Molecular Design and Dynamic Simulations of Some Novel Antioxidant Lubricant Additives [PDF]
Journal of Chemical and Petroleum Engineering, 2021 A quantitative structure-property relationship (QSPR) in-silico study was performed to develop a mathematical model that correlates 2D and 3D descriptors of 37 antioxidant lubricant additives (compounds) with their properties.
Abdulfatai Usman +3 more
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DFT-relaxed structures and phonon plots [PDF]
, 2023 DFT-relaxed structures and phonon plots discussed in manuscript, Structural origins of dielectric anomalies in the filled tetragonal tungsten bronze, Sr2NaNb5O15.
Jeremiah Tidey (11746808)
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Quantum Chemical Study of Hydroxychloroquine and Chloroquine Drugs Used as a Treatment of COVID-19 [PDF]
Iranian Journal of Chemistry & Chemical Engineering, 2022 Two drugs have been authorized by the Algerian health Ministry to be used in Algeria to treat coronavirus disease 2019 (COVID-19) patients, once is Hydroxychloroquine (HCQ) and the other is Chloroquine (CQ). These drugs have been theoretically studied in
Nadjib Chafai +3 more
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Bioanalytical and Theoretical Studies of the Spectrophotometrically Investigated Iridium (III)-3-Hydroxy-2-(4-Methoxyphenyl)-4H-Chromen-4-one Complex [PDF]
Iranian Journal of Chemistry & Chemical Engineering, 2023 A pioneering approach for the spectrophotometric inquisition of microscale amounts of iridium (III) under aqueous conditions has been explored using a novel benzopyran derivative, 3-hydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one (HMPC) as a ligand, hence ...
Masrat Mohmad +7 more
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Matminer descriptors for JARVIS-DFT [PDF]
, 2023 Prepared using: https://github.com/usnistgov/jarvis_leaderboard/blob/main/jarvis_leaderboard/benchmarks/matminer_lgbm/run.py JARVIS-DFT: https://jarvis.nist.gov/jarvisdft/ MatMiner: https://github.com/hackingmaterials/matminer JARVIS-Leaderboard ...
Kamal Choudhary (4445539)
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DFT-optimized structures of carbene derivatives on 2D MoS2 surface [PDF]
, 2021 DFT-optimized structures of carbene derivatives on 2D MoS2 ...
George C Schatz (8764612) +1 more
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Structural and Thermodynamic Properties oF Cu2ZnSnS4 Material: Theoretical Prediction
Annals of West University of Timisoara: Physics, 2023 The present work aims to investigate the structural and thermodynamic properties of homogenous tetragonal Cu2ZnSnS4 (CZTS) absorber material in Kesterite phase using first-principle calculations based on density functional theory (DFT).
Boutahar L. +3 more
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Photocatalytic degradation and adsorption of Rhodamin B dye on CdSe and CdS nanoparticles [PDF]
شیمی کاربردی روز, 2020 Herein, we study the adsorption and photodegradation of Rhodamin B (RhB) dye on surfaces of CdSe and CdS nanoparticles. First, the nanoparticles were synthesized and characterized.
Mehdi Irani +3 more
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DFT-Based Modulation and Demodulation for Affine Frequency Division Multiplexing [PDF]
, 2023 This paper deals with discrete Fourier transform (DFT)-based modulation and demodulation techniques for affine frequency division multiplexing (AFDM) instead of discrete affine Fourier transform (DAFT).
Vincent Savaux (8312571)
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Annals of West University of Timisoara: Physics, 2023 Magnetocaloric refrigeration is an integral part of technology and is under constant investigation. In this regard, the characterization of the magnetocaloric materials used is of major concern.
Koudjeti N.N. +5 more
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