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Optimized Power Consumption for Intelligent Architecture with AI/ML and IoT Integration [PDF]
E3S Web of ConferencesThe overall attempt addresses the merging of Artificial Intelligence (AI), Machine Learning (ML) and Internet of Things (IoT) technologies to benefit power usage in intelligent buildings.
Swetha Priya A. +2 more
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A perturbative approximation to DFT/MRCI: DFT/MRCI(2)
The Journal of Chemical Physics, 2022 We introduce a perturbative approximation to the combined density functional theory and multireference configuration interaction (DFT/MRCI) approach. The method, termed DFT/MRCI(2), results from the application of quasi-degenerate perturbation theory (QDPT) and the Epstein–Nesbet partitioning to the DFT/MRCI Hamiltonian matrix.
Neville, Simon P., Schuurman, Michael S.
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Spectroscopic properties of Vitamin C: A theoretical work
Cumhuriyet Science Journal, 2020 Vitamin C is an important human micronutrient. It has many vital biological functions in human health. In this research paper, the molecule of vitamin C was optimized and energy band gaps were determined using DFT and HF methods. In computational quantum
Lana Ahmed, Rebaz Omer
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Oxovanadium(IV) complexes of the pyridoxal Schiff bases: Synthesis, experimental and theoretical characterizations, QTAIM analysis and antioxidant activity [PDF]
Journal of the Serbian Chemical Society, 2020 Two vanadyl complexes of the pyridoxal Schiff bases have been newly synthesized and characterized by several experimental methods, where the 4,4′-[1,4-butanediylbis-[(E)-nitrilomethylidyne])bis[5-hydroxy-6-methyl- -3-pyridinemethanol] and trans-4,4′-[1,2-
Ghorbani Parisa +3 more
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Alchemy, 2022 Energi celah pita dan density of state (DOS) dari NaY(1-x)LaxTiO4 (x = 0; 0,25; 0,50 dan 0,75) dapat diprediksi secara teoritis menggunakan pendekatan density functional theory (DFT).
Wisanggeni Bayu Aji, Hari Sutrisno
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Indonesian Journal of Chemistry, 2022 The corrosion inhibition performance of 4-hydrocoumarin derivatives has been studied using weight loss, electrochemical impedance spectroscopy, potentiodynamic polarization, and electrochemical frequency modulation techniques.
Saprizal Hadisaputra +2 more
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Synthesis of and theoretical research on some azine derivatives and investigation of their antimicrobial activities [PDF]
Journal of the Serbian Chemical SocietyThis study includes experimental, theoretical and antimicrobial investigations on 1-(diphenylmethylene)-2-(4-methoxybenzylidene)hydrazine (5), 1-(3,5-dimethoxybenzylidene)-2-(diphenylmethylene)hydrazine (6) and 1-(diphenylmethylene)- 2-(2,3,4 ...
Aytaç Sertan
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, 2012 Comment: 57 pages, to appear in the proceedings of the ECT* school on "Renormalization Group and Effective Field Theory Approaches to Many-Body Systems", Springer Lecture Notes in Physics; acknowledgment ...
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Procarbazine adsorption on the surface of single walled carbon nanotube: DFT studies [PDF]
Chemical Review and Letters, 2020 < p>In this research, the performance of single-walled carbon nanotube (SWCN) as a sensor and nanocarrier for procarbazine (PC) was investigated by infra-red (IR), natural bond orbital (NBO), frontier molecular orbital (FMO) computations.
Mohammad Reza Jalali Sarvestani +2 more
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Theoretical investigation of fullerene nano carrier anti-cancer drug delivery of Azacitidine [PDF]
Nanochemistry Research, 2023 Azacitidine, known under the brand Vidaza, has therapeutic applications for several health complications, including myelodysplastic syndrome, myeloid leukemia, and juvenile myelomonocytic leukemia.
Niloofar Jafari +2 more
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