Results 11 to 20 of about 11,792 (181)

Quantum Chemical Calculations by Parallel Computer from Commodity PC

Nonlinear Analysis, 2007
Computational quantum chemistry helps us to determine, calculate, and study new concepts, compounds, reactions and mechanisms. Such way is very useful with compounds that require exceptionally care in their handling, such as explosives, decreasing risk ...
S. Bekešienė, S. Sėrikovienė
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Modeling Stochastic Chemical Kinetics on Quantum Computers

The Chemical Master Equation (CME) provides a highly accurate, yet extremely resource-intensive representation of a stochastic chemical reaction network and its kinetics due to the exponential scaling of its possible states with the number of reacting species.
Kabengele, Tilas, Lokare, Yash M., Marston, J. B., Rubenstein, Brenda M.   +3 more
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Accurate Chemical Reaction Modeling on Noisy Intermediate-Scale Quantum Computers Using a Noise-Resilient Wavefunction Ansatz

Quantum computing is of great potential for chemical system simulations. In this study, we propose an efficient protocol of quantum computer based simulation of chemical systems which enables accurate chemical reaction modeling on noisy intermediate-scale quantum (NISQ) devices.
Zeng, Xiongzhi, Zhang, Huili, Zhang, Shizheng, Liu, Pei, Linghu, Kehuan, Cui, Jiangyu, Cai, Xiaoxia, Liu, Jie, Li, Zhenyu, Yang, Jinlong   +9 more
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High-resolution hybrid inversion of IASI ammonia columns to constrain US ammonia emissions using the CMAQ adjoint model [PDF]

Atmospheric Chemistry and Physics, 2021
Ammonia (NH3) emissions have large impacts on air quality and nitrogen deposition, influencing human health and the well-being of sensitive ecosystems.
Y. Chen, H. Shen, J. Kaiser, J. Kaiser, Y. Hu, S. L. Capps, S. Zhao, A. Hakami, J.-S. Shih, G. K. Pavur, M. D. Turner, D. K. Henze, J. Resler, A. Nenes, A. Nenes, S. L. Napelenok, J. O. Bash, K. M. Fahey, G. R. Carmichael, T. Chai, L. Clarisse, P.-F. Coheur, M. Van Damme, A. G. Russell   +23 more
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DETERMINATION OF THE OPTIMAL CONFIGURATION OF TRIPLE CHELATE COMPLEXES OF THE ESSENTIAL TRACE ELEMENT ZINC WITH VITAMIN C AND ESSENTIAL AMINO ACIDS

Современная наука и инновации, 2023
Within the framework of this work, the optimal configuration of triple chelate complexes of the trace element zinc with vitamin C and essential amino acids was determined using computer quantum chemical modeling.
A. V. Blinov, M. A. Pirogov, A. A. Gvozdenko, Al. B. Golik, A. A. Yakovenko, A. A. Blinova   +5 more
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Theoretical Studies and Computer Modeling of Supramolecular Chemical Systems: Structure, Properties and Reactivity

Chemistry Proceedings, 2022
The results of my research in the fields of theoretical studies and computer modeling of supramolecular chemical systems were presented. The main attention was focused on theoretical studies in the following topics: cycloaddition and nucleophilic ...
Alexander S. Novikov
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DETERMINATION OF OPTIMAL PARAMETERS FOR SYNTHESIS OF SILVER NANOPARTICLES STABILIZED WITH POLYETHYLENE GLYCOL

Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов, 2021
Within the framework of this work, the results are presented of a study of the effect of the concentrations of the stabilizer and precursor on the synthesis of silver nanoparticles.
A.V. Blinov, A.A. Gvozdenko, А.A. Blinova, A.V. Kobina, A.B. Golik, D.G. Maglakelidze, O.K. Vishnitskaya   +6 more
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Computational Studies on the Interaction of Organophosphorus Pesticides with Acetylcholinesterase and Butyrylcholinesterase: Quantum Chemical Cluster Model and HSAB Approaches

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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Development of a biologically active nanosystem based on riboflavin, a microelement of copper and L-lysine amino acid

Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов, 2023
А biologically active nanosystem based on riboflavin, copper microelement and the amino acid lysine copper lysinatoriboflavinate has been developed. The obtained sample of the biologically active additive was studied by a complex of modern methods of ...
A.V. Blinov, A.B. Golik, A.A. Gvozdenko, E.S. Kastarnova, V.A. Orobets, A.A. Yakovenko, T.N. Bakholdina   +6 more
doaj   +1 more source

Can the Hexagonal Ice-like Model Render the Spectroscopic Fingerprints of Structured Water? Feedback from Quantum-Chemical Computations [PDF]

Entropy, 2014
The spectroscopic features of the multilayer honeycomb model of structured water are analyzed on theoretical grounds, by using high-level ab initio quantum-chemical methodologies, through model systems built by two fused hexagons of water molecules: the monomeric system [H19O10], in different oxidation states (anionic and neutral species). The findings
Javier Segarra-Martí, Daniel Roca-Sanjuán, Manuela Merchán   +2 more
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