Results 11 to 20 of about 7,310,138 (312)

Theoretical Advances in Polariton Chemistry and Molecular Cavity Quantum Electrodynamics [PDF]

, 2022
When molecules are coupled to an optical cavity, new light-matter hybrid states, so-called polaritons, are formed due to quantum light-matter interactions.
Michael , Taylor, Braden, Weight, Arkajit , Mandal, Pengfei, Huo, Xinyang , Li, Eric , Koessler   +5 more
core   +1 more source

Theoretical chemical reaction database construction based on quantum chemistry-aided retrosynthetic analysis [PDF]

, 2022
A theoretical database comprising experimentally accessible and inaccessible chemical reactions could complement the existing experimental databases and contribute significantly to data-driven chemical reaction discovery.
Satoshi, Maeda, Yu, Harabuchi
core   +1 more source

Special Topic on Data-Enabled Theoretical Chemistry [PDF]

, 2018
An introduction to the current state of the art in data-enabled theoretical chemistry is given. It includes a glossary of relevant machine learning terms, plus a survey of the papers in the Journal of Chemical Physics Special Topic on Data-enabled ...
von Lilienfeld, O. Anatole, Matthias Rupp, Rupp, Matthias, Burke, Kieron, O. Anatole von Lilienfeld, von Lilienfeld, O., Kieron Burke, Burke, K., Rupp, M., Rupp M, von Lilienfeld OA, Burke K   +11 more
core   +1 more source

Microwave assisted synthesis of coumarin-purine derivatives: An approach to in vitro anti-oxidant, DNA cleavage, crystal structure, DFT studies and Hirshfeld surface analysis

Heliyon, 2019
An easy and efficient microwave-assisted protocol has been developed for the synthesis of coumarin-purine hybrids (3a-3j). The newly constructed 1,3-dimethyl-7-((substituted)-2-oxo-2H-chromen-4-yl)methyl)-1H-purine-2,6(3H,7H)-dione derivatives were ...
Sumitra N. Mangasuli, Kallappa M. Hosamani, Praveen B. Managutti   +2 more
doaj   +1 more source

Detailed chemical characterization and molecular modeling of serotonin inclusion complex with unmodified β-cyclodextrin

Heliyon, 2019
In this study, we analyzed the capability of unmodified β-cyclodextrin (β-CD) to form the stable complex with serotonin hydrochloride (SER), as an important neurotransmitter in the brain.
F. Fateminasab, A.K. Bordbar, S. Shityakov   +2 more
doaj   +1 more source

Anticorrosive properties of Hexa (3-methoxy propan-1,2-diol) cyclotri-phosphazene compound for carbon steel in 3% NaCl medium: gravimetric, electrochemical, DFT and Monte Carlo simulation studies

Heliyon, 2019
The corrosion inhibition performance of Hexa (3-methoxy propan-1,2 diol) cyclotriphosphazene (HMC) on carbon steel in 3% NaCl solution was investigated by weight loss (WL), potentiodynamic polarization (PDP), electrochemical impedance spectroscopy (EIS ...
Omar Dagdag, Ahmed El Harfi, Mustapha El Gouri, Zaki Safi, Ramzi T.T. Jalgham, Nuha Wazzan, Chandrabhan Verma, E.E. Ebenso, U. Pramod Kumar   +8 more
doaj   +1 more source

Computational screening of carbon monoxide (CO) adsorption over neutral and charged Al7 clusters

Heliyon, 2019
A density functional theory study on the structures and chemical bonding of charged (Al7+ and Al7−) and neutral Al7 clusters is presented. A distorted octahedral structure with an aluminum atom decorating one of the aluminum faces of the octahedron is ...
Z. Abdeveiszadeh, E. Shakerzadeh, S. Noorizadeh   +2 more
doaj   +1 more source

Spectroscopic Constants and Anharmonic Vibrational Frequencies of C(O)OC, c-C₂O₂ and Their Silicon-Containing Analogues

Molecules, 2023
Comets are likely to contain various carbon oxide molecules potentially including C(O)OC and c-C2O2 on their surfaces and comae, as well as their silicon-substituted analogues possibly playing a role in the formation of interstellar dust grains.
Olivia A. Harwick, Ryan C. Fortenberry
doaj   +1 more source

A Theoretical Analysis of the Differential Chemical Reaction Results Caused by Chirality Induction

, 2023
The theory of electron spin has been proposed for a century, but the study of quantum effects in biological molecules is still in its infancy. Chirality-induced spin selectivity (CISS) is a very modern theory that can explain many biochemical phenomena ...
Xiao-Yan Liu, Yi-Ning Li, Sicheng Liu, Anwei Huang, Feng-Yu Zhang, Peng Zhang   +5 more
core   +1 more source

Coumarin derivatives as acetyl- and butyrylcholinestrase inhibitors: An in vitro, molecular docking, and molecular dynamics simulations study

Heliyon, 2019
Alzheimer's disease is an irreversible and progressive brain disease that can cause problems with memory and thinking skills. It is characterized by loss of cognitive ability and severe behavioral abnormalities, and could lead to death.
Marwa N. Abu-Aisheh, Amal Al-Aboudi, Mohammad S. Mustafa, Mustafa M. El-Abadelah, Saman Yousuf Ali, Zaheer Ul-Haq, Mohammad S. Mubarak   +6 more
doaj   +1 more source