Results 21 to 30 of about 993,710 (249)

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

Contradictions in theoretical chemistry [PDF]

Nature, 1981
Chemistry, Quantum Mechanics and Reductionism. By Hans Primas. Pp.451. ISBN 3-540-10696-0. (Springer-Verlag: 1981.) DM 68, $32.40.
openaire   +3 more sources

Computational Complexity in Electronic Structure [PDF]

, 2012
In quantum chemistry, the price paid by all known efficient model chemistries is either the truncation of the Hilbert space or uncontrolled approximations.
Aaronson, Aharonov, Alán Aspuru-Guzik, Arora, Arora, Arora, Aspuru-Guzik, Aspuru-Guzik, Auerbach, Barahona, Batista, Ben-David, Bernstein, Berry, Biamonte, Biamonte, Bogdanov, Boyd, Bravyi, Brown, Brown, Chan, Chan, Chan, Cleveland, Coulson, Cramer, Deutsch, Dutta, Feynman, Foulkes, Grötschel, Hammond, Harrow, Helgaker, Hohenberg, Hong, Istrail, James Daniel Whitfield, Jordan, Kassal, Kassal, Kempe, Kitaev, Kitaev, Koch, Kohn, Lester Jr., Levine, Lieb, Liu, Lloyd, Love, Lu, Mazziotti, Mazziotti, Moore, Nielsen, Oliveira, Onsager, Ortiz, Osborne, Parr, Peter John Love, Rassolov, Schuch, Schuch, Schuch, Sipser, Somma, Szabo, Tempel, Troyer, Turing, Veis, Verstraete, Verstraete, Wei, Whitfield, Wu, Yung   +80 more
core   +3 more sources

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

Theoretical Chemistry [PDF]

Nature, 1905
n ...
openaire   +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

C—C bond formation in the intramolecular Diels-Alder reaction of triene amides

Heliyon, 2018
The mechanism nature of the intramolecular Diels–Alder reaction has been performed; and thus, the changes of C—C bond forming/breaking along IRC are characterized in this study.
Abdelilah Benallou, Habib El Alaoui El Abdallaoui, Hocine Garmes   +2 more
doaj   +1 more source

Two modified Zagreb indices for random structures

Main Group Metal Chemistry, 2021
Random structure plays an important role in the composition of compounds, and topological index is an important index to measure indirectly the properties of compounds.
Li Siman, Shi Li, Gao Wei
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