Results 31 to 40 of about 51,216 (341)

Electron trapping at point defects on hydroxylated silica surfaces [PDF]

, 2007
The origin of electron trapping and negative charging of hydroxylated silica surfaces is predicted based on accurate quantum-mechanical calculations. The calculated electron affinities of the two dominant neutral paramagnetic defects, the nonbridging ...
Giordano, L, Pacchioni, G, Shluger, AL, Sushko, PV   +3 more
core   +1 more source

The Effect of Substitution and Polymerization of 2,7-Divinylcarbazole-benzo-bis-thiadiazole on Optoelectronic Properties: A DFT Study

Orbital: The Electronic Journal of Chemistry, 2021
In this work, we present the study of the conjugated copolymers 2,7-divinylcabazole and benzo-bis-thiadiazole, by the DFT method using the base B3LYP/6-31G (d, p).
Mohamed Jabha, Abdellah El Alaoui, Abdellah Jarid, El Houssine Mabrouk   +3 more
doaj   +1 more source

Extended Czjzek model applied to NMR parameter distributions in sodium metaphosphate glass [PDF]

, 2013
The Extended Czjzek Model (ECM) is applied to the distribution of NMR parameters of a simple glass model (sodium metaphosphate, $\mathrm{NaPO_3}$) obtained by Molecular Dynamics (MD) simulations.
Caër, Gérard Le, Charpentier, Thibault, Cristol, Sylvain, Delevoye, Laurent, Mauri, Francesco, Paul, Jean-François, Vasconcelos, Filipe   +6 more
core   +3 more sources

Theoretical and Experimental Aspects of Current and Future Research on NbO₂ Thin Film Devices

Crystals, 2021
The present research front of NbO2 based memory, energy generation, and storage thin film devices is reviewed. Sputtering plasmas contain NbO, NbO2, and NbO3 clusters, affecting nucleation and growth of NbO2, often leading to a formation of nanorods and ...
Denis Music, Andreas M. Krause, Pär A. T. Olsson   +2 more
doaj   +1 more source

Using Chou’s 5-Step Rule to Evaluate the Stability of Tautomers: Susceptibility of 2-[(Phenylimino)-methyl]-cyclohexane-1,3-diones to Tautomerization Based on the Calculated Gibbs Free Energies

Energies, 2020
Gibbs free energies, based on DFT (Density Functional Theory) calculations, prove that enaminone (2-(anilinemethylidene)cyclohexane-1,3-dione) and ketamine (2-[(phenylimino)-methyl]cyclohexane-1,3-dione) are the most and least stable tautomeric forms of ...
Robert Dobosz, Jan Mućko, Ryszard Gawinecki   +2 more
doaj   +1 more source

DFT Computations and Molecular Docking Studies of 3-(6-(3-aminophenyl)thiazolo[1,2,4]triazol-2-yl)-2H-chromen-2-one(ATTC) Molecule

Hittite Journal of Science and Engineering, 2023
In this study, theoretic analyses were executed on the optimized geometric structure of 3-(6-(3-aminophenyl)thiazolo[3,2-b][1.2.4]triazol-2-yl)-2H-chromen-2-one (ATTC). The basis sets for these theoretical research were B3LYP/DGDZVP and B3LYP/6-311G(d,p).
Ümit Yıldıko, Kenan Gören, Mehmet Bağlan   +2 more
doaj   +1 more source

The nature of multiple boron-nitrogen bonds studied using electron localization function (ELF), electron density (AIM), and natural bond orbital (NBO) methods

Journal of Molecular Modeling, 2020
Local nature of the boron-nitrogen (BN) bonding with different formal multiplicities (B≡N, B=N, B-N) have been investigated for 25 experimentally established organoboron molecules in both real and the Hilbert space, using topological analysis of electron
Grzegorz Mierzwa, A. Gordon, S. Berski
semanticscholar   +1 more source

The susceptibility of disulfide bonds towards radiation damage may be explained by S...O interactions

IUCrJ, 2020
Radiation-induced damage to protein crystals during X-ray diffraction data collection is a major impediment to obtaining accurate structural information on macromolecules.
Rajasri Bhattacharyya, Jesmita Dhar, Shubhra Ghosh Dastidar, Pinak Chakrabarti, Manfred S. Weiss   +4 more
doaj   +1 more source

Theoretical insights into the properties of the borazine… X- complexes (X- = H, F, Cl, CN, NC or NCO) [PDF]

Journal of the Serbian Chemical Society, 2009
The character of the NH ...X- (X- = H, F, Cl, CN, NC or NCO) interactions of borazine with anions was studied using ab initio method. The interaction energies were calculated at the B3LYP/6-311++G(d,p) level.
Ghiasi Reza
doaj   +1 more source

The effect of oxidation state on the viscosity of melts in the system Na2O-FeO-Fe2O3-SiO2 [PDF]

, 1987
The viscosities of two melts in the system Na2O-FeO-Fe2O3-SiO2 have been measured as a function of oxidation state. The experiments were conducted by concentric-cylinder viscometry, on melts equilibrated with gas mixtures in a vertical tube, gas-mixing ...
Dingwell, Donald B., Virgo, David
core   +1 more source