Results 11 to 20 of about 100,827 (266)

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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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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Survey on Quantum Circuit Compilation for Noisy Intermediate-Scale Quantum Computers: Artificial Intelligence to Heuristics

IEEE Transactions on Quantum Engineering, 2021
Computationally expensive applications, including machine learning, chemical simulations, and financial modeling, are promising candidates for noisy intermediate scale quantum (NISQ) computers.
Janusz Kusyk, Samah M. Saeed, Muharrem Umit Uyar   +2 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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Computational Workflow for Accelerated Molecular Design Using Quantum Chemical Simulations and Deep Learning Models

, 2022
Efficient methods for searching the chemical space of molecular compounds are needed to automate and accelerate the design of new functional molecules such as pharmaceuticals. Given the high cost in both resources and time for experimental efforts, computational approaches play a key role in guiding the selection of promising molecules for further ...
Andrew Blanchard, Pei Zhang, Debsindhu Bhowmik, Kshitij Mehta, John Gounley, Samuel Temple Reeve, Stephan Irle, Massimiliano Lupo Pasini   +7 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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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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Calculating energy derivatives for quantum chemistry on a quantum computer [PDF]

, 2019
Modeling chemical reactions and complicated molecular systems has been proposed as the `killer application' of a future quantum computer. Accurate calculations of derivatives of molecular eigenenergies are essential towards this end, allowing for ...
Bonet-Monroig, X., Buda, F., DiCarlo, L., Dutkiewicz, A., O'Brien, T. E., Sagastizabal, R., Senjean, B., Visscher, L.   +7 more
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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
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