Results 21 to 30 of about 49,182 (344)
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 +2 more
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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 +4 more
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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
مطالعه کوانتومی، ترمودینامیکی،AIMو NBO برهم کنش مولکول نیترامید با AlNNTs خالص و جایگزین شده با B,As,B&As [PDF]
International Journal of New Chemistry, 2019 چکیدهدر این کار با استفاده از نظریه تابع چگالی جذب مولکول نیترامید بر روی سطح نانو لوله آرمچیر (4و4) آلومینیم نیترید خالص و جایگزین شده با B، As و B&As مورد بررسی قرار گرفته است.
Mahdi Rezaei Sameti +1 more
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AIMS Biophysics, 2023 The metal ion is ubiquitous in the human body and is essential to biochemical reactions. The study of the metal ion complexes and their charge transfer nature will be fruitful for drug design and may be beneficial for the extension of the field.
Ganesh Prasad Tiwari +3 more
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Metastability of NbN in the ordered vacancy NbO phase [PDF]
Physical Review B, 1995 REVTeX, 11 pages, 4 Postscript ...
Steven C. Erwin +2 more
openaire +4 more sources
Adsorption behavior of the Al- and Ga-doped B12N12 nanocages on COn (n=1, 2) and HnX (n=2, 3 and X=O, N): A comparative study [PDF]
Chemical Review and Letters, 2019 In this work, density functional theory (DFT) calculations at the M06-2X/6-31+G* level are performed to the adsorption of COn (n=1, 2) and HnX (n=2, 3 and X=O, N)molecules onto pristine as well as Al- and Ga-doped B12N12 nanocages. We study the effect of
Hwda Ghafur Rauf +3 more
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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 +5 more
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Evidence-Based Complementary and Alternative Medicine, 2021 Objectives Normobaric oxygen (NBO) therapy has great clinical potential in the treatment of ischemic stroke, but its underlying mechanism is unknown. Our study aimed to investigate the role of autophagy during the application of NBO on cerebral ischemia ...
Meng Wang +4 more
semanticscholar +1 more source
Quantum Chemical Investigations on C14C10-Branched-Chain Glucoside Isomers Towards Understanding Self-Assembly [PDF]
Iranian Journal of Chemistry & Chemical Engineering, 2020 Density Functional Theory (DFT) calculations have been carried out using a Polarizable Continuum Model (PCM) in an attempt to investigate the electro-molecular properties of branched-chain glucoside (C14C10-D-glucoside) isomers. The results showed that α
Imene Bayach +3 more
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