Results 31 to 40 of about 11,353 (143)

Computer quantum chemical simulation of the interaction of magnesium phosphate with essential amino acids

Современная наука и инновации
As part of this work, a computer quantum chemical simulation of the interaction of magnesium phosphate with essential amino acids was carried out in order to determine the optimal stabilizer for Mg3(PO4)2 nanoparticles.
A. A. Blinova, M. A. Pirogov, I. M. Shevchenko, P. S. Leontev, D. D. Filippov, E. S. Kuznetsov   +5 more
doaj   +1 more source

Investigation of the process of stabilization of cobalt (II, III) oxide nanoparticles with alkyldimethylbenzylammonium chloride

Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов
In this work, samples of cobalt (II, III) oxide nanoparticles stabilized with alkyldimethylbenzylammonium chloride were obtained by chemical precipitation in an aqueous medium.
D.D. Filippov, A.A. Nagdalyan, A.V. Blinov, Z.A. Rekhman, A.B. Golik, M.A. Pirogov, D.B. Golik   +6 more
doaj   +1 more source

Computed Quantum Chemical Modeling of the Effect of Nanosilver on Coronavirus COVID-1 [PDF]

Pharmacophore, 2021
Veronika Viktorovna Mishununa, Mansur Musaevich Chapanov, Kamilla Imranovna Gakaeva, Madina Beslanovna Tsoroeva, Salima Alberdovna Kazanova, Mariya Igorevna Gorlova, Anastasiya Aleksandrovna Blinova, Anna Aleksandrovna Remizova, Alexey Alekseevich Gvozdenko, Alexey Borisovich Golik, Daniil Remizov, Artem Evgenevich Mishvelov, Marina Petrovna Marinicheva, Sergey Nikolaevich Povetkin, Egor Leonidovich Demchenkov   +14 more
openaire   +1 more source

SpaGrOW—A Derivative-Free Optimization Scheme for Intermolecular Force Field Parameters Based on Sparse Grid Methods

Entropy, 2013
Molecular modeling is an important subdomain in the field of computational modeling, regarding both scientific and industrial applications. This is because computer simulations on a molecular level are a virtuous instrument to study the impact of ...
Dirk Reith, Marco Hülsmann
doaj   +1 more source

Quantum Chemical Study of the Structure and Properties of a Quinolysine Alkaloid Derivative Molecule

Қарағанды университетінің хабаршысы. Физика сериясы
Derivatives of quinolisidine alkaloids obtained from plants of the genus Lupinus and Anabasis is one of such important compounds from the point of view of searching for new biologically active substances.
K.B. Kopbalina, A.S. Makhmutova, D.M. Turdybekov, M.B. Smirnov, N.Kh. Ibraev   +4 more
doaj   +1 more source

Rapidly Achieving Chemical Accuracy with Quantum Computing Enforced Language Model

Finding accurate ground state energy of a many-body system has been a major challenge in quantum chemistry. The integration of classic and quantum computers has shed new light on resolving this outstanding problem. Here we propose QiankunNet-VQE, a transformer based language models enforced with quantum computing to learn and generate quantum states ...
Shang, Honghui, Zeng, Xiongzhi, Gong, Ming, Wu, Yangju, Guo, Shaojun, Qian, Haoran, Zha, Chen, Fan, Zhijie, Yan, Kai, Zhu, Xiaobo, Li, Zhenyu, Luo, Yi, Pan, Jian-Wei, Yang, Jinlong   +13 more
openaire   +2 more sources

Thermal transport in Ag 8 T S 6 ( T = Si, Ge, Sn) argyrodites: an integrated experimental, quantum-chemical, and computational modelling study

Journal of Materials Chemistry A
Published by RSC, London ˜[u.a.]œ
Bustamante, Joana, Ghata, Anupama, Naik, Aakash A., Ertural, Christina, Ueltzen, Katharina, Zeier, Wolfgang G., George, Janine   +6 more
openaire   +3 more sources

A Review on Vehicle Tire Elastomers and Tire Wear Particles: Composition, Degradation Mechanisms, Analytical Methods, and Predictive Multiscale Computational Modeling

Advances in Polymer Technology
The study of the properties, chemical composition, and degradation patterns of rubber materials used in vehicle tires remains a complex and interdisciplinary task.
Roman Tangalychev, Vasilii Korotenko, Valentin Ivanov   +2 more
doaj   +1 more source

Studying the phase diagram of the three-flavor Schwinger model in the presence of a chemical potential with measurement- and gate-based quantum computing

Physical Review D
We propose an ansatz quantum circuit for the variational quantum eigensolver (VQE), suitable for exploring the phase structure of the multiflavor Schwinger model in the presence of a chemical potential. Our ansatz is capable of incorporating relevant model symmetries via constrains on the parameters, and can be implemented on circuit-based as well as ...
Stephan Schuster, Stefan Kühn, Lena Funcke, Tobias Hartung, Marc-Oliver Pleinert, Joachim von Zanthier, Karl Jansen   +6 more
openaire   +4 more sources

A structural study of N-(2-(2-(2-azidoethoxy)ethoxy)ethyl)-4,6-di(aziridin-1-yl)-1,3,5- triazin-2-amine by density functional theory calculations

Научно-технический вестник информационных технологий, механики и оптики
Currently, antitumor drug therapy is represented by three directions: chemotherapy, targeted therapy and immunotherapy. Chemotherapy is a non-specific treatment that uses chemicals that inhibit cell proliferation, affect cellular DNA or RNA and cellular ...
K. V. Timoshchuk, I. S. Chernov, O. S. Shemchuk, A. V. Protas, O. V. Mikolaichuk, E. A. Popova, O. E. Molchanov, D. N. Maistrenko   +7 more
doaj   +1 more source