Results 1 to 10 of about 8,513,580 (281)
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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Recent Trends in Quantum Chemical Modeling of Enzymatic Reactions [PDF]
Journal of the American Chemical Society, 2017 The quantum chemical cluster approach is a powerful method for investigating enzymatic reactions. Over the past two decades, a large number of highly diverse systems have been studied and a great wealth of mechanistic insight has been developed using this technique. This Perspective reviews the current status of the methodology.
Fahmi Himo
exaly +4 more sources
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 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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Scaling active spaces in simulations of surface reactions through sample-based quantum diagonalization [PDF]
Scientific ReportsQuantum-chemical simulations are essential for predicting energies of chemical reactions. Accurately solving the many-body Schrödinger equation for reagent and product states of most relevant chemical processes is, however, unfeasible.
Marco Antonio Barroca +8 more
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Quantum Chemical Modeling of Pressure-Induced Spin Crossover in Octahedral Metal-Ligand Complexes. [PDF]
Chemphyschem, 2019 Stauch T, Chakraborty R, Head-Gordon M.
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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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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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