Three‐body expansion of the fragment molecular orbital method combined with density‐functional tight‐binding
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Computational Chemistry"
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
Probing the range of applicability of structure‐ and energy‐adjusted QM/MM link bonds II: Optimized link bond parameters for density functional tight binding approaches
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26830
Abstract: Optimized link bond parameters for the CαCβ bond of 22 different capped amino acid model systems have been determined at SCC DFTB/mio (self‐consistent charge density functional tight‐binding), SCC DFTB/3ob and GFNn‐xTB (n = 0, 1,… read more here.
Keywords: optimized link; link bond; tight binding; bond parameters ... See more keywords
Geometrical benchmarking and analysis of redox potentials of copper(I/II) guanidine‐quinoline complexes: Comparison of semi‐empirical tight‐binding and DFT methods and the challenge of describing the entatic state (part III)
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26927
Abstract: Copper guanidine‐quinoline complexes are an important class of bioinorganic complexes that find utilization in electron and atom transfer processes. By substitution of functional groups on the quinoline moiety the electron transfer abilities of these complexes… read more here.
Keywords: empirical tight; semi empirical; quinoline complexes; tight binding ... See more keywords
Tight-binding description of graphene–BCN–graphene layered semiconductors
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Computational Electronics"
DOI: 10.1007/s10825-019-01442-z
Abstract: Based on density functional calculations, tight-binding models are proposed for few layers of three BCN allotropes sandwiched between two layers of graphene. The results pave the road toward investigation of the performance of novel nanoelectronic… read more here.
Keywords: tight binding; graphene bcn; graphene; description graphene ... See more keywords
Carbon Hybridization to Tight-Binding to Dirac Solid
Sign Up to like & getrecommendations! Published in 2020 at "Resonance"
DOI: 10.1007/s12045-020-0939-5
Abstract: We make a pedagogical survey on why the charge carriers (electrons) in graphene are called massless Dirac fermions. Our analysis begins at the beginning, namely, we start from the quantum chemistry of two nearby carbon… read more here.
Keywords: tight binding; carbon; carbon hybridization; hybridization tight ... See more keywords
Intrinsic twist in Iβ cellulose microfibrils by tight-binding objective boundary calculations.
Sign Up to like & getrecommendations! Published in 2020 at "Carbohydrate polymers"
DOI: 10.1016/j.carbpol.2019.115624
Abstract: Objective boundary conditions are used to simulate at the atomistic scale cellulose Iβ microfibrils. The method enables for the first time a direct calculation of the structural twist from a self-consistent charge density-functional-based tight-binding description… read more here.
Keywords: tight binding; hydrogen; objective boundary; cellulose microfibrils ... See more keywords
Tight binding parametrization of few-layer black phosphorus from first-principles calculations
Sign Up to like & getrecommendations! Published in 2017 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2017.11.039
Abstract: Abstract We employ a tight-binding parametrization based on the Slater Koster model in order to fit the band structures of single-layer, bilayer and bulk black phosphorus obtained from first-principles calculations. We find that our model,… read more here.
Keywords: tight binding; binding parametrization; black phosphorus; principles calculations ... See more keywords
A tight-binding molecular dynamics study of the noble metals Cu, Ag and Au
Sign Up to like & getrecommendations! Published in 2018 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2018.01.046
Abstract: Abstract We have used the Naval Research Lab (NRL) tight-binding (TB) method to study the electronic and mechanical properties of the noble metals. In order to perform molecular dynamics simulations, we used new TB parameters… read more here.
Keywords: tight binding; dynamics study; molecular dynamics; binding molecular ... See more keywords
Tight-binding description of semiconductive conjugated polymers
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DOI: 10.1016/j.comptc.2021.113190
Abstract: Abstract A tight-binding method has been introduced to investigate the electronic properties of conjugated polymer systems including polyacetylene, polyethylene, polythiophene, and polypyrrole chains. A bandgap is found between the valence and conduction bands of these… read more here.
Keywords: tight binding; semiconductive conjugated; binding description; conjugated polymers ... See more keywords
Electronic and thermal properties of silicene nanoribbons: Third nearest neighbor tight binding approximation
Sign Up to like & getrecommendations! Published in 2020 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2020.138061
Abstract: Abstract In this paper, using DFT calculation and the third nearest neighbor tight-binding model, the electronic properties of the buckled (N,0) armchair silicene nanoribbons (N-ASiNRs) with β-type [N=9,12,15,...] and γ-types [N=10,13,16,...] investigated. Also, using the… read more here.
Keywords: nearest neighbor; tight binding; silicene nanoribbons; neighbor tight ... See more keywords