Results 1 to 10 of about 40,239 (260)

A Quantum Finite Automata Approach to Modeling the Chemical Reactions [PDF]

Frontiers in Physics, 2020
In recent years, the modeling interest has increased significantly from molecular level to atomic and quantum levels. Computational chemistry plays a significant role in designing computational models for the operation and simulation of systems ranging ...
Amandeep Singh Bhatia, Shenggen Zheng
doaj   +4 more sources

Quantum Chemical Modeling of the Photoinduced Activity of Multichromophoric Biosystems. [PDF]

Chem Rev, 2019
Segatta F, Cupellini L, Garavelli M, Mennucci B.   +3 more
europepmc   +2 more sources

Quantum Chemical Approaches to the Calculation of NMR Parameters: From Fundamentals to Recent Advances

Magnetochemistry, 2022
Quantum chemical methods for the calculation of indirect NMR spin–spin coupling constants and chemical shifts are always in progress. They never stay the same due to permanently developing computational facilities, which open new perspectives and create ...
Irina L. Rusakova
doaj   +1 more source

Biodiesel fuel. Part III. Quantum chemical research and simulation of the process

Известия высших учебных заведений: Проблемы энергетики, 2023
THE PURPOSE. The purpose of this work was to use the associated paradigm for a correct quantum-chemical description of non-catalytic and catalytic supercritical fluid processes of transesterification of triglycerides with alcohols and hydrolysis of ...
S. V. Mazanov, F. M. Gumerov, A. I. Kourdioukov, A. R. Gabitova, R. A. Usmanov, L. Kh. Safiullina, Z. I. Zaripov, Yu. A. Shapovalov   +7 more
doaj   +1 more source

New Nanosized Systems Doxorubicin—Amphiphilic Copolymers of N-Vinylpyrrolidone and (Di)methacrylates with Antitumor Activity

Pharmaceutics, 2022
Nanosized systems of DOX with antitumor activity on the base of micelle-like particles of amphiphilic thermosensitive copolymers of N-vinylpyrrolidone (VP) with triethylene glycol dimethacrylate (TEGDM), and N-vinylpyrrolidone and methacrylic acid (MAA ...
Svetlana V. Kurmaz, Vladislav M. Ignatiev, Nina S. Emel’yanova, Vladimir A. Kurmaz, Dmitry V. Konev, Anastasiya A. Balakina, Alexey A. Terentyev   +6 more
doaj   +1 more source

Determination of the optimal configuration of the molecular system «manganese silicate nanoparticles-an essential amino acid»

Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов, 2023
In this study, the optimal configuration of the molecular system «manganese silicate nanoparticles - essential amino acid» was determined using quantum chemical simulation.
A.A. Blinova, E.S. Kastarnova, M.A. Pirogov, E.S. Kuznetsov, P.S. Leontiev, D.D. Filippov   +5 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
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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

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