Results 21 to 30 of about 1,061,074 (328)

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

Modeling the Energy Landscape of Side Reactions in the Cytochrome bc1 Complex

Frontiers in Chemistry, 2021
Much of the metabolic molecular machinery responsible for energy transduction processes in living organisms revolves around a series of electron and proton transfer processes.
Peter Husen, Ilia A. Solov’yov
doaj   +1 more source

Complex Chemical Reaction Networks from Heuristics-Aided Quantum Chemistry [PDF]

, 2014
While structures and reactivities of many small molecules can be computed efficiently and accurately using quantum chemical methods, heuristic approaches remain essential for modeling complex structures and large-scale chemical systems.
Aspuru-Guzik, Alan, Galvin, Cooper J., Rappoport, Dmitrij, Zubarev, Dmitry   +3 more
core   +1 more source

Structure and State of Water in Branched N-Vinylpyrrolidone Copolymers as Carriers of a Hydrophilic Biologically Active Compound

Molecules, 2020
Hydrated copolymers of N-vinylpyrrolidone (VP) with triethylene glycol dimethacrylate as a promising platform for biologically active compounds (BAC) were investigated by different physical chemical methods (dynamic light scattering, infrared ...
Svetlana V. Kurmaz, Natalia V. Fadeeva, Vladislav M. Ignat’ev, Vladimir A. Kurmaz, Sergei A. Kurochkin, Nina S. Emel’yanova   +5 more
doaj   +1 more source