Results 21 to 30 of about 1,035,532 (286)

Quantum chemical modeling of alkane 2D monolayer formation on graphene

JCIS Open
The paper presents a quantum chemical approach for assessment of the thermodynamic parameters of association for alkanes CnH2n+2 (n = 6–14) and polyaromatic hydrocarbons (PAH) of the coronene series as model structures of the graphene surface within the ...
E.S. Kartashynska
doaj   +2 more sources

The structure of DNA fragments: Quantum-chemical modelling

BBA Advances, 2022
In this review, we analyze and systematize our computational studies of the nucleic acid duplex formations and thermodynamic stability under the different factors of investigation. The proposed structural models of mini-helix contains N nucleobase pairs (N = 3-5); QM structural data suggest that the helical conformations of mini-helix adopt geometrical
Leonid Gorb, Oleg V. Shishkin, Tetiana Zubatiuk   +2 more
openaire   +3 more sources

Quantum Chemical Modeling of Binuclear Zinc Enzymes

, 2008
Quantum Chemical Modeling of Binuclear Zinc ...
Chen, Shilu
openaire   +2 more sources

Quantum chemical modeling of molecules under pressure

International Journal of Quantum Chemistry, 2020
Pressure can be used to initiate a plethora of intriguing transformations and chemical reactions. During the past 10 years or so, several quantum chemical methods have been developed that describe the structural and electronic changes in molecules under ...
T. Stauch
semanticscholar   +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

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.
Rappoport, Dmitrij, Galvin, Cooper J., Zubarev, Dmitry Yu., Aspuru-Guzik, Alan   +3 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

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