Results 11 to 20 of about 1,045,789 (293)

Statistical Theory of Unimolecular Reactions and Intramolecular Dynamics [PDF]

, 1983
In the present lecture we review experimental and theoretical developments in the field of intramolecular dynamics during the past sixty years.
Marcus, R. A.
core   +1 more source

Quantum dynamical study of rotational excitations in SiS (X 1Σ+) molecule by H collisions

Heliyon, 2019
The knowledge of accurate rate coefficients for collisional excitation of molecules by the abundant chemical species like He, H2 and H is important in modeling the conditions of interstellar medium.
Bhargava Anusuri
doaj   +1 more source

A dimeric chlorophyll electron acceptor differentiates type I from type II photosynthetic reaction centers

iScience, 2021
Summary: This research addresses one of the most compelling issues in the field of photosynthesis, namely, the role of the accessory chlorophyll molecules in primary charge separation.
Michael Gorka, Philip Charles, Vidmantas Kalendra, Amgalanbaatar Baldansuren, K.V. Lakshmi, John H. Golbeck   +5 more
doaj   +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

Identifying (BN)2-pyrene as a new class of singlet fission chromophores: significance of azaborine substitution [PDF]

, 2018
Singlet fission converts one photoexcited singlet state to two triplet excited states and raises photoelectric conversion efficiency in photovoltaic devices.
Mellerup, Soren, Stamplecoskie, Kevin, Wang, Suning, Wang, Xiang, Yang, Dengtao, Zeng, Tao   +5 more
core   +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

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