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Quantum chemical designing of novel fullerene-free acceptor molecules for organic solar cell applications
Organic solar cells (OSCs) with bulk heterojunction (BHJ) structures consisting of electron-donor and electron-acceptor materials have achieved...
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Role of Oxygen in PECVD Carbon Nanotubes Growth: Experiments and Modeling
We investigate by modeling supported by experiments the role of oxygen in carbon nanotubes (CNT) growth by plasma enhanced chemical vapor deposition...
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Unraveling redox pathways of the disulfide bond in dimethyl disulfide: Ab initio modeling
ContextIn cellular environments, the reduction of disulfide bonds is pivotal for protein folding and synthesis. However, the intricate enzymatic...
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Quantification of Deviation of Size Dependent Field Enhancement Factor of Silicon Nanowires Array through Theoretical Modeling
In the present paper, we report the observations of field emission (FE) from silicon nanowires array (Si-NWsA) synthesized on p-type Si (100) using...
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Mechanism of Dehydrohalogenation of 2,2-Di(4-chlorophenyl)-1,1,1-trichloroethane in NaOH–N,N-Dimethylformamide System: A Quantum-Chemical Approach
AbstractThe processes of alkaline hydrolysis of an amide solvent and the dehydrochlorination reaction of 2,2-di(4-chlorophenyl)-1,1,1-trichloroethane...
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Quantum-Chemical Modeling of the Mass-analyzed Threshold Ionization Spectra of Ferrocene and Cobaltocene
AbstractThe vibronic structures of the mass-selective threshold ionization spectra of ferrocene and cobaltocene are simulated within the framework of...
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Molecular Modeling of the Interaction of a Cluster of Chromium-Containing Polyacrylonitrile with Pollutant Gases
AbstractThe possibility of the adsorption of priority pollutant gases (nitrogen dioxide, methane, ammonia, sulfur oxide (II), hydrogen sulfide,...
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Kinetic Modeling of the Effect of the Conditions of Conjugate Oxidation of Propane and Ethylene on the Yield of Propylene
AbstractThe study of the oxidation of propane-ethylene mixtures by numerical kinetic modeling allowed us to establish that in the range of 400–600°C...
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Molecular Descriptors in QSPR/QSAR Modeling
Molecular descriptorsMolecular descriptors are mathematical representation of a molecule obtained by a well-specified algorithm applied to a defined...
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Modeling Reaction Mechanism of Cocaine Hydrolysis and Rational Drug Design for Therapeutic Treatment of Cocaine Abuse
Cocaine is a widely abused heterocyclic drug and there is no available anti-cocaine therapeutic. The disastrous medical and social consequences of...
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Mathematical Modeling of Micro-/Nanoparticles Transport in Blood Vessels: A Review
Targeted drug delivery using drug-carrying nanoparticles has emerged as a promising approach for the treatment of diseases such as cancer. This...
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Computational Modeling in the Development of Antiviral Agents
As a result of the damage that viruses have done over time, humans have developed a variety of defenses against viral illnesses, such as vaccines and...
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Catalytic decomposition of organic/inorganic peroxides via 1-3D carbon matrices: empirical and quantum-chemical study
The catalytic decomposition of the inorganic (hydrogen peroxide) and organic (benzoyl and lauroyl) peroxides by a different type of carbon matrices...
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Modeling Enzyme-Substrate Interaction with Localization-Delocalization Matrices
Enzymes are life’s catalysts par excellence. They are incredibly efficient and are mainly composed of protein—save prosthetic groups and/or nucleic...
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Catalytic activity of bimetallic nanoparticles M@Pd (M = Ni, Cu, Ag, Pt, Au) in deoxygenation of carboxylic acids: a quantum chemical evaluation
The key intermediates and transition states of the mechanisms of propionic acid decarbonylation and decarboxylation on icosahedral monometallic...
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Application of molecular dynamic simulations in modeling the excited state behavior of confined molecules
AbstractRelative to isotropic organic solvent medium, the structure and conformation of a reactant molecule in an organized and confining medium are...
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Organic Polyradicals Based on Acenes. Computational Modeling
AbstractNew organic polyspin molecules constructed on the basis of acenes and stable radicals (1,2,3,5-di-thiadiazolyl, 1,5-dimethyl-6-oxoverdazyl,...
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Quantum Chemical Modeling of the Spectral Properties of a BODIPY Dye with Different Substituents
AbstractThe effect strong electron-donating substituents (3- and 4-aminophenyl groups) in positions 3 and 5 of the dye...
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Discovery of novel anticancer candidates based on a combination strategy of synthesis, characterization, biological activity evaluation, consensus docking and molecular modeling
Through the Kabachnic-Fields three-component reaction of 3(2-amino-acetyl)-quinazolin-4(3H)-one, compound III, various aromatic aldehydes, triphenyl...
