Phys Chem B· October 2014

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Computational study of the effect of dispersion interactions on the thermochemistry of aggregation of fused polycyclic aromatic hydrocarbons as model asphaltene compounds in solution.
Leonardo Moreira da Costa, Stanislav R Stoyanov, Sergey Gusarov, Peter R Seidl, José Walkimar de M Carneiro

J Phys Chem A· February 2014

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