Results 31 to 40 of about 1,061,074 (328)

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

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

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

The Quantum Chemical Cluster Approach in Biocatalysis

Accounts of Chemical Research, 2023
Conspectus The quantum chemical cluster approach has been used for modeling enzyme active sites and reaction mechanisms for more than two decades. In this methodology, a relatively small part of the enzyme around the active site is selected as a model ...
X. Sheng, F. Himo
semanticscholar   +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

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

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

Non-covalent interactions from a Quantum Chemical Topology perspective

Journal of Molecular Modeling, 2022
About half a century after its little-known beginnings, the quantum topological approach called QTAIM has grown into a widespread, but still not mainstream, methodology of interpretational quantum chemistry.
P. Popelier
semanticscholar   +1 more source

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

DETERMINATION OF THE OPTIMAL CONFIGURATION OF TRIPLE CHELATE COMPLEXES OF THE ESSENTIAL TRACE ELEMENT ZINC WITH VITAMIN C AND ESSENTIAL AMINO ACIDS

Современная наука и инновации, 2023
Within the framework of this work, the optimal configuration of triple chelate complexes of the trace element zinc with vitamin C and essential amino acids was determined using computer quantum chemical modeling.
A. V. Blinov, M. A. Pirogov, A. A. Gvozdenko, Al. B. Golik, A. A. Yakovenko, A. A. Blinova   +5 more
doaj   +1 more source