Results 11 to 20 of about 764,877 (372)
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
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Annals of West University of Timisoara: Physics, 2023 Magnetocaloric refrigeration is an integral part of technology and is under constant investigation. In this regard, the characterization of the magnetocaloric materials used is of major concern.
Koudjeti N.N. +5 more
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Interaction of atomic hydrogen with monometallic Au(100), Cu(100), Pt(100) surfaces and surface of bimetallic Au@Cu(100), Au@Pt(100) overlayer systems: The role of magnetism [PDF]
Hydrogen, Fuel Cell & Energy Storage, 2018 The spin-polarized calculations in generalized gradient approximation density–functional theory (GGA–DFT) have been used to show how the existence of second metals can modify the atomic hydrogen adsorption on Au (100), Cu (100), and Pt (100) surfaces ...
Razeih Habibpour, Eslam Kashi
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ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost [PDF]
Chemical Science, 2016 We demonstrate how a deep neural network (NN) trained on a data set of quantum mechanical (QM) DFT calculated energies can learn an accurate and transferable atomistic potential for organic molecules containing H, C, N, and O atoms.
Justin S. Smith, O. Isayev, A. Roitberg
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Application of DFT Calculations in Designing Polymer-Based Drug Delivery Systems: An Overview
Pharmaceutics, 2022 Drug delivery systems transfer medications to target locations throughout the body. These systems are often made up of biodegradable and bioabsorbable polymers acting as delivery components.
O. C. Adekoya +4 more
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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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A framework for quantifying uncertainty in DFT energy corrections
Scientific Reports, 2021 In this work, we demonstrate a method to quantify uncertainty in corrections to density functional theory (DFT) energies based on empirical results.
Amanda Wang +7 more
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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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Mathematical Biosciences and Engineering, 2022 Missing values in the k-NN algorithm are a significant research concern, especially in low-grade tumours and CSF fluid, which are commonly identified in MRI scans.
Soobia Saeed +5 more
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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