Results 11 to 20 of about 100,963 (264)

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 Blanchard, Pei Zhang, Debsindhu Bhowmik, Kshitij Mehta, John Gounley, Samuel Temple Reeve, Stephan Irle, Massimiliano Lupo Pasini   +7 more
openaire   +1 more source

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
doaj   +1 more source

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
openaire   +2 more sources

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
doaj   +1 more source

How Water's Properties Are Encoded in Its Molecular Structure and Energies. [PDF]

, 2017
How are water's material properties encoded within the structure of the water molecule? This is pertinent to understanding Earth's living systems, its materials, its geochemistry and geophysics, and a broad spectrum of its industrial chemistry. Water has
Brini, Emiliano, Dill, Ken A, Fennell, Christopher J, Fernandez-Serra, Marivi, Hribar-Lee, Barbara, Lukšič, Miha   +5 more
core   +1 more source

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
openaire   +2 more sources

Nature as a Network of Morphological Infocomputational Processes for Cognitive Agents [PDF]

, 2017
This paper presents a view of nature as a network of infocomputational agents organized in a dynamical hierarchy of levels. It provides a framework for unification of currently disparate understandings of natural, formal, technical, behavioral and social
Dodig Crnkovic, Gordana
core   +2 more sources