Results 11 to 20 of about 258,611 (317)
DFT-relaxed structures and phonon plots
, 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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Matminer descriptors for JARVIS-DFT
, 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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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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DFT-optimized structures of carbene derivatives on 2D MoS2 surface
, 2021 DFT-optimized structures of carbene derivatives on 2D MoS2 ...
George C Schatz (8764612) +1 more
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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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An approach for electrical harmonic analysis based on interpolation DFT [PDF]
Archives of Electrical Engineering, 2022 The discrete Fourier transform (DFT) is the main method of electrical harmonic analysis since it’s easily realized in an embedded system. But there were some difficulties in performing synchronized sampling.
Lina Jiao, Yang Du
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Optimized Supervised ML for Medicinal Plant Detection - An FPGA Implementation [PDF]
International Journal of Electronics and TelecommunicationsMedicinal plants have a huge significance today as it is the root resource to treat several ailments and medical disorders that do not find a satisfactory cure using allopathy. The manual and physical identification of such plants requires experience and
Amrutha M. Raghukumar +2 more
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DFT-Based Modulation and Demodulation for Affine Frequency Division Multiplexing
, 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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Polypyridyl transition metal complexes with application in water oxidation catalysis and dye-sensitised solar cells [PDF]
, 2012 This thesis contains complementary synthetic and computational studies of transition metal complexes with polypyridyl ligands for use either as water oxidation catalysts or for application in dye-sensitised solar cells (DSSCs).
Rudd, Jennifer A.
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, 2023 Herein we report a density functional theory (DFT)-guided mechanistic investigation of the nitrile reduction reaction, which exhibits a solvent-dependent chemodivergence.
Debashis Adhikari (1417639) +3 more
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