Results 11 to 20 of about 199,150 (290)

Modelling of conformational change within photosynthetic reaction center of Rb. sphaeroides bacteria [PDF]

Компьютерные исследования и моделирование, 2009
A possible conformational change, which accompanies electron tranport in Rb. sphaeroides photosynthetic reaction center (RC), was studied using quantum-chemical approach.
P. A. Mamonov, P. M. Krasilnikov, P. P. Knox, Andrei B. Rubin   +3 more
doaj   +1 more source

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
doaj   +1 more source

Modeling of Complex Interfaces: From Surface Chemistry to Nano Chemistry

Nanomaterials, 2020
For a few years now, quantum chemical modeling of materials has experienced a tremendous boost due to the increasing computational power [...]
Jelle Vekeman, Frederik Tielens
doaj   +1 more source

Quantum Chemical GA-MLR, Cluster Model, and Conceptual DFT Descriptors Studies on the Binding Interaction of Estrogen Receptor Alpha with Endocrine Disrupting Chemicals

Crystals, 2023
In the present study, the predication of the binding affinity (log RBA) of estrogen receptor alpha with three categories of environmental endocrine disrupting chemicals (EDCs), namely, PCB, phenol, and DDT, is performed by the quantum chemical genetic ...
Shu-Chun Chi, Hsing-Cheng Hsi, Chia-Ming Chang   +2 more
doaj   +1 more source

QUANTUM-CHEMICAL SIMULATION OF THE INTERACTION OF AMINO ACIDS WITH CALCIUM CARBONATE

Современная наука и инновации, 2023
This article presents the results of quantum chemical modeling of the interaction of the CO32-anion with a number of proteinogenic amino acids to identify the most energetically advantageous system and further compare with the results of a laboratory ...
D. M. Remizov, A. A. Blinova, M. A. Pirogov, D. G. Maglakelidze, P. S. Leontiev   +4 more
doaj   +1 more source

Chemical modeling for predicting the abundances of certain aldimines and amines in hot cores

, 2021
We consider six isomeric groups (CH3N, CH5N, C2H5N, C2H7N, C3H7N and C3H9N) to review the presence of amines and aldimines within the interstellar medium (ISM). Each of these groups contains at least one aldimine or amine.
Bhat, Bratati, Chakrabarti, Sandip K., Das, Ankan, Etim, Emmanuel E., Gorai, Prasanta, Sil, Milan   +5 more
core   +1 more source

Troubleshooting Time-Dependent Density-Functional Theory for Photochemical Applications: Oxirane [PDF]

, 2007
The development of analytic-gradient methodology for excited states within conventional time-dependent density-functional theory (TDDFT) would seem to offer a relatively inexpensive alternative to better established quantum-chemical approaches for the ...
Casida, Mark E., Cordova, Felipe, Doriol, L. Joubert, Filippi, Claudia, Ipatov, Andrei, Vela, Alberto   +5 more
core   +2 more sources

Si/SiGe bound-to-continuum quantum cascade emitters [PDF]

, 2008
Si/SiGe bound-to-continuum quantum cascade emitters designed by self-consistent 6-band k.p modeling and grown by low energy plasma enhanced chemical vapour deposition are presented demonstrating electroluminescence between 1.5 and 3 THz.
Chrastina, D., Ikonic, Z., Isella, G., Kelsall, R., Lever, L., Matmon, G., Muller, E., Neels, A., Paul, D.J., Von Kanel, H.   +9 more
core   +1 more source

“Why and How it Works”: The Development of Hypervalent Iodine Reagents as an Illustration for the Collaboration of Chemical Synthesis with Modeling and Simulation

CHIMIA, 2014
Much of the focus of quantum chemical modeling and simulation is on understanding chemical phenomena and in assisting experiment to further improve and develop the respective chemistry.
Hans Peter Lüthi, Antonio Togni
doaj   +1 more source

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
doaj   +1 more source