Results 11 to 20 of about 36,268 (249)

QSAR Relationships The Changes in the Ratio of Electrons to the Natural Charge of Atoms in the Complexes of Glycine and Alanine Amino Acids with Intermediates [PDF]

International Journal of New Chemistry, 2017
In this paper, the quantum chemistry calculations related to the structural parameter of the three anions and the resulting complexes with glycine and alanine have been performed.
Hamideh Shahzad
doaj   +1 more source

Dependence of kHz QPO Properties on Normal-Branch Oscillation Phase in Scorpius X-1 [PDF]

, 2001
We analysed RXTE data of Sco X-1 which show kHz quasi-periodic oscillations (QPOs) and the $\sim$6--8 Hz normal-branch oscillation (NBO) simultaneously.
Alpar M. A., Hasinger G., Michiel van der Klis, Peter G. Jonker, Wenfei Yu   +4 more
core   +7 more sources

Biological, Electronic, NLO, NBO, TDDFT and Vibrational Analysis of 1-benzyl-4-formyl-1H-pyrrole-3-carboxamide [PDF]

Iranian Journal of Chemistry & Chemical Engineering, 2020
Biological Electronic, Optical Properties, and Vibrational Analysis of 1-benzyl-4-formyl-1H-pyrrole 3carboxamide are studied by using a combination of DFT/B3LYP method and 6-311G (d, p) basis set.
Anoop Kumar Pandey, Vijay Narayan Mishra, Vijay Singh   +2 more
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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, Sedigheh Azadi doureh   +1 more
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Normobaric Oxygen May Ameliorate Cerebral Venous Outflow Disturbance-Related Neurological Symptoms

Frontiers in Neurology, 2020
Cerebral venous outflow disturbance (CVOD) has begun to garner the attention of researches owing to a series of clinical symptoms that impose a significant impact on people's quality of life. Herein, we aimed to investigate whether normobaric oxygen (NBO)
Jiayue Ding, Jiayue Ding, Yu Liu, Xiangyu Li, Zhiying Chen, Zhiying Chen, Zhiying Chen, Jingwei Guan, Jingwei Guan, Jingwei Guan, Kexin Jin, Kexin Jin, Kexin Jin, Zhongao Wang, Zhongao Wang, Zhongao Wang, Yuchuan Ding, Yuchuan Ding, Xunming Ji, Xunming Ji, Xunming Ji, Ran Meng, Ran Meng, Ran Meng   +23 more
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Theoretical Study on the Conformational Equilibrium of 1’, 2' and 3'-Nitro-4-hydroxy-3-methoxy Chalcone Isomers

Orbital: The Electronic Journal of Chemistry, 2021
This paper presents the conformational analysis of three chalcone compounds, 1'-nitro-4-hydroxy-3-metoxychalcoea (o-CHAL), 2'-nitro-4-hydroxy-3-metoxychalcone (m-CHAL) and 3'-nitro-4-hydroxiy3-metoxychalcone (p-CHAL).
Hualace Vinicius Emiliano, Thiago de Castro Rozada, Raphaela Pereira Guaringue, Barbara Celânia Fiorin   +3 more
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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
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Can NbO Keep nbo Topology under Electrons? –Unveiling Novel Aspects of Niobium Monoxide at the Atomic Scale

Chemistry – A European Journal, 2023
AbstractA precise investigation of NbO has been carried out by advanced electron microscopy combined with powder and single crystal X‐ray diffraction (XRD). The structure of pristine NbO has been determined as Pm‐3 m space group (SG) with a = 4.211 Å and the positions of Nb and O at the 3c and 3d Wyckoff positions, respectively, which is consistent ...
Chengmin Li, Junyan Li, Yi Zhou, Qing Zhang, Alvaro Mayoral, Gang Li, Osamu Terasaki   +6 more
openaire   +4 more sources

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, Teng Yong Tan, Vijay Manickam Achari, Rauzah Hashim   +3 more
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Synthesis, crystal structure, Hirshfeld surface analysis, DFT and NBO study of ethyl 1-(4-fluorophenyl)-4-[(4-fluorophenyl)amino]-2,6-diphenyl-1,2,5,6-tetrahydropyridine-3-carboxylate

Acta Crystallographica Section E: Crystallographic Communications, 2023
The title compound, C32H28F2N2O2, a highly functionalized tetrahydropyridine, was synthesized by a one-pot multi-component reaction of 4-fluoroaniline, ethyl acetoacetate and benzaldehyde at room temperature using sodium lauryl sulfate as a catalyst. The
Ravi Bansal, Ray J. Butcher, Sushil K. Gupta   +2 more
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