Sergey Gusarov

Sergey Gusarov
National Research Council Canada | NRC · Theory Modeling

PhD

About

113
Publications
17,692
Reads
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2,606
Citations
Additional affiliations
May 2004 - present
National Research Council Canada
Position
  • Research Officer
Education
September 1995 - February 1999
Saint Petersburg State University
Field of study
  • Quantum mechanics
September 1993 - February 1995
Saint Petersburg State University
Field of study
  • Quantum Mechanics
September 1986 - February 1993
Saint Petersburg State University
Field of study
  • Molecular physics

Publications

Publications (113)
Article
Full-text available
We report the fabrication of core–shell Au@Pt nanoislands grown on glass substrates using a facile and reproducible combination of magnetron sputtering and thermal annealing. Au@Pt NPs exhibit a lattice strain of ~ 0.2% and a slightly positively charged Au core due to electron transfer from Au to Pt during equilibration. The localized surface plasm...
Article
Strategies to capture and sequester ever-increasing anthropogenic CO2 emissions include adsorbing CO2 onto inorganic substrates and then storing it in reservoirs, changing land use to promote forestry, and converting CO2 to chemicals and fuels. The reverse water-gas shift (RWGS) reaction is a conversion strategy for producing CO from CO2 that provi...
Article
The binding process of angiotensin-converting enzyme 2 (ACE2) to the receptor-binding domain (RBD) of the severe acute respiratory syndrome-like coronavirus 2 spike protein was investigated using molecular dynamics simulation and the three-dimensional reference interaction-site model theory. The results suggested that the protein-binding process co...
Article
In response (Kovalenko and Neburchilov, J. Mol. Model: 28:33, 1) to the comment (Gusarov, J. Mol. Model: 27:344-354, 2), the authors avoided answering the main question about the incorrect intermediate state of CO2 + H2 reduction reaction studied by Kovalenko and Neburchilov (J. Mol. Model: 26:267-276, 3). The intermediate products of this re...
Article
Plasmonic hot carriers with a nonthermal distribution of kinetic energies have opened up new avenues in photovoltaics, photodetection and photocatalysis. While several articles have reported ultrafast hot electron injection from...
Article
Recently, A. Kovalenko et al. reported the computational study of molecular structure and energetics of CO2 + H2 reduction reaction on Cu-, Cu2O-, Fe-, and Fe3O4-based nanocatalysts in the J. Mol. Model., 26, 267 (2020). The authors claim that they developed and tested the multiscale modeling description of this process by combining the periodical...
Article
Full-text available
The lack of active, stable, earth-abundant, and visible-light absorbing materials to replace plasmonic noble metals is a critical obstacle for researchers in developing highly efficient and cost-effective photocatalytic systems. Herein, a core–shell nanotube catalyst was fabricated consisting of atomic layer deposited HfN shell and anodic TiO2 supp...
Article
We present the electrical properties of zinc phthalocyanine covalently conjugated to cellulose nanocrystals (CNC@ZnPc). Thin films of CNC@ZnPc sandwiched between two gold electrodes show pronounced hysteresis in their current-voltage characteristics. The layered metal-organic-metal (MOM) sandwich devices exhibit distinct high and low conductive sta...
Article
Full-text available
We present a potential solution to the problem of extraction of photogenerated holes from CdS nanocrystals and nanowires. The nanosheet form of C3N5 is a low-band-gap (Eg = 2.03 eV), azo-linked graphenic carbon nitride framework formed by the polymerization of melem hydrazine (MHP). C3N5 nanosheets were either wrapped around CdS nanorods (NRs) foll...
Article
The harvesting of hot carriers produced by plasmon decay to generate electricity or drive a chemical reaction enables the reduction of the thermalization losses associated with supra-band gap photons in semiconductor photoelectrochemical (PEC) cells. Through the broadband harvesting of light, hot-carrier PEC devices also produce a sensitizing effec...
Article
The angiotensin-converting enzyme 2 (ACE2) protein is a cell gate receptor for the SARS-CoV-2 virus, responsible for the development of symptoms associated with the Covid-19 disease. Pharmacological inhibition of the...
Article
Chemical similarity-based approaches employed to repurpose or develop new treatments for emerging diseases, such as COVID-19, correlates molecular structure-based descriptors of drugs with those of a physiological counterpart or clinical phenotype. We propose novel descriptors based on a COSMO-RS (short for conductor-like screening model for real s...
Article
We report highly fluorescent cellulose nanocrystals (CNCs) formed by conjugating a carboxylated zinc phthalocyanine (ZnPc) to two different types of CNCs. The conjugated nanocrystals (henceforth called [email protected]) were bright green in color, and exhibited absorption and emission maxima at ~ 690 nm and ~ 715 nm respectively. The esterificatio...
Article
Photonic crystals consisting of TiO2 nanotube arrays (PMTiNTs) with periodically modulated diameters were fabricated using a precise charge-controlled pulsed anodization technique. The PMTiNTs were decorated with gold nanoparticles (Au NPs) to form plasmonic photonic crystal photocatalysts (Au-PMTiNTs). A systematic study of CO2 photoreduction perf...
Article
Full-text available
Developing novel methods that capture chemical properties quickly and with reasonable accuracy has emerged as an attractive way to replace time-consuming density functional theory (DFT) calculations. In this study, we propose a new type of machine-learning (ML) enhanced descriptors based on the Fukui function (FF) projected onto the Connolly surfac...
Article
Leading edge p-i-n type halide perovskite solar cells (PSCs) severely underperform n-i-p PSCs. p-i-n type PSCs that use PEDOT:PSS HTLs struggle to generate open circuit photovoltage (Voc) values higher than 1 V. NiO HTLs have shown greater promise in achieving high Voc values albeit inconsistently. In this report, a NiO nanomesh with Ni3+ defect gr...
Article
The photocatalytic potential of large area CVD grown nitrogen doped graphene (NGr) has been explored though the chemical Transformation of 4-nitrobenzene thiol into p,p′- dimercaptoazobenzene. Decoration of NGr with Ag nanocubes with rounded edges to form NGr/Ag nanohybrids resulted in a slight increase in the work-function and a decrease in the n-...
Article
Photovoltaic devices convert solar energy into electricity and are promising candidates to reduce carbon emission while providing an alternative way to meet increasing demand in energy consumption. In recent years, organic or hybrid organic-inorganic photovoltaic devices demonstrate steady increase in performance and stability and a promising tende...
Patent
Full-text available
The present disclosure relates to self assembling polyester polymer chains comprising at least one of, two or more adjacent functionalized polymeric repeat units, wherein two adjacent units hereinafter are referred to as a, "functionalized polymeric repeat unit dimer," wherein each unit comprises an esterified acid and alcohol, and wherein a polyme...
Patent
Full-text available
The present disclosure describes a polyester that contains plural pendant adjacent carboxylic acid or acid salt side groups for use in making a toner for use in imaging devices.
Article
Non-aqueous extraction is an attractive alternative to the currently employed warm water process for extraction of bitumen from oil sands, as it could use less energy and water. Hydroxylated cosolvents, such as alcohols, that compete for the adsorptive clay surfaces and help release bitumen components could help improve bitumen recovery. The water...
Article
New density functional theory approach based on a complete active space self-consistent field (CASSCF) reference function in Extended Koopmans' approximation is discussed. Recently, the number of generalizations of density functional theory based on a multiconfigurational CASSCF reference function with exact exchange (CASDFT) was introduced. It was...
Article
In this work, we will address different aspects of self-consistent field coupling of computational chemistry methods at different time and length scales in modern material and biomolecular science. Multiscale methods framework yields dramatically improved accuracy, efficiency, and applicability by coupling models and methods on different scales. Th...
Patent
Full-text available
The present disclosure describes a polyester that contains plural pendant adjacent carboxylic acid or acid salt side groups for use in making a toner for use in imaging devices
Patent
Full-text available
The present disclosure describes a polyester that contains plural pendant adjacent carboxylic acid or acid salt side groups for use in making a toner for use in imaging devices.
Article
We present the results of multiscale modelling of electronic and structural properties of organo-halide perovskites of the type CH3NH3PbX3 in blends of poly(3-hexylthiophene) (P3HT) or carboxylated poly(3-butylthiophene) (P3BT). For this, we use the Density Functional Theory (DFT) with the Universal Force Field (UFF), and then continue with the Mol...
Article
We propose a closure to the integral equations of molecular theory of solvation, particularly suitable for polar and charged macromolecules in electrolyte solution. This includes such systems as oligomeric polyelectrolytes at a finite concentration in aqueous and various non-aqueous solutions, as well as drug-like compounds in solution. The new clo...
Article
Implicit solvent models offer an attractive way to estimate the effects of a solvent environment on the properties of small or large solutes without the complications of explicit simulations. One common test of accuracy is to compute the free energy of transfer from gas to liquid for a variety of small molecules, since many of these values have bee...
Patent
Full-text available
The present disclosure describes a polyester that contains plural pendant adjacent carboxylic acid or acid salt side groups for use in making a toner for use in imaging devices.
Patent
Full-text available
The present disclosure describes a polyester that contains plural pendant adjacent carboxylic acid or acid salt side groups for use in making a toner for use in imaging devices.
Article
Full-text available
Although better means to model the properties of bulk heterojunction molecular blends are much needed in the field of organic optoelectronics, only a small subset of methods based on molecular dynamics- and Monte Carlo-based approaches have been hitherto employed to guide or replace empirical characterization and testing. Here, we present the first...
Patent
Full-text available
The disclosure describes dry acrylate resin particles, optionally, with a C/O of at least about 4, comprising a heterocycle comprising sulfur, exhibiting high charge and improved RH sensitivity.
Patent
Full-text available
The instant disclosure describes methacrylate coated carrier resins with aromatic substituent groups with optionally carbon atoms replaced by heteroatoms such as S, N, and O for charge control and improved RH sensitivity.
Article
Abstract In many real-world commercial applications, such as electrophotographic printing, the adsorption of water on critical surfaces has an overwhelming but poorly understood effect on the desired materials performance. This work is focussed to better understand the effect of water on the triboelectric charge transfer between surfaces in xerogra...
Article
The X-ray crystal structure based models of Iα cellulose nanocrystals (CNC), both pristine and containing surface sulfate groups with negative charge 0-0.34 e/nm(2) produced by sulfuric acid hydrolysis of softwood pulp, feature a highly polarized "crystal-like" charge distribution. We perform sampling using molecular dynamics (MD) of the structural...
Article
Density functional theory (DFT) is applied to three models for carbon-based molecular junctions containing fragments of graphene with covalent edge-bonding to aromatic and aliphatic molecules, with the graphene representing a sp2 hybridized carbon electrode and the molecule representing a molecular layer between two electrodes. DFT results agree we...
Article
Two isostructural low band gap small molecules that contain a one atom substitution, S for Se, were designed and synthesized. The molecules, 7,7'-(4,8-bis(2-ethylhexyloxy)benzodithiophene)bis(6-fluoro-4-(5'-hexyl-[2,2'-bithiophen]-5-yl)benzo[c][1,2,5]thiadiazole) (1) and its selenium analogue, 7,7'-(4,8-bis(2-ethylhexyloxy)benzo[1,2-b:4,5-b']dithio...
Article
Plant biomass recalcitrance, a major obstacle to achieving sustainable production of second generation biofuels, arises mainly from the amorphous cell-wall matrix containing lignin and hemicellulose assembled into a complex supramolecular network that coats the cellulose fibrils. We employed the statistical-mechanical, 3D reference interaction site...
Article
Molecular recognition interactions between kaolinite and a series of heterocyclic aromatic compounds (HAC) representative of the N- and S-containing moieties in petroleum asphaltene macromolecules are investigated using the three-dimensional reference interaction site model with the Kovalenko–Hirata closure approximation (3D-RISM-KH) theory of solv...
Patent
Full-text available
The present embodiments provide a carrier coating comprising one or more monomers having at least one ester functional group and at least one cyclic aliphatic group containing at least one nitrogen atom in the ring structure. In specific embodiments, there is provided a toner carrier comprising: a carrier core; and a carrier coating disposed over...
Patent
Full-text available
The disclosure describes acrylate carrier resins, optionally, with a C/O of at least about 4, comprising a heterocycle comprising sulfur, exhibiting high charge and improved RH sensitivity, carrier compositions comprising the acrylate-coated carriers and developers comprising a toner and the acrylate-coated carrier.
Article
We present a method of DPD simulation based on a coarse-grained effective pair potential obtained from the DRISM-KH molecular theory of solvation. The theory is first used to calculate the radial distribution functions of all-atom solute monomers in all-atom solvent and then to invert them into an effective pair potential between coarse-grained bea...
Patent
Full-text available
The disclosure relates toner additives that provide desired higher toner charge and low relative humidity (RH) sensitivity. The toner additives comprise titania nanotubes (TiNTs) or nanosheets in combination with or in place of the commonly used anatase or rutile crystalline titania. These novel additives comprise tubular or sheets of tubular struc...
Conference Paper
Full-text available
http://meetings.aps.org/link/BAPS.2014.MAR.A19.11 A coarsening method of soft matter sys-tems in solution is presented, in which the coarse grained (CG) force field is de-termined based on the statistical mechanical, integral equation theory of molecular liquids in interaction site representation, also known as reference interaction site model (RIS...
Presentation
Full-text available
Monday–Friday, March 3–7, 2014, Session A19: Focus Session: Theory and Simulations of Macromolecules I - Self Consistent Field Theory, 8:00 AM–11:00 AM, Monday, March 3, (2014)
Article
Cellulose nanocrystals (CNC) exhibit superior mechanical properties and attracted attention as reinforcing additives in polymer nanocomposites. Large-scale use of CNC in polymer and biocomoposite materials is currently limited due to its low solubility in nonpolar solvents. We employ a multiscale modeling platform based on the 3D-RISM-KH molecular...
Article
Density functional theory (DFT), Møller-Plesset second-order perturbation theory (MP2) and semi-empirical methods are employed for the geometry optimization and thermochemistry analysis of π-π stacked di-, tri-, tetra- and pentamer aggregates of the fused polycyclic aromatic hydrocarbons (PAHs) naphthalene, anthracene, phenanthrene, tetracene, pyre...
Technical Report
Full-text available
Article
Efficient conversion of lignocellulosic biomass to second-generation biofuels and valuable chemicals requires de-composition of resilient cell wall structure of plants. Cell wall recalcitrance varies among plant species and even phenotypes, depending on the chemical composition of the non-cellulosic matrix. Changing the amount and composition of br...
Article
Full-text available
Prediction of chemical reactivity has become one of the highest priority tasks of computational chemistry since the development of the methods of modeling electronic structure. Despite the general simplicity of the physical concept of reactivity and the rapid development of modern density functional theory (DFT) methods, this task remains state-of-...
Article
Full-text available
The vanadium and nickel components in heavy oils and bitumen are important impurities in catalytic processing and form aggregates with other asphaltene components. Metalloporphyrins are commonly analyzed using the characteristic Soret band in the UV–vis absorption spectrum. However, the Soret band of metalloporphyrins in petroleum is broadened and...
Article
Current oil sand mining operations in the Athabasca basin are predominantly aqueous-based. Extracts containing large amounts of fines lead to the formation of stable organoclay suspensions in froths giving lower yields and greater tailing wastes and making the development of more efficient extraction methods desirable from both economical and envir...
Article
The surface states model is successful in predicting many salient features of charge transfer in insulative materials, which is critical to electrophotography. This article will discuss how the surface chemistry controls the physics and the chemical potentials, and how it fits the surface states model. The interrelationship of acid‐base K a /K b...
Article
Full-text available
Simulations of microphase separation are carried out using the dissipative particle dynamics (DPD). By varying the concentration and temperature of resin solutions we explore mesomorphologies supported by the all-atom models. We found that for a low degree of functionalization the homogeneously distributed ionomers self-assemble into spherical mice...
Article
In electrophotographic printing, the adsorption of water on critical surfaces has an overwhelming but poorly understood effect on the triboelectric charging. In this work, Molecular Mechanics was used to find the most probable water adsorption sites for isolated PMMA, poly(methyl methacrylate), and isolated silica models, and for intermolecular com...
Article
We developed a technique to decrease memory requirements when solving the integral equations of three-dimensional (3D) molecular theory of solvation, a.k.a. 3D reference interaction site model (3D-RISM), using the modified direct inversion in the iterative subspace (MDIIS) numerical method of generalized minimal residual type. The latter provides r...
Article
Full-text available
We applied a multiscale modeling approach that involves the statistical-mechanical three-dimensional reference interaction site model with the Kovalenko-Hirata closure approximation (3D-RISM-KH molecular theory of solvation) as well as density functional theory (DFT) of electronic structure to study the role of water in aggregation of the asphalten...
Article
We performed density functional theory (DFT) calculations using the WB97Xd functional with a dispersion correction term and the 6-31G(d,p) basis set to study the contributions of π–π stacking and hydrogen-bonding interactions to the aggregation of asphaltene model compounds containing a 2,2′-bipyridine moiety covalently bonded to one (monosubstitut...
Article
Full-text available
We combine the statistical–mechanical 1D/3D-RISM-KH molecular theory of solvation with DFT electronic structure calculations and MD and coarse-grained DPD simulations, and apply them to study association phenomena in synthetic organic soft matter and biomolecular systems. This combined approach from electronic to molecular structure and coarse-grai...
Article
Full-text available
Solvation structure and gelation ability of novel oligomeric electrolyte poly(pyridinium-1,4-diyliminocarbonyl-1,4-phenylenemethylene chloride) (1·Cl) as well as its derivatives 1·X obtained by counterion substitution: X− = BF4−, PF6−, TFSA−, I−, SCN−, DCA−, ClO4−, SO3CF3− have been studied by quantum chemistry methods and integral equation theory...