Results 21 to 30 of about 100,827 (266)
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 +5 more
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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
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COMPUTER QUANTUM-CHEMICAL SIMULATION OF POLYMERIC STABILIZATION OF SILVER NANOPARTICLES
Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов, 2019 The paper presents the results of simulation the process of the silver nanoparticle stabilization with polyvinylpyrrolidone. The quantum chemical simulation was carried out in a QChem application using the IQmol molecular editor.
A.V. Blinov +6 more
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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
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Regulatory Mechanisms in Biosystems, 2022 In recent years, the demand for effective and low-toxic stimulators of rhizogenesis, which are used in microclonal propagation of plants, has been increasing in Ukraine.
M. Zavhorodnii +4 more
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Investigation of Structural Dynamics of Enzymes and Protonation States of Substrates Using Computational Tools. [PDF]
, 2016 This review discusses the use of molecular modeling tools, together with existing experimental findings, to provide a complete atomic-level description of enzyme dynamics and function.
Chang, Chia-En A +3 more
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Quantum-chemical study of dispersion medium influence on the emulsifying ability of milk proteins [PDF]
Vestnik MGTU, 2016 Nowadays the products containing milk proteins are widely used in meat industry. Due to these substances application protein-fatty emulsions are stabilized, products consistency, succulence and appearance are made better.
Borisenko A. A.
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RSC Advances, 2018 Chemical reaction-transport model of ZnO thin film deposited by DEZn and O2 in MOCVD.
Jian Li +5 more
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Computer-Aided Drug Design in Epigenetics
Frontiers in Chemistry, 2018 Epigenetic dysfunction has been widely implicated in several diseases especially cancers thus highlights the therapeutic potential for chemical interventions in this field.
Wenchao Lu +9 more
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A full circuit-based quantum algorithm for excited-states in quantum chemistry [PDF]
QuantumUtilizing quantum computer to investigate quantum chemistry is an important research field nowadays. In addition to the ground-state problems that have been widely studied, the determination of excited-states plays a crucial role in the prediction and ...
Jingwei Wen +9 more
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