Results 21 to 30 of about 199,150 (290)

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

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

Crystal Structure of 2-(Ethoxymethylene)malononitrile and DFT Evaluation of the C-H···N≡C Close Contacts Energy

Chemistry Proceedings, 2023
2-(Ethoxymethylene)malononitrile (1) is a very convenient building block for the construction of various heterocycles and it is assumed to be an intermediate in different three-component reactions. Here, we present the results of XRD of (1) demonstrating
Vyacheslav S. Grinev, Ilya A. Demeshko, Anna E. Sklyar, Alevtina Yu. Yegorova   +3 more
doaj   +1 more source

Quantum Chemical Modeling of Homogeneous Water Oxidation Catalysis [PDF]

ChemSusChem, 2017
AbstractThe design of efficient and robust water oxidation catalysts has proven challenging in the development of artificial photosynthetic systems for solar energy harnessing and storage. Tremendous progress has been made in the development of homogeneous transition‐metal complexes capable of mediating water oxidation. To improve the efficiency of the
Rong‐Zhen Liao, Per E. M. Siegbahn
openaire   +2 more sources

Development of a biologically active nanosystem based on riboflavin, a microelement of copper and L-lysine amino acid

Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов, 2023
А biologically active nanosystem based on riboflavin, copper microelement and the amino acid lysine copper lysinatoriboflavinate has been developed. The obtained sample of the biologically active additive was studied by a complex of modern methods of ...
A.V. Blinov, A.B. Golik, A.A. Gvozdenko, E.S. Kastarnova, V.A. Orobets, A.A. Yakovenko, T.N. Bakholdina   +6 more
doaj   +1 more source

QmeQ 1.0: An open-source Python package for calculations of transport through quantum dot devices [PDF]

, 2017
QmeQ is an open-source Python package for numerical modeling of transport through quantum dot devices with strong electron-electron interactions using various approximate master equation approaches.
Karlström, Olov, Kiršanskas, Gediminas, Leijnse, Martin, Pedersen, Jonas Nyvold, Wacker, Andreas   +4 more
core   +2 more sources

Discovery of Novel Liver-Stage Antimalarials through Quantum Similarity. [PDF]

PLoS ONE, 2015
Without quantum theory any understanding of molecular interactions is incomplete. In principal, chemistry, and even biology, can be fully derived from non-relativistic quantum mechanics.
David J Sullivan, Yi Liu, Bryan T Mott, Nikola Kaludov, Martin N Martinov   +4 more
doaj   +1 more source

Information and Statistical Measures in Classical vs. Quantum Condensed-Matter and Related Systems

Entropy, 2020
The presented editorial summarizes in brief the efforts of ten (10) papers collected by the Special Issue (SI) “Condensed-Matter-Principia Based Information & Statistical Measures: From Classical to Quantum”.
Adam Gadomski, Sylwia Zielińska-Raczyńska   +1 more
doaj   +1 more source

When SMILES Smiles, Practicality Judgment and Yield Prediction of Chemical Reaction via Deep Chemical Language Processing

IEEE Access, 2021
Simplified Molecular Input Line Entry System (SMILES) provides a text-based encoding method to describe the structure of chemical species and formulize general chemical reactions.
Shu Jiang, Zhuosheng Zhang, Hai Zhao, Jiangtong Li, Yang Yang, Bao-Liang Lu, Ning Xia   +6 more
doaj   +1 more source