Results 1 to 10 of about 199,031 (171)
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 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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A quantum chemical dataset of interacting molecular pairs for chemical reaction studies [PDF]
Journal of CheminformaticsUnderstanding molecular interactions beyond single-molecule properties is critical for studying real-world chemical systems. Quantum chemical calculations of molecule–molecule interactions are computationally demanding, making large, publicly available ...
Seunghun Jang, Gyoung S. Na
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QUANTUM-CHEMICAL MODELING OF BISMUTH’S HYDROGENATED CLUSTERS [PDF]
Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов, 2013 The paper presents the results of calculations of structure and energy parameters of BinHm nanoclusters by quantum-chemical methods.
E.N. Gribanov +2 more
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Magnetochemistry, 2022 Quantum chemical methods for the calculation of indirect NMR spin–spin coupling constants and chemical shifts are always in progress. They never stay the same due to permanently developing computational facilities, which open new perspectives and create ...
Irina L. Rusakova
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Biodiesel fuel. Part III. Quantum chemical research and simulation of the process
Известия высших учебных заведений: Проблемы энергетики, 2023 THE PURPOSE. The purpose of this work was to use the associated paradigm for a correct quantum-chemical description of non-catalytic and catalytic supercritical fluid processes of transesterification of triglycerides with alcohols and hydrolysis of ...
S. V. Mazanov +7 more
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A Quantum Finite Automata Approach to Modeling the Chemical Reactions
Frontiers in Physics, 2020 In recent years, the modeling interest has increased significantly from molecular level to atomic and quantum levels. Computational chemistry plays a significant role in designing computational models for the operation and simulation of systems ranging ...
Amandeep Singh Bhatia, Shenggen Zheng
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Pharmaceutics, 2022 Nanosized systems of DOX with antitumor activity on the base of micelle-like particles of amphiphilic thermosensitive copolymers of N-vinylpyrrolidone (VP) with triethylene glycol dimethacrylate (TEGDM), and N-vinylpyrrolidone and methacrylic acid (MAA ...
Svetlana V. Kurmaz +6 more
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Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов, 2023 In this study, the optimal configuration of the molecular system «manganese silicate nanoparticles - essential amino acid» was determined using quantum chemical simulation.
A.A. Blinova +5 more
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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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