Three‐body expansion of the fragment molecular orbital method combined with density‐functional tight‐binding
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DOI: 10.1002/jcc.24693
Abstract: The three‐body fragment molecular orbital (FMO3) method is formulated for density‐functional tight‐binding (DFTB). The energy, analytic gradient, and Hessian are derived in the gas phase, and the energy and analytic gradient are also derived for… read more here.
Keywords: density functional; functional tight; tight binding; molecular orbital ... See more keywords
Thermochemical stabilities of giant fullerenes using density functional tight binding theory and isodesmic‐type reactions
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26449
Abstract: We present a systematic assessment of the density functional tight binding (DFTB) method for calculating heats of formation of fullerenes with isodesmic‐type reaction schemes. We show that DFTB3‐D/3ob can accurately predict ΔfH values of the… read more here.
Keywords: density functional; tight binding; functional tight; giant fullerenes ... See more keywords
Density-functional tight-binding approach for the structural analysis and electronic structure of copper hydride metallic nanoparticles
Sign Up to like & getrecommendations! Published in 2019 at "Materials today communications"
DOI: 10.1016/j.mtcomm.2019.100648
Abstract: Abstract We perform a theoretical investigation using the density functional tight-binding (DFTB) approach for the structural analysis and electronic structure of copper hydride (CuH) metallic nanoparticles (NPs) of different size (from 0.7 to 1.6 nm). By… read more here.
Keywords: density functional; tight binding; functional tight; analysis ... See more keywords
Structure and ionic conduction study on Li3PO4 and LiPON (Lithium phosphorous oxynitride) with the Density-Functional Tight-Binding (DFTB) method
Sign Up to like & getrecommendations! Published in 2020 at "Solid State Ionics"
DOI: 10.1016/j.ssi.2020.115329
Abstract: Abstract In this work we studied the structural and dynamical properties of crystalline and amorphous Li3PO4/LiPON (four different materials) using computational approaches based on the Density-Functional Tight-Binding (DFTB) method. To the best of our knowledge,… read more here.
Keywords: density functional; tight binding; functional tight; dftb method ... See more keywords
Learning to Use the Force: Fitting Repulsive Potentials in Density-Functional Tight-Binding with Gaussian Process Regression.
Sign Up to like & getrecommendations! Published in 2020 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.9b00975
Abstract: The Density-Functional Tight Binding (DFTB) method is a popular semiempirical approximation to Density Functional Theory (DFT). In many cases, DFTB can provide comparable accuracy to DFT at a fraction of the cost, enabling simulations on… read more here.
Keywords: density functional; tight binding; functional tight; process regression ... See more keywords
Development of Density-Functional Tight-Binding Parameters for the Molecular Dynamics Simulation of Zirconia, Yttria, and Yttria-Stabilized Zirconia
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DOI: 10.1021/acsomega.1c02411
Abstract: In this work, a set of density-functional tight-binding (DFTB) parameters for the Zr–Zr, Zr–O, Y–Y, Y–O, and Zr–Y interactions was developed for bulk and surface simulations of ZrO2 (zirconia), Y2O3 (yttria), and yttria-stabilized zirconia (YSZ)… read more here.
Keywords: zirconia yttria; zirconia; density functional; functional tight ... See more keywords
Retracted Article: A highest stable cluster Au58 (C1) re-optimized via a density-functional tight-binding (DFTB) approach
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DOI: 10.1039/c7ra13171b
Abstract: The vibrational spectrum ωi of a re-optimized neutral gold cluster Au58 has been calculated using a numerical finite-difference approach and the density-functional tight-binding (DFTB) method. We have exactly predicted the vibrational frequency ranging from 3.88… read more here.
Keywords: density functional; functional tight; tight binding; binding dftb ... See more keywords
Combining classical molecular docking with self-consistent charge density-functional tight-binding computations for the efficient and quality prediction of ligand binding structure
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Chemical Research"
DOI: 10.1177/17475198221101999
Abstract: To improve the successful prediction rate of the existing molecular docking methods, a new docking approach is proposed that consists of three steps: generating an ensemble of docked poses with a conventional docking method, performing… read more here.
Keywords: functional tight; tight binding; charge density; self consistent ... See more keywords
Artificial neural network correction for density-functional tight-binding molecular dynamics simulations
Sign Up to like & getrecommendations! Published in 2019 at "MRS Communications"
DOI: 10.1557/mrc.2019.80
Abstract: The authors developed a Behler–Parrinello-type neural network (NN) to improve the density-functional tight-binding (DFTB) energy and force prediction. The Δ-machine learning approach was adopted and the NN was designed to predict the energy differences between… read more here.
Keywords: tight binding; neural network; density functional; functional tight ... See more keywords