Results 21 to 30 of about 11,792 (181)

Atomistic simulations of transition metal catalyzed reactions using specialized force fields and quantum mechanical methods [PDF]

, 2014
In this thesis, we utilized current computational methods for exploring molecular architectures and dynamical properties of metal-catalyzed reactions. The importance of transition metals (TM) in catalysis was our motivation to work on the development of ...
Hofmann, Franziska D.
core   +1 more source

COMPUTER QUANTUM-CHEMICAL SIMULATION OF POLYMERIC STABILIZATION OF SILVER NANOPARTICLES

Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов, 2019
The paper presents the results of simulation the process of the silver nanoparticle stabilization with polyvinylpyrrolidone. The quantum chemical simulation was carried out in a QChem application using the IQmol molecular editor.
A.V. Blinov, M.A. Yasnaya, A.A. Blinova, I.M. Shevchenko, E.V. Momot, A.A. Gvozdenko, A.O. Senkova   +6 more
doaj   +1 more source

Influence of derivatives of 2-((6-r-quinolin-4-yl)thio)acetic acid on rhizogenesis of Paulownia clones

Regulatory Mechanisms in Biosystems, 2022
In recent years, the demand for effective and low-toxic stimulators of rhizogenesis, which are used in microclonal propagation of plants, has been increasing in Ukraine.
M. Zavhorodnii, N. Derevianko, T. Shkopynska, M. Kornet, O. Brazhko   +4 more
doaj   +1 more source

Quantum-chemical study of dispersion medium influence on the emulsifying ability of milk proteins [PDF]

Vestnik MGTU, 2016
Nowadays the products containing milk proteins are widely used in meat industry. Due to these substances application protein-fatty emulsions are stabilized, products consistency, succulence and appearance are made better.
Borisenko A. A.
doaj   +1 more source

Computer-Aided Drug Design in Epigenetics

Frontiers in Chemistry, 2018
Epigenetic dysfunction has been widely implicated in several diseases especially cancers thus highlights the therapeutic potential for chemical interventions in this field.
Wenchao Lu, Wenchao Lu, Rukang Zhang, Rukang Zhang, Hao Jiang, Hao Jiang, Huimin Zhang, Huimin Zhang, Cheng Luo, Cheng Luo   +9 more
doaj   +1 more source

A full circuit-based quantum algorithm for excited-states in quantum chemistry [PDF]

Quantum
Utilizing quantum computer to investigate quantum chemistry is an important research field nowadays. In addition to the ground-state problems that have been widely studied, the determination of excited-states plays a crucial role in the prediction and ...
Jingwei Wen, Zhengan Wang, Chitong Chen, Junxiang Xiao, Hang Li, Ling Qian, Zhiguo Huang, Heng Fan, Shijie Wei, Guilu Long   +9 more
doaj   +1 more source

Quantum ESPRESSO toward the exascale [PDF]

, 2020
Quantum ESPRESSO is an open-source distribution of computer codes for quantum-mechanical materials modeling, based on density-functional theory, pseudopotentials, and plane waves, and renowned for its performance on a wide range of hardware architectures,
Bonfa, P., Brunato, D., Brunato, Davide, Andrea Ferretti, Ferrari Ruffino, F., Baseggio, Oscar, Baroni, Stefano, Cavazzoni, C., De Gironcoli, S., Baroni, S., Carnimeo, Ivan, Marzari, Nicola, Fabrizio Ferrari Ruffino, Carlo Cavazzoni, Iurii Timrov, Delugas, P., Timrov, I., Urru, A., Pietro Bonfà, Ivan Carnimeo, Urru, Andrea, Ruffino, Fabrizio Ferrari, Timrov, Iurii, Baseggio, O., Andrea Urru, Delugas, Pietro, Car, Roberto, Car, R., Paolo Giannozzi, Roberto Car, Pietro Delugas, Stefano de Gironcoli, de Gironcoli, Stefano, Ferretti, Andrea, Bonfa, Pietro, Carnimeo, I., Ferrari Ruffino, Fabrizio, Giannozzi, Paolo, Oscar Baseggio, Ferretti, A., Marzari, N., Davide Brunato, Stefano Baroni, Nicola Marzari, Giannozzi, P., Cavazzoni, Carlo   +45 more
core   +3 more sources

Chemical reaction-transport model of oxidized diethylzinc based on quantum mechanics and computational fluid dynamics approaches

RSC Advances, 2018
Chemical reaction-transport model of ZnO thin film deposited by DEZn and O2 in MOCVD.
Jian Li, Hanlin Gan, Yifeng Xu, Chaoyang Wang, Feng Long Gu, Gang Wang   +5 more
openaire   +3 more sources

Investigation of the conductive properties of composite polymer materials based on polyvinyl alcohol doped with single- and double-walled carbon nanotubes [PDF]

Modern Electronic Materials
The development of nanotechnology requires more advanced computer modeling methods to study the properties of nanoparticles and clusters. These particles are the main “building material” in nanotechnology, determining the unique properties of the created
Lusine S. Elbakyan, Irina V. Zaporotskova   +1 more
doaj   +3 more sources

Investigation of the process of polymer stabilization of mixed iron oxide with amylopectin

Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов
In this work, samples of mixed nanoscale iron oxide stabilized with amylopectin were obtained by chemical precipitation in an aqueous medium. This compound has a wide range of applications in biomedical technologies, energy storage and conversion ...
A.A. Nagdalian, P.S. Leontiev, A.B. Golik, A.S. Askerova, A.M. Serov, A.V. Tatov   +5 more
doaj   +1 more source