Results 11 to 20 of about 49,182 (344)

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
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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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Diorganotin(IV) complexes with hydroxamic acids derivatives of some histone deacetylases inhibitors [PDF]

Journal of the Serbian Chemical Society, 2023
Organotin(IV) compounds show great potential as antitumor metallodrugs with lower toxicity and higher antiproliferative activity. Histone deacetylases (HDAC) inhibitors are characterised by high bioavailability and low toxicity. In this research, the two
Nikolić Danijela N., Genčić Marija S., Aksić Jelena M., Radulović Niko S., Dimić Dušan S., Kaluđerović Goran N.   +5 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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Synthesis, spectroscopic characterization, and DFT analysis of dichlorido(η6-p-cymene)ruthenium(II) complexes with isonicotinate-polyethylene glycol ester ligands [PDF]

Journal of the Serbian Chemical Society, 2023
Ruthenium complexes have gained significant attention due to the ruthenium similarity to iron, lower toxicity, and higher anticancer effectiveness than other compounds.
Eichhorn Thomas, Dimić Dušan, Marković Zoran, Kaluđerović Goran N.   +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
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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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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
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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
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