Results 11 to 20 of about 40,239 (260)
QUANTUM-CHEMICAL MODELING BI CLUSTERS [PDF]
Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов, 2011 In this paper results of calculations by quantum-chemical methods of structure and power parameters of nanoclusters of bismuth Bi8, Bi18, Bi50, Bi98, Bi162 are presented.
E.N. Gribanov +2 more
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Towards Quantum-Chemical Modeling of the Activity of Anesthetic Compounds. [PDF]
Int J Mol Sci, 2021 The modeling of the activity of anesthetics is a real challenge because of their unique electronic and structural characteristics. Microscopic approaches relevant to the typical features of these systems have been developed based on the advancements in the theory of intermolecular interactions.
Cukras J, Sadlej J.
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Quantum chemical modeling of alkane 2D monolayer formation on graphene
JCIS OpenThe paper presents a quantum chemical approach for assessment of the thermodynamic parameters of association for alkanes CnH2n+2 (n = 6–14) and polyaromatic hydrocarbons (PAH) of the coronene series as model structures of the graphene surface within the ...
E.S. Kartashynska
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The structure of DNA fragments: Quantum-chemical modelling
BBA Advances, 2022 In this review, we analyze and systematize our computational studies of the nucleic acid duplex formations and thermodynamic stability under the different factors of investigation. The proposed structural models of mini-helix contains N nucleobase pairs (N = 3-5); QM structural data suggest that the helical conformations of mini-helix adopt geometrical
Leonid Gorb +2 more
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Quantum Chemical Modeling of Hydrogen Bonding in Ionic Liquids. [PDF]
Top Curr Chem (Cham), 2017 Hydrogen bonding (H-bonding) is an important and very general phenomenon. H-bonding is part of the basis of life in DNA, key in controlling the properties of water and ice, and critical to modern applications such as crystal engineering, catalysis applications, pharmaceutical and agrochemical development.
Hunt PA.
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QUANTUM-CHEMICAL SIMULATION OF THE INTERACTION OF AMINO ACIDS WITH CALCIUM CARBONATE
Современная наука и инновации, 2023 This article presents the results of quantum chemical modeling of the interaction of the CO32-anion with a number of proteinogenic amino acids to identify the most energetically advantageous system and further compare with the results of a laboratory ...
D. M. Remizov +4 more
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CHIMIA, 2014 Much of the focus of quantum chemical modeling and simulation is on understanding chemical phenomena and in assisting experiment to further improve and develop the respective chemistry.
Hans Peter Lüthi, Antonio Togni
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Molecules, 2020 Hydrated copolymers of N-vinylpyrrolidone (VP) with triethylene glycol dimethacrylate as a promising platform for biologically active compounds (BAC) were investigated by different physical chemical methods (dynamic light scattering, infrared ...
Svetlana V. Kurmaz +5 more
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Modeling the Energy Landscape of Side Reactions in the Cytochrome bc1 Complex
Frontiers in Chemistry, 2021 Much of the metabolic molecular machinery responsible for energy transduction processes in living organisms revolves around a series of electron and proton transfer processes.
Peter Husen, Ilia A. Solov’yov
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Chemistry Proceedings, 2023 2-(Ethoxymethylene)malononitrile (1) is a very convenient building block for the construction of various heterocycles and it is assumed to be an intermediate in different three-component reactions. Here, we present the results of XRD of (1) demonstrating
Vyacheslav S. Grinev +3 more
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