Results 41 to 50 of about 11,792 (181)

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

Laser Cooling of an Optomechanical Crystal Resonator to Its Quantum Ground State of Motion [PDF]

, 2012
Quantum mechanics continues to intrigue us with bizarre predictions that seemingly run counter to our everyday classical intuition. Superposition, zero-point motion, entanglement, and inescapable bounds on measurement precision are just a few purely ...
Chan, Jasper
core   +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

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

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

Análise de equilíbrio, cinética química da ignição térmica e propagação de chama plana laminar de misturas de hidrocarbonetos leves com ar [PDF]

, 2004
Dissertação (mestrado) - Universidade Federal de Santa Catarina, Centro Tecnológico. Programa de Pós-Graduação em Engenharia MecânicaEste trabalho analisa aspetos da cinética e do equilíbrio químico da combustão de hidrocarbonetos alifáticos saturados e ...
Cancino, Leonel Rincón
core  

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

A Quantum-Quantum Metropolis Algorithm [PDF]

, 2012
The classical Metropolis sampling method is a cornerstone of many statistical modeling applications that range from physics, chemistry, and biology to economics.
Yung, Man-Hong, Aspuru-Guzik, Alan
core   +1 more source

Computing the aqueous solubility of organic drug-like molecules and understanding hydrophobicity

, 2015
This thesis covers a range of methodologies to provide an account of the current (2010-2014) state of the art and to develop new methods for solubility prediction.
Mcdonagh, James, McDonagh, James L.
core