Results 21 to 30 of about 753,984 (343)
Density-Corrected DFT Explained: Questions and Answers. [PDF]
Journal of Chemical Theory and Computation, 2021 HF-DFT, the practice of evaluating approximate density functionals on Hartree-Fock densities, has long been used in testing density functional approximations.
Suhwan Song +3 more
semanticscholar +1 more source
Reactions of copper(II) bromide with 2,6-diacetylpyridine bis(phenyl-hydrazone) (L)-molecular and crystal structure of L and its mixed-valence complex [CuIIL2][CuI2Br4] [PDF]
Journal of the Serbian Chemical Society, 2022 Utilizing X-ray crystallography, the crystal and molecular structures of 2,6-diacetylpyridine bis(phenylhydrazone) (L) were determined. The energetics of the intermolecular interactions in the crystal structure were assessed with computational methods ...
Rodić Marko V. +8 more
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A review on the use of DFT for the prediction of the properties of nanomaterials
RSC Advances, 2021 Nanostructured materials have gained immense attraction because of their extraordinary properties compared to the bulk materials to be used in a plethora of applications in myriad fields.
P. Makkar, N. Ghosh
semanticscholar +1 more source
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.
openaire +4 more sources
Journal of Fluorescence, 2022 Due to numerous pharmaceutical and biological activities hydrazone (TC) based materials, it was important to investigate quantum chemical studies such as Density functional theory (DFT) calculations, natural bond orbital (NBO) analysis, molecular ...
Mahmoud A. S. Sakr +2 more
semanticscholar +1 more source
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
doaj +1 more source
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
doaj +1 more source
LOBSTER: A tool to extract chemical bonding from plane‐wave based DFT
Journal of Computational Chemistry, 2016 The computer program LOBSTER (Local Orbital Basis Suite Towards Electronic‐Structure Reconstruction) enables chemical‐bonding analysis based on periodic plane‐wave (PAW) density‐functional theory (DFT) output and is applicable to a wide range of first ...
Stefan Maintz +3 more
semanticscholar +1 more source
Road maintenance planning using network flow modelling [PDF]
, 2015 This paper presents a road maintenance planning model that can be used to balance out maintenance cost and road user cost, since performing road maintenance at night can be convenient for road users but costly for highway agency. Based on the platform of
Chao Yang +5 more
core +2 more sources