Results 21 to 30 of about 764,877 (372)
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
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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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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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
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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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
International Journal of Molecular Sciences, 2020 The novel coronavirus, COVID-19, caused by SARS-CoV-2, is a global health pandemic that started in December 2019. The effective drug target among coronaviruses is the main protease Mpro, because of its essential role in processing the polyproteins that ...
M. Hagar +3 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
core +2 more sources
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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