Results 1 to 10 of about 100,963 (264)

Computer quantum chemical modeling of the interaction of calcium phosphate with amino acids

Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов, 2022
In this work, a quantum-chemical modeling of the process of interaction of calcium phosphate with amino acids was carried out. Within the framework of the quantum chemical modeling, the total energy of the molecular complex E, the energy difference ...
A.A. Blinova, A.V. Blinov, M.A. Pirogov, D.G. Maglakelidze, A.A. Yakovenko   +4 more
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Computer quantum-chemical modeling of the interaction of selenium nanoparticles with quaternary ammonium compounds

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, M.A. Pirogov, A.A. Gvozdenko, A.B. Golik, Z.A. Rekhman, M.A. Kolodkin, D.D. Filippov   +6 more
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The computer quantum chemical modeling of basic magnesium carbonate stabilized by biopolymers

Современная наука и инновации
As part of this work, computer quantum chemical modeling of the stabilization of basic magnesium carbonate by biopolymer molecules: hydroxyethylcellulose, methylcellulose, chitosan and hyaluronic acid was carried out.
A. V. Blinov, A. A. Gvozdenko, A. B. Golik, M. A. Kolodkin, M. A. Pirogov   +4 more
doaj   +2 more sources

From molecules to data: the emerging impact of chemoinformatics in chemistry [PDF]

Journal of Cheminformatics
Chemoinformatics is a rapidly advancing field that integrates chemistry, computer science, and data analysis to enhance the study and application of chemical systems.
Anup Basnet Chetry, Keisuke Ohto
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Data-Driven Modeling of S0 -> S1 Excitation Energy in the BODIPY Chemical Space: High-Throughput Computation, Quantum Machine Learning, and Inverse Design [PDF]

The Journal of chemical physics, 2021
Derivatives of BODIPY are popular fluorophores due to their synthetic feasibility, structural rigidity, high quantum yield, and tunable spectroscopic properties. While the characteristic absorption maximum of BODIPY is at 2.5 eV, combinations of functional groups and substitution sites can shift the peak position by +/- 1 eV.
Gupta, Amit, Chakraborty, Sabyasachi, Ghosh, Debashree, Ramakrishnan, Raghunathan   +3 more
openaire   +4 more sources

QUANTUM-CHEMICAL SIMULATION OF COPPER OXIDE NANOPARTICLES STABILIZATIO

Современная наука и инновации, 2022
The article presents the results of quantum-chemical simulation of the copper oxide nanoparticles stabilization process with various stabilizers. The simulation was carried out using the QChem software and the IQmol molecular editor.
D. M. Remizov, A. A. Gvozdenko, A. V. Blinov, V. V. Raffa, A. B. Golik, D. G. Maglakelidze, A. A. Blinova   +6 more
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Spectral manifestations of amino acids from immunoglobulin and tumor necrosis factor composition intermolecular interaction and effect of cyanine 7 on this interaction [PDF]

Известия Саратовского университета. Новая серия: Физика, 2022
Immunoglobulin and tumor necrosis factor complex formation, which is the basis of immunosuppressive drug etanercept therapeutic action, has been studied using quantum chemical modeling and molecular dynamics. The effect on the possibility of cyanine 7 on
Plastun, Inna L'vovna, Naumov, Anatoly A., Zhulidin, Pavel Andreevich, Filin, Pavel Dmitrievich   +3 more
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Computer simulation of properties of pheromon molecules of Siberian silk moth [PDF]

Сибирский лесной журнал, 2021
The Siberian silk moth Dendrolimus sibiricus Tschetv. is one of the most dangerous pests of taiga forests. Large-scale outbreaks of the population and the expansion of the pest’s habitat attract scientists to the study of insect sex pheromones.
P. V. Artyushenko, P. E. Tsikalova, F. N. Tomilin   +2 more
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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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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
doaj   +1 more source