Results 21 to 30 of about 6,710,446 (307)

SO2-binding properties of cationic η6,η1-NCN-pincer arene ruthenium platinum complexes: spectroscopic and theoretical studies [PDF]

, 2011
The SO2-binding properties of a series of h6,h1-NCN-pincer ruthenium platinum complexes (NCN = 2,6-bis[(dimethylamino)methyl]phenyl anion) have been studied by both UV-visible spectroscopy and theoretical calculations.
Sub Theoretical Chemistry, Quantumchemie, Sylvestre Bonnet, Hubertus J. J. van Dam, van Lenthe, J.H., Klein Gebbink, R.J.M., Bonnet, S.A., Joop H. van Lenthe, van Dam, H.J.J., van Koten, G., Gerard van Koten, Sub Chem Biol & Organic Chem begr 1-6-12, Organic Chemistry and Catalysis, Theoretical Chemistry, Dep Scheikunde, Robertus J. M. Klein Gebbink   +15 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

Special Collection: Computational Chemistry [PDF]

, 2019
Chemists know well the value of an experimental or a theoretical result, but what is the value of a computational result? Simulation is neither theory nor experience, nor a mere calculation tool, but a genuine way of approaching reality that is ...
De Proft, Frank, Frank De Proft, Bickelhaupt, F.M., Solà, Miquel, Bickelhaupt, F. Matthias, Miquel Solà, F. Matthias Bickelhaupt, Solà i Puig, Miquel   +7 more
core   +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

Theoretical Chemistry—Quo Vadis? [PDF]

Angewandte Chemie International Edition, 2011
Theoretical concepts permeate chemistry more thoroughly than we often think. Chemists are intuitively familiar with different types of chemical bonding; with the structure, spectroscopy, and dynamics of molecules; and with the variety of different possible chemical reactions.
openaire   +3 more sources

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

Department of Chemistry Newsletter (1990) [PDF]

, 1990
The newsletter of the Department of Chemistry, published once or twice a year, highlights people, events, and facilities. Content includes brief articles on new faculty hires, faculty and staff retirements, obituaries, major facilities and equipment ...
Department of Chemistry
core   +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

Topological indices for random spider trees

Main Group Metal Chemistry, 2023
In this study, we characterize the structure and some topological indices of a class of random spider trees (RSTs) such as degree-based Gini index, degree-based Hoover index, generalized Zagreb index, and other indices associated with these.
Sigarreta Saylé, Sigarreta Saylí, Cruz-Suárez Hugo   +2 more
doaj   +1 more source