Sergey Gusarov: search on Z-Library

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1

Synthesis and characterization of zinc phthalocyanineâcellulose nanocrystal (CNC) conjugates: Towards highly functional CNCs

Alam, Kazi, Kumar, Pawan, Gusarov, Sergey, Kobryn, Alexander E, Kalra, Aarat P., Zeng, Sheng, Goswami, Ankur, Thundat, Thomas, Shankar, Karthik

Journal:

ACS Applied Materials & Interfaces

Year:

2020

File:

PDF, 2.85 MB

2020

2

Computational and Experimental Investigations of the Role of Water and Alcohols in the Desorption of Heterocyclic Aromatic Compounds from Kaolinite in Toluene

Lage, Mateus R., Dedzo, Gustave Kenne, Stoyanov, Stanislav R., Huang, WenJuan, Gusarov, Sergey, Carneiro, José Walkimar de M., Detellier, Christian, Kovalenko, Andriy

Journal:

The Journal of Physical Chemistry C

Year:

2018

Language:

english

File:

PDF, 1.93 MB

english, 2018

3

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

Kobryn, Alexander E., Gusarov, Sergey, Shankar, Karthik

Journal:

Journal of Molecular Liquids

Year:

2019

Language:

english

File:

PDF, 1.17 MB

english, 2019

4

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

Sergey Gusarov, Tatiana A. Fedorova, Yuri Yu. Dmitriev, Andriy Kovalenko

Journal:

International Journal of Quantum Chemistry

Year:

2009

Language:

english

File:

PDF, 93 KB

english, 2009

5

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

Sergey Gusarov, Per-Åke Malmqvist, Roland Lindh, Björn O. Roos

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2004

Language:

english

File:

PDF, 355 KB

english, 2004

6

Ab Initio Study of Ionic Liquids by KS-DFT/3D-RISM-KH Theory

Malvaldi, Marco, Bruzzone, Samantha, Chiappe, Cinzia, Gusarov, Sergey, Kovalenko, Andriy

Journal:

Journal of Physical Chemistry B

Year:

2009

Language:

english

File:

PDF, 690 KB

english, 2009

7

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

Sergey Gusarov, Bhalchandra S. Pujari, Andriy Kovalenko

Journal:

Journal of Computational Chemistry

Year:

2012

Language:

english

File:

PDF, 996 KB

english, 2012

8

An MM/3D-RISM Approach for Ligand Binding Affinities

Genheden, Samuel, Luchko, Tyler, Gusarov, Sergey, Kovalenko, Andriy, Ryde, Ulf

Journal:

Journal of Physical Chemistry B

Year:

2010

Language:

english

File:

PDF, 300 KB

english, 2010

9

[IEEE 2008 International Symposium on Computer Science and Computational Technology - Shanghai, China (2008.12.20-2008.12.22)] 2008 International Symposium on Computer Science and Computational Technology - Molecular Dynamics Study of Streptavidin Binding to Surface-Immobilized Biotin

Li, Qingbin, Gusarov, Sergey, Kovalenko, Andriy

Year:

2008

Language:

english

File:

PDF, 1.26 MB

english, 2008

10

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

Stoyanov, Stanislav R., Gusarov, Sergey, Kovalenko, Andriy

Journal:

Molecular Simulation

Year:

2008

Language:

english

File:

PDF, 380 KB

english, 2008

11

Multiscale modelling of asphaltene disaggregation

Stoyanov, Stanislav R., Gusarov, Sergey, Kovalenko, Andriy

Journal:

Molecular Simulation

Year:

2008

Language:

english

File:

PDF, 460 KB

english, 2008

12

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

da Costa, Leonardo M., Stoyanov, Stanislav R., Gusarov, Sergey, Tan, Xiaoli, Gray, Murray R., Stryker, Jeffrey M., Tykwinski, Rik, de M. Carneiro, J. Walkimar, Seidl, Peter R., Kovalenko, Andriy

Journal:

Year:

2012

Language:

english

File:

PDF, 1.72 MB

english, 2012

13

Microtubule Stability Studied by Three-Dimensional Molecular Theory of Solvation

Drabik, Piotr, Gusarov, Sergey, Kovalenko, Andriy

Journal:

Biophysical Journal

Year:

2007

Language:

english

File:

PDF, 461 KB

english, 2007

14

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

Yokogawa, Daisuke, Sato, Hirofumi, Gusarov, Sergey, Kovalenko, Andriy

Journal:

Canadian Journal of Chemistry

Year:

2009

Language:

english

File:

PDF, 165 KB

english, 2009

15

Multi-scale modeling and synthesis of polyester ionomers

Nikolić, Dragan, Moffat, Karen A., Farrugia, Valerie M., Kobryn, Alexander E., Gusarov, Sergey, Wosnick, Jordan H., Kovalenko, Andriy

Journal:

Physical Chemistry Chemical Physics

Year:

2013

Language:

english

File:

PDF, 2.48 MB

english, 2013

16

Electronic Structure, Binding Energy, and Solvation Structure of the Streptavidin−Biotin Supramolecular Complex: ONIOM and 3D-RISM Study

Li, Qingbin, Gusarov, Sergey, Evoy, Stephane, Kovalenko, Andriy

Journal:

Journal of Physical Chemistry B

Year:

2009

Language:

english

File:

PDF, 4.42 MB

english, 2009

17

Self-Consistent Combination of the Three-Dimensional RISM Theory of Molecular Solvation with Analytical Gradients and the Amsterdam Density Functional Package

Gusarov, Sergey, Ziegler, Tom, Kovalenko, Andriy

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 185 KB

english, 2006

18

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

Fafard, Jonathan, Lyubimova, Olga, Stoyanov, Stanislav R., Dedzo, Gustave Kenne, Gusarov, Sergey, Kovalenko, Andriy, Detellier, Christian

Journal:

The Journal of Physical Chemistry C

Year:

2013

Language:

english

File:

PDF, 1.74 MB

english, 2013

19

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

Gusarov, Sergey, Dmitriev, Yuri Yu., Stoyanov, Stanislav R., Kovalenko, Andriy

Journal:

Canadian Journal of Chemistry

Year:

2013

File:

PDF, 264 KB

2013

20

Diazonium-Derived Aryl Films on Gold Nanoparticles: Evidence for a Carbon–Gold Covalent Bond

Laurentius, Lars, Stoyanov, Stanislav R., Gusarov, Sergey, Kovalenko, Andriy, Du, Rongbing, Lopinski, Gregory P., McDermott, Mark T.

Journal:

Year:

2011

Language:

english

File:

PDF, 2.66 MB

english, 2011

21

Computational Study of the Effect of Dispersion Interactions on the Thermochemistry of Aggregation of Fused Polycyclic Aromatic Hydrocarbons as Model Asphaltene Compounds in Solution

Moreira da Costa, Leonardo, Stoyanov, Stanislav R., Gusarov, Sergey, Seidl, Peter R., Walkimar de M. Carneiro, José, Kovalenko, Andriy

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.00 MB

english, 2014

22

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

Casanova, David, Gusarov, Sergey, Kovalenko, Andriy, Ziegler, Tom

Journal:

Journal of Chemical Theory and Computation

Year:

2007

Language:

english

File:

PDF, 395 KB

english, 2007

23

Computational and Experimental Study of the Structure, Binding Preferences, and Spectroscopy of Nickel(II) and Vanadyl Porphyrins in Petroleum

Stoyanov, Stanislav R., Yin, Cindy-Xing, Gray, Murray R., Stryker, Jeffrey M., Gusarov, Sergey, Kovalenko, Andriy

Journal:

Journal of Physical Chemistry B

Year:

2010

Language:

english

File:

PDF, 2.91 MB

english, 2010

24

Single-side-hydrogenated graphene: Density functional theory predictions

Pujari, Bhalchandra S., Gusarov, Sergey, Brett, Michael, Kovalenko, Andriy

Journal:

Physical Review B

Year:

2011

Language:

english

File:

PDF, 347 KB

english, 2011

25

Three-Dimensional Molecular Theory of Solvation Coupled with Molecular Dynamics in Amber

Luchko, Tyler, Gusarov, Sergey, Roe, Daniel R., Simmerling, Carlos, Case, David A., Tuszynski, Jack, Kovalenko, Andriy

Journal:

Journal of Chemical Theory and Computation

Year:

2010

Language:

english

File:

PDF, 4.02 MB

english, 2010

26

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

Bergren, Adam Johan, McCreery, Richard L., Stoyanov, Stanislav R., Gusarov, Sergey, Kovalenko, Andriy

Journal:

The Journal of Physical Chemistry C

Year:

2010

Language:

english

File:

PDF, 1.60 MB

english, 2010

27

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

Huang, WenJuan, Dedzo, Gustave Kenne, Stoyanov, Stanislav R., Lyubimova, Olga, Gusarov, Sergey, Singh, Shashank, Lao, Hayes, Kovalenko, Andriy, Detellier, Christian

Journal:

The Journal of Physical Chemistry C

Year:

2014

Language:

english

File:

PDF, 4.07 MB

english, 2014

28

Dissipative Particle Dynamics with an Effective Pair Potential from Integral Equation Theory of Molecular Liquids

Kobryn, Alexander E., Nikolić, Dragan, Lyubimova, Olga, Gusarov, Sergey, Kovalenko, Andriy

Journal:

Journal of Physical Chemistry B

Year:

2014

Language:

english

File:

PDF, 1.78 MB

english, 2014

29

Plant Biomass Recalcitrance: Effect of Hemicellulose Composition on Nanoscale Forces that Control Cell Wall Strength

Silveira, Rodrigo L., Stoyanov, Stanislav R., Gusarov, Sergey, Skaf, Munir S., Kovalenko, Andriy

Journal:

Journal of the American Chemical Society

Year:

2013

Language:

english

File:

PDF, 1.82 MB

english, 2013

30

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

Gusarov, Sergey, Malmqvist *, Per-Åke, Lindh, Roland

Journal:

Molecular Physics

Year:

2004

Language:

english

File:

PDF, 182 KB

english, 2004

31

Density functional theory investigation of the effect of axial coordination and annelation on the absorption spectroscopy of nickel(II) and vanadyl porphyrins relevant to bitumen and crude oils

Stoyanov, Stanislav R., Yin, Cindy-Xing, Gray, Murray R., Stryker, Jeffrey M., Gusarov, Sergey, Kovalenko, Andriy

Journal:

Canadian Journal of Chemistry

Year:

2013

File:

PDF, 1.02 MB

2013

32

Soliton-induced flow in carbon nanotubes

Belonenko, Mikhail B., Chivilikhin, Sergey A., Gusarov, Victor V., Popov, Igor Yu., Rodygina, Olga A.

Journal:

EPL (Europhysics Letters)

Year:

2013

Language:

english

File:

PDF, 226 KB

english, 2013

33

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

Silveira, Rodrigo L., Stoyanov, Stanislav R., Gusarov, Sergey, Skaf, Munir S., Kovalenko, Andriy

Journal:

The Journal of Physical Chemistry Letters

Year:

2015

Language:

english

File:

PDF, 1.87 MB

english, 2015

34

Donor–Acceptor Small Molecules for Organic Photovoltaics: Single-Atom Substitution (Se or S)

He, Xiaoming, Cao, Bing, Hauger, Tate C., Kang, Minkyu, Gusarov, Sergey, Luber, Erik J., Buriak, Jillian M.

Journal:

ACS Applied Materials & Interfaces

Year:

2015

Language:

english

File:

PDF, 6.99 MB

english, 2015

35

ECS Transactions [ECS 220th ECS Meeting - Boston, MA (October 9 - October 14, 2011)] - Design of ORR Nanocatalyst with High Mass Activity and Stability

Tokarev, Andrey, Gusarov, Sergey, Kobryn, Alexander, Kovalenko, Andriy

Year:

2011

Language:

english

File:

PDF, 540 KB

english, 2011

36

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

Kondratenko, Mykola, Stoyanov, Stanislav R., Gusarov, Sergey, Kovalenko, Andriy, McCreery, Richard L.

Journal:

The Journal of Physical Chemistry C

Year:

2015

Language:

english

File:

PDF, 2.02 MB

english, 2015

37

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

Lyubimova, Olga, Stoyanov, Stanislav R., Gusarov, Sergey, Kovalenko, Andriy

Journal:

Year:

2015

Language:

english

File:

PDF, 5.30 MB

english, 2015

38

ECS Transactions [ECS 220th ECS Meeting - Boston, MA (October 9 - October 14, 2011)] - Density Functional Investigation of Charge Transfer in Organic Solar Cells

Pujari, Bhalchandra S., Gusarov, Sergey, Brett, Michael, Kovalenko, Andriy

Year:

2011

Language:

english

File:

PDF, 327 KB

english, 2011

39

Interfacial Water and Triboelectric Charging: A Theoretical Study of the Role of Water on the PMMA/Silica Tribopair

Li, Qingbin, Gusarov, Sergey, Kovalenko, Andriy, Veregin, Richard P. N.

Journal:

Journal of Imaging Science and Technology

Year:

2015

Language:

english

File:

PDF, 1.81 MB

english, 2015

40

A closure relation to molecular theory of solvation for macromolecules

Kobryn, Alexander E, Gusarov, Sergey, Kovalenko, Andriy

Journal:

Journal of Physics Condensed Matter

Year:

2016

Language:

english

File:

PDF, 1.68 MB

english, 2016

41

Multiscale Computational Study of Electronic Structure and Properties of Electrochemical Nano-Systems of Perovskites for Photovoltaic Application

Gusarov, Sergey, Sapelnikova, Karina, Kobryn, Olexander, Shankar, Karthik

Journal:

ECS Transactions

Year:

2017

Language:

english

File:

PDF, 13.42 MB

english, 2017

42

Multiscale Methods Framework: Self-Consistent Coupling of Molecular Theory of Solvation with Quantum Chemistry, Molecular Simulations, and Dissipative Particle Dynamics

Kovalenko, Andriy, Gusarov, Sergey

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 14.11 MB

english, 2017

43

Phase composition and microstructure of WC–Co alloys obtained by selective laser melting

Khmyrov, Roman S., Shevchukov, Alexandr P., Gusarov, Andrey V., Tarasova, Tatyana V., Grigoriev, Sergey N.

Journal:

Mechanics & Industry

Year:

2017

Language:

english

File:

PDF, 1.75 MB

english, 2017

44

On productivity of laser additive manufacturing

Gusarov, Andrey V., Grigoriev, Sergey N., Volosova, Marina A., Melnik, Yuriy A., Laskin, Alexander, Kotoban, Dmitriy V., Okunkova, Anna A.

Journal:

Journal of Materials Processing Technology

Year:

2018

Language:

english

File:

PDF, 1.83 MB

english, 2018

45

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

Kobryn, Alexander, Gusarov, Sergey, Shankar, Karthik

Journal:

Year:

2016

Language:

english

File:

PDF, 2.00 MB

english, 2016

46

Organic-Inorganic Nanohybrid Materials for Photovoltaic Applications

Kobryn, Alexander E., Gusarov, Sergey, Shankar, Karthik

Journal:

ECS Transactions

Year:

2018

Language:

english

File:

PDF, 557 KB

english, 2018

47

Vertically aligned carbon nanotube arrays growth modeling at different temperatures and pressures in reactor

Bulyarskiy, Sergey V., Gusarov, George G., Lakalin, Aleksandr V., Molodenskiy, Mikhail S., Pavlov, Aleksandr A., Ryazanov, Roman M.

Journal:

Diamond and Related Materials

Year:

2019

Language:

english

File:

PDF, 2.20 MB

english, 2019

48

Vertically aligned carbon nanotube arrays growth modeling at different temperatures and pressures in reactor

Bulyarskiy, Sergey V., Gusarov, George G., Lakalin, Aleksandr V., Molodenskiy, Mikhail S., Pavlov, Aleksandr A., Ryazanov, Roman M.

Journal:

Diamond and Related Materials

Year:

2019

File:

PDF, 2.20 MB

2019

49

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

Thakur, Ujwal, Kumar, Pawan, Gusarov, Sergey, Kobryn, Alexander E, Riddell, Saralyn, Goswami, Ankur, Alam, Kazi, Savela, Spencer, Kar, Piyush, Thundat, Thomas, Meldrum, Alkiviathes, Shankar, Karthik

Journal:

ACS Applied Materials & Interfaces

Year:

2020

File:

PDF, 2.62 MB

2020

50

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

Zeng, Sheng, Vahidzadeh, Ehsan, VanEssen, Collin G., Kar, Piyush, Kisslinger, Ryan, Goswami, Ankur, Zhang, Yun, Mahdi, Najia, Riddell, Saralyn, Kobryn, Alexander E., Gusarov, Sergey, Kumar, Pawan, Sha

Journal:

Applied Catalysis B: Environmental

Year:

2020

Language:

english

File:

PDF, 4.27 MB

english, 2020

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