Results 1 to 10 of about 1,035,532 (286)
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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A Quantum Finite Automata Approach to Modeling the Chemical Reactions [PDF]
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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Quantum chemical modeling of organic enhanced atmospheric nucleation: A critical review
WIREs Computational Molecular Science, 2023 Aerosol particles are important for our global climate, but the mechanisms and especially the relative importance of various vapors for new particles formation (NPF) remain uncertain.
J. Elm +10 more
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Computed Quantum Chemical Modeling of the Effect of Nanosilver on Coronavirus COVID-1
Pharmacophore, 2021 This article presents an analysis of available scientific data on the morphology and nanostructure of the COVID-19 coronavirus. Possible mechanisms of influence of nanosilver particles on the coronavirus are considered.
Veronika Viktorovna Mishununa +14 more
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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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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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Modelling of conformational change within photosynthetic reaction center of Rb. sphaeroides bacteria [PDF]
Компьютерные исследования и моделирование, 2009 A possible conformational change, which accompanies electron tranport in Rb. sphaeroides photosynthetic reaction center (RC), was studied using quantum-chemical approach.
P. A. Mamonov +3 more
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Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов, 2023 In this paper, a computer quantum-chemical simulation of the interaction of selenium nanoparticles with quaternary ammonium compounds was carried out, in which models of molecular complexes, electron density distribution, as well as higher populated and ...
A.V. Blinov +6 more
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Modeling of Complex Interfaces: From Surface Chemistry to Nano Chemistry
Nanomaterials, 2020 For a few years now, quantum chemical modeling of materials has experienced a tremendous boost due to the increasing computational power [...]
Jelle Vekeman, Frederik Tielens
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