Results 21 to 30 of about 7,785 (240)

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

Metastability of NbN in the ordered vacancy NbO phase [PDF]

Physical Review B, 1995
REVTeX, 11 pages, 4 Postscript ...
Ethridge, E. C., Erwin, S. C., Pickett, W. E.   +2 more
openaire   +3 more sources

Nonbacterial and bacterial osteomyelitis in children: a case–control retrospective study

Frontiers in Pediatrics, 2023
PurposeOsteomyelitis is a group of bone infectious (bacterial osteomyeilitis—BO) and noninfectious inflammatory diseases (nonbacterial osteomyelitis—NBO) with similar clinical, radiology, and laboratory features.
Mikhail M. Kostik, Alexey S. Maletin, Veronika V. Petukhova, Veronika V. Petukhova, Alexander Yu. Mushkin, Alexander Yu. Mushkin   +5 more
doaj   +1 more source

Green and facile synthesis of strontium doped Nb2O5/RGO photocatalyst: Efficacy towards H2 evolution, benzophenone-3 degradation and Cr(VI) reduction

Catalysis Communications, 2023
A simple co-precipitation method has been developed to synthesize Nb2O5/reduced graphene oxide nanocomposite (NbO/RGO). The effect of various % of strontium doping on NbO/RGO was studied.
K. Yogesh Kumar, M.K. Prashanth, H. Shanavaz, L. Parashuram, Fahad A. Alharti, Byong-Hun Jeon, M.S. Raghu   +6 more
doaj   +1 more source

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 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

A Cubic 3D Covalent Organic Framework with nbo Topology [PDF]

Journal of the American Chemical Society, 2021
The synthesis of three-dimensional (3D) covalent organic frameworks (COFs) requires high-connectivity polyhedral building blocks or the controlled alignment of building blocks. Here, we use the latter strategy to assemble square-planar cobalt(II) phthalocyanine (PcCo) units into the nbo topology by using tetrahedral spiroborate (SPB) linkages that were
Xue Wang, Mounib Bahri, Zhiwei Fu, Marc A. Little, Lunjie Liu, Hongjun Niu, Nigel D. Browning, Samantha Y. Chong, Linjiang Chen, John W. Ward, Andrew I. Cooper   +10 more
openaire   +2 more sources