Results 91 to 100 of about 51,216 (341)

Elucidating the formation of Al-NBO bonds, Al-O-Al linkages and clusters in alkaline-earth aluminosilicate glasses based on molecular dynamics simulations.

Physical Chemistry, Chemical Physics - PCCP, 2019
Exploring the reasons for the initiation of Al-O-Al bond formation in alkali-earth alumino silicate glasses is a key topic in the glass-science community.
Sudheer Ganisetti, Anuraag Gaddam, R. Kumar, S. Balaji, G. C. Mather, M. Pascual, M. Fábián, Renée Siegel, J. Senker, V. Kharton, Julien Guénolé, N. Krishnan, J. Ferreira, A. R. Allu   +13 more
semanticscholar   +1 more source

Gas Phase Hydrolysis and Oxo-Exchange of Actinide Dioxide Cations: Elucidating Intrinsic Chemistry from Protactinium to Einsteinium. [PDF]

, 2019
Gas-phase bimolecular reactions of metal cations with water provide insights into intrinsic characteristics of hydrolysis. For the actinide dioxide cations, actinyl(V) AnO2 + , melding of experiment and computation provides insights into trends for ...
Dixon, David A, Gibson, John K, Peterson, Kirk A, Vasiliu, Monica   +3 more
core  

First-principles molecular-dynamics simulations of a hydrous silica melt: Structural properties and hydrogen diffusion mechanism

, 2004
We use {\it ab initio} molecular dynamics simulations to study a sample of liquid silica containing 3.84 wt.% H$_2$O.We find that, for temperatures of 3000 K and 3500 K,water is almost exclusively dissolved as hydroxyl groups, the silica network is ...
A. F. Holleman, D. Sahagian, E. J. Friebele, G. J. Martyna, J. Sarnthein, M. Nogami, Magali Benoit, Markus Pöhlmann, N. P. Bansal, P. F. McMillan, S. Ispas, Walter Kob   +11 more
core   +2 more sources

A New Parameterization of Volcanic Ash Complex Refractive Index Based on NBO/T and SiO2 Content

Journal of Geophysical Research: Atmospheres, 2019
Radiative transfer models used in remote sensing and hazard assessment of volcanic ash require knowledge of ash optical parameters. Here we characterize the bulk and glass compositions of a representative suite of volcanic ash samples with known complex ...
G. Prata, L. Ventress, E. Carboni, T. Mather, R. Grainger, David M. Pyle   +5 more
semanticscholar   +1 more source

Polymer‐Crosslinking System‐Filler Interactions in Polychloroprene Adhesives: Experimental and Molecular Modeling Insights

Journal of Applied Polymer Science, EarlyView.
The use of polychloroprene is common in elastomeric adhesives. This study highlights the possible substitution of zinc oxide curing systems to a less hazardous metal complex, also evaluating the changes that higher surface area fillers can bring to the adhesive.
Gabriel Bachega Rosa, Sandra Aparecida Coelho Mello, Lucas Sousa Madureira, Silvana Navarro Cassu   +3 more
wiley   +1 more source

Molecular structure, vibrational spectra, NBO, Fukui function, HOMO-LUMO analysis and molecular docking study of 6-[(2-methylphenyl)sulfanyl]-5-propylpyrimidine-2,4(1H,3H)-dione

Macedonian Journal of Chemistry and Chemical Engineering, 2017
Theoretical and experimental FT-IR and FT-Raman vibrational spectral analysis of 6-[(2-methylphenyl)sulfanyl]-5-propylpyrimidine-2,4(1H,3H)-dione have been recorded in the region 4000-400 cm-1 and 4000-100 cm-1 insolid phase.
Haitham AlRabiah, S Muthu, Fatmah Al-Omary, Abdul-Malek Al-Tamimi, M Raja, R Raj Muhamed, Ali Abdel-Rahman El-Emam   +6 more
doaj   +1 more source

Aromaticity‐Switchable Tetraoxa[8]circulenes as Anode Materials for Sodium‐Ion Batteries

ChemistryEurope, EarlyView.
Aromaticity‐based electrode materials have received substantial interest in recent years. Herein, a naphtho‐tetraoxa[8]circulene (N‐TOC) is introduced, its electrochemical performance is investigated, and its charge‐storage mechanism through aromaticity switching described by computational calculations.
Patrick W. Fritz, Mingliang Liu, Miroslava Nedyalkova, Timur Ashirov, Dominika Baster, Marco Lattuada, Mario El Kazzi, Ali Coskun   +7 more
wiley   +1 more source

The role of non-covalent interactions in the solvation dynamics of metronidazole in water: A theoretical study [PDF]

Journal of the Serbian Chemical Society
Metronidazole, the medicine with the brand name Flagyl, is used to treat the gastrointestinal infection and the activity against anaerobic bacteria like protozoa.
Kumar Sumit, Kumar Nagendra, Kumar Ravindra, Mishra Kamal K.   +3 more
doaj   +1 more source

Assoziierte Erkrankungen bei Nicht-bakterieller Osteomyelitis (NBO): Therapie der NBO mit Gelenk-, Darm- und schwerer Hautbeteiligung

, 2017
45. Kongress der Deutschen Gesellschaft für Rheumatologie (DGRh), 31. Jahrestagung der Deutschen Gesellschaft für Orthopädische Rheumatologie (DGORh), 27. Jahrestagung der Gesellschaft für Kinder- und Jugendrheumatologie (GKJR)
Reinbeck, B, Duschner, N, Meller, S, Laws, HJ, Oommen, PT   +4 more
openaire   +1 more source

Establishing Indium in Frustrated Lewis Pair Chemistry: From Synthesis to Catalytic Applications

ChemistryEurope, EarlyView.
Not that hard: The effects of chemical hardness of the soft FLP tBu2InCH2PtBu2 and its pyridine‐adduct tBu2In(py)CH2PtBu2 were examined in adduct formation reactions toward H2, CO2, and CS2. The frustrated Lewis pair shows catalytic activity in the reduction of CO2 with pinacolborane.
Daniel N. Heuer, Jan‐Hendrik Lamm, Hans‐Georg Stammler, Beate Neumann, Andreas Mix, Yury V. Vishnevskiy, Norbert W. Mitzel   +6 more
wiley   +1 more source