Results 11 to 20 of about 11,353 (143)

High-resolution hybrid inversion of IASI ammonia columns to constrain US ammonia emissions using the CMAQ adjoint model [PDF]

Atmospheric Chemistry and Physics, 2021
Ammonia (NH3) emissions have large impacts on air quality and nitrogen deposition, influencing human health and the well-being of sensitive ecosystems.
Y. Chen, H. Shen, J. Kaiser, J. Kaiser, Y. Hu, S. L. Capps, S. Zhao, A. Hakami, J.-S. Shih, G. K. Pavur, M. D. Turner, D. K. Henze, J. Resler, A. Nenes, A. Nenes, S. L. Napelenok, J. O. Bash, K. M. Fahey, G. R. Carmichael, T. Chai, L. Clarisse, P.-F. Coheur, M. Van Damme, A. G. Russell   +23 more
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DETERMINATION OF THE OPTIMAL CONFIGURATION OF TRIPLE CHELATE COMPLEXES OF THE ESSENTIAL TRACE ELEMENT ZINC WITH VITAMIN C AND ESSENTIAL AMINO ACIDS

Современная наука и инновации, 2023
Within the framework of this work, the optimal configuration of triple chelate complexes of the trace element zinc with vitamin C and essential amino acids was determined using computer quantum chemical modeling.
A. V. Blinov, M. A. Pirogov, A. A. Gvozdenko, Al. B. Golik, A. A. Yakovenko, A. A. Blinova   +5 more
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Computational Workflow for Accelerated Molecular Design Using Quantum Chemical Simulations and Deep Learning Models

, 2022
Efficient methods for searching the chemical space of molecular compounds are needed to automate and accelerate the design of new functional molecules such as pharmaceuticals. Given the high cost in both resources and time for experimental efforts, computational approaches play a key role in guiding the selection of promising molecules for further ...
Andrew E. Blanchard, Pei Zhang, Debsindhu Bhowmik, Kshitij Mehta, John Gounley, Samuel Temple Reeve, Stephan Irle, Massimiliano Lupo Pasini   +7 more
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Theoretical Studies and Computer Modeling of Supramolecular Chemical Systems: Structure, Properties and Reactivity

Chemistry Proceedings, 2022
The results of my research in the fields of theoretical studies and computer modeling of supramolecular chemical systems were presented. The main attention was focused on theoretical studies in the following topics: cycloaddition and nucleophilic ...
Alexander S. Novikov
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DETERMINATION OF OPTIMAL PARAMETERS FOR SYNTHESIS OF SILVER NANOPARTICLES STABILIZED WITH POLYETHYLENE GLYCOL

Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов, 2021
Within the framework of this work, the results are presented of a study of the effect of the concentrations of the stabilizer and precursor on the synthesis of silver nanoparticles.
A.V. Blinov, A.A. Gvozdenko, А.A. Blinova, A.V. Kobina, A.B. Golik, D.G. Maglakelidze, O.K. Vishnitskaya   +6 more
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Computational Studies on the Interaction of Organophosphorus Pesticides with Acetylcholinesterase and Butyrylcholinesterase: Quantum Chemical Cluster Model and HSAB Approaches

Crystals, 2023
In the present study, the interaction between organophosphorus pesticides and cholinesterase enzymes was investigated by quantum chemical cluster model and hard-soft acid-base (HSAB) approaches. The computational results of the equilibrium structure and reaction enthalpy were used to decipher the mechanism of organophosphorus pesticides coumaphos ...
Shu-Chun Chi, Chia Ming Chang
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Development of a biologically active nanosystem based on riboflavin, a microelement of copper and L-lysine amino acid

Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов, 2023
А biologically active nanosystem based on riboflavin, copper microelement and the amino acid lysine copper lysinatoriboflavinate has been developed. The obtained sample of the biologically active additive was studied by a complex of modern methods of ...
A.V. Blinov, A.B. Golik, A.A. Gvozdenko, E.S. Kastarnova, V.A. Orobets, A.A. Yakovenko, T.N. Bakholdina   +6 more
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Can the Hexagonal Ice-like Model Render the Spectroscopic Fingerprints of Structured Water? Feedback from Quantum-Chemical Computations [PDF]

Entropy, 2014
The spectroscopic features of the multilayer honeycomb model of structured water are analyzed on theoretical grounds, by using high-level ab initio quantum-chemical methodologies, through model systems built by two fused hexagons of water molecules: the monomeric system [H19O10], in different oxidation states (anionic and neutral species). The findings
Javier Segarra-Martí, Daniel Roca-Sanjuán, Manuela Merchán   +2 more
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COMPUTER QUANTUM-CHEMICAL SIMULATION OF POLYMERIC STABILIZATION OF SILVER NANOPARTICLES

Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов, 2019
The paper presents the results of simulation the process of the silver nanoparticle stabilization with polyvinylpyrrolidone. The quantum chemical simulation was carried out in a QChem application using the IQmol molecular editor.
A.V. Blinov, M.A. Yasnaya, A.A. Blinova, I.M. Shevchenko, E.V. Momot, A.A. Gvozdenko, A.O. Senkova   +6 more
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Influence of derivatives of 2-((6-r-quinolin-4-yl)thio)acetic acid on rhizogenesis of Paulownia clones

Regulatory Mechanisms in Biosystems, 2022
In recent years, the demand for effective and low-toxic stimulators of rhizogenesis, which are used in microclonal propagation of plants, has been increasing in Ukraine.
M. Zavhorodnii, N. Derevianko, T. Shkopynska, M. Kornet, O. Brazhko   +4 more
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