Results 11 to 20 of about 527,698 (329)
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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Electrochemical Deposition of Copper on Epitaxial Graphene
Applied Sciences, 2020 Understanding the mechanism of metal electrodeposition on graphene as the simplest building block of all graphitic materials is important for electrocatalysis and the creation of metal contacts in electronics.
Ivan Shtepliuk +2 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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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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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
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International Journal of Quantum Chemistry, 2012 AbstractThe purpose of this short essay is to introduce students and other newcomers to the basic ideas and uses of modern electronic density functional theory, including what kinds of approximations are in current use, and how well they work (or not).
Kieron Burke, Lucas O. Wagner
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Acta Chimica Slovenica, 2021 Development of synthetic procedures for the preparation of 1,3,4-oxadiazole derivatives has always been in the interest of researchers as a result of their widespread biological activities. In this study, an ultrasound-assisted procedure was proposed for
Hamid Beyzaei +4 more
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Exploring the possibility of chemisorption of ethylene on graphene with and without defects [PDF]
Polyolefins Journal, 2023 The effect of structural defects on graphene interaction with other molecules is of high interest. In this study, the interaction of ethylene molecules with pristine graphene (PG) and defective graphenes including single (SVG) and double (DVG) vacancies,
Parisa Alamdari +2 more
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First-Principles-Based Dispersion Augmented Density Functional Theory: From Molecules to Crystals [PDF]
, 2010 Standard implementations of density functional theory (DFT) describe well strongly bound molecules and solids but fail to describe long-range van der Waals attractions.
Goddard, William A., III, Liu, Yi
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