Results 21 to 30 of about 100,963 (264)

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

Investigation of Structural Dynamics of Enzymes and Protonation States of Substrates Using Computational Tools. [PDF]

, 2016
This review discusses the use of molecular modeling tools, together with existing experimental findings, to provide a complete atomic-level description of enzyme dynamics and function.
Chang, Chia-En A, Huang, Yu-Ming M, Mueller, Leonard J, You, Wanli   +3 more
core   +2 more sources

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

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
core   +5 more sources

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

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

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

Nanoinformatics: developing new computing applications for nanomedicine [PDF]

, 2012
Nanoinformatics has recently emerged to address the need of computing applications at the nano level. In this regard, the authors have participated in various initiatives to identify its concepts, foundations and challenges.
Alberto Anguita, Alejandro Pazos, Antoine Geissbuhler, B Smith, BY Kim, C Kulikowski, C Rosse, CA Kulikowski, Casimir Kulikowski, Cristian Munteanu, D Dela Iglesia, David Perez-Rey, DG Thomas, Diana De la Iglesia, ED Green, F Martin-Sanchez, Fernando Gonzalez-Nilo, Fernando Martin-Sanchez, Ferran Sanz, George Potamias, Guillermo De la Calle, Guillermo Lopez-Campos, H Berman, IS Kohane, Isabel Hermosilla, Jose Crespo, Jose Maria Barreiro, Josipa Kern, Joyce A. Mitchell, Julio C. Facelli, K Jain, Luciano Milanesi, M Gerstein, M Viceconti, Martin Fritts, Miguel Garcia-Remesal, N Gordon, NA Baker, Nathan Baker, Norbert Graf, P Kiberstis, Paula Otero, Peter Ghazal, Pierre Grangeat, Rada Hussein, Raul E. Cachau, RB Altman, S Bewick, Sabine Koch, SI O’Donoghue, Sonia E. Benitez, V Maojo, V Maojo, V Maojo, V Maojo, Vassilis Moustakis, Victor Maojo, Victoria Lopez-Alonso, Yannick Legre   +58 more
core   +7 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