Wyniki wyszukiwania dla: LINEAR-SCALING DENSITY FUNCTIONAL THEORY
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Direct estimation of functional and density operators by local operations and classical communication.
PublikacjaWykazano, że można dokonywać detekcji splątania w paradygmacie odległych laboratoriów. Pokazano, jak można fizycznie zaimplementować strukturalne przybliżenie fizyczne niefizycznego odwzorowania w tym paradygmacie.
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On shear correction factors in the non-linear theory of elastic shells
PublikacjaW pracy wyprowadzono analitycznie wartości korekcyjnych współczynników ścinania dla ścinania poprzecznego oraz dla momentów owinięcia w ramach nieliniowej sześcioparametrowej teorii powłok. Wartości wyprowadzono poprzez odpowiednie sformułowanie komplementarnej energii sprężystej. Na drodze analizy przy pomocy MES, badano wpływ wartości współczynników na położenie punktów bifurkacji, deformacje, całkowitą energię sprężystą układu...
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Application of Graph Theory Algorithms in Non-disjoint Functional Decomposition of Specific Boolean Functions
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Catalytic conversion of linear low density polyethylene into carbon nanomaterials under the combined catalysis of Ni2O3 and poly(vinyl chloride)
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IR–Raman, NMR and density functional methods in the examination of tautomerism and features of N-methyl substituted 9-acridinamine derivatives
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Raw data for the paper "Mutually polarizable QM/MM model with in situ optimized localized basis functions"
Dane BadawczeThis dataset contains raw data used to generate plots in the paper Mutually polarizable QM/MM model with in situ optimized localized basis functions. The paper is devoted to a second generation of the TINKTEP model -- an QM/MM approach combining linear-scaling DFT (ONETEP) and a polarizable force field (AMOEBA).
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Li nucleation on the graphite anode under potential control in Li-ion batteries
PublikacjaApplication of Li-ion batteries in electric vehicles requires improved safety, increased lifetime and high charging rates. One of the most commonly used intercalation anode material for Li-ion batteries, graphite, is vulnerable to Li nucleation, a side reaction which competes with the intercalation process and leads to loss of reversible capacity of the battery, ageing and short-circuits. In this study, we deploy a combined grand...
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Effects of Bromine Doping on the Structural Properties and Band Gap of CH3NH3Pb(I1–xBrx)3 Perovskite
PublikacjaAn experimental and theoretical study is reported to investigate the influence of bromine doping on CH3NH3Pb(I1−xBrx)3 perovskite for Br compositions ranging from x = 0 to x = 0.1, in which the material remains in the tetragonal phase. The experimental band gap is deduced from UV−vis absorption spectroscopy and displays a linear behavior as a function of bromine concentration. Density functional theory calculations are performed...
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Designing efficient A-D-A1-D-A type fullerene free acceptor molecules with enhanced power conversion efficiency for solar cell applications
PublikacjaThe achievement of highly efficient power conversion efficiency (PCE) is a big concern for non-fullerene organic solar cells (NF-OSCs) because PCE can depend on numerous variables. Here, new five novel acceptor molecules without fullerenes were developed and investigated using DFT (density functional theory) and TD-DFT (time dependent-density functional theory). Compared to the recently synthesized molecule (PZ-dIDTC6), the developed...
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A spectroscopic study of the cis/trans-isomers of penta-2,4-dienoic acid attached to gold nanoclusters
PublikacjaIn this theoretical work, we present a spectroscopic analysis of the cis/trans-isomers of a molecular switch, penta-2,4-dienoic acid, attached to gold clusters of different size (1, 2 and 20 gold atoms). We have simulated 4 different spectroscopic techniques: Infrared spectroscopy, normal Raman scattering, absorption spectra and resonance Raman scattering. We discuss how the position and the conformation of the molecule determine...
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Wiktoria Wojnicz dr hab. inż.
OsobyDSc in Mechanics (in the field of Biomechanics) - Lodz Univeristy of Technology, 2019 PhD in Mechanics (in the field of Biomechanics) - Lodz Univeristy of Technology, 2009 (with distinction) Publikacje z listy MNiSW (2009 - ) Wojnicz W., Wittbrodt E., Analysis of muscles' behaviour. Part I. The computational model of muscle. Acta of Bioengineering and Biomechanics, Vol. 11, No.4, 2009, p. 15-21 Wojnicz W., Wittbrodt E., Analysis...
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Stability analysis of nanobeams in hygrothermal environment based on a nonlocal strain gradient Timoshenko beam model under nonlinear thermal field
PublikacjaThis article is dedicated to analyzing the buckling behavior of nanobeam subjected to hygrothermal environments based on the principle of the Timoshenko beam theory. The hygroscopic environment has been considered as a linear stress field model, while the thermal environment is assumed to be a nonlinear stress field based on the Murnaghan model. The size-dependent effect of the nanobeam is captured by the nonlocal strain gradient...
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Structural properties of hypothetical CeBa2Cu3O7 compound from LSDA+DMFT calculations
PublikacjaThe hypothetical stoichiometric CeBa2Cu3O7 (Ce123) compound, which has not been synthesized as a single phase yet, was studied by the density functional theory (DFT). We utilized a method which merges the local spin density approximation (LSDA) with the dynamical mean-field theory (DMFT) to account for the electronic correlations. The LSDA+DMFT calculations were performed in the high-temperature range. The particular emphasis was...
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Ab-initio study of electrical and optical properties of allylamine
PublikacjaThe Density functional theory is one of most promising methodology in fast and accurate calculations of electrical and optical properties from the atomic basis. In this paper, we calculate electrical and optical properties of allylamine (2-propen 1- amine) in terms of accuracy and speed of calculations obtained by selection of DFT-1/2 method with ultrasoft Vanderbilt pseudopotentials. Comparison of density of states between...
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Ab-initio study of electrical and optical properties of allylamine
PublikacjaThe Density functional theory is one of most promising methodology in fast and accurate calculations of electrical and optical properties from the atomic basis. In this paper, we calculate electrical and optical properties of allylamine (2-propen 1- amine) in terms of accuracy and speed of calculations obtained by selection of DFT-1/2 method with ultrasoft Vanderbilt pseudopotentials. Comparison of density of states between molecule...
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Application of nonmetallic frustrated cations in the activation of small molecules
PublikacjaThe concept of nonmetallic frustrated cations has been used in small molecule activation. The in situ generated ambiphilic phosphinoborinium cation activated phenyl isocyanate, diisopropylcarbodiimide, and acetonitrile under very mild conditions without any catalyst, yielding single-, double-, or mixed-activation products. Furthermore, the mechanisms of the reactions of the phosphinoborinium cation with small molecules were elucidated...
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Theoretical designing of selenium heterocyclic non-fullerene acceptors with enhanced power conversion efficiency for organic solar cells: a DFT/TD-DFT-based prediction and understanding
PublikacjaIn this study, we have designed and explored a new series of non-fullerene acceptors for possible applications in organic solar cells. We have designed four molecules named as APH1 to APH4 after end-capped modification of recently synthesized Y6-Se-4Cl molecule. Density functional theory and time dependent-density functional theory have been employed for computing geometric and photovoltaic parameters of the designed molecules....
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DFT studies of the refractive index of boron-doped diamond
PublikacjaThe density functional theory is one of the optimal solutions in calculation of optical properties of materials on the quantum scale. In this paper, we have investigated the refractive index of a boron-doped diamond structure with the usage of Atomistic Toolkit software from Synopsys. During this study, various methods and pseudopotentials were checked to obtain an optimal performanceaccuracy method for calculation of such materials....
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Charge density wave and large nonsaturating magnetoresistance in YNiC2 and LuNiC2
PublikacjaWe report a study of physical properties of two quasi-low-dimensional metals YNiC2 and LuNiC2 including the investigation of transport, magnetotransport, galvanomagnetic, and specific heat properties. In YNiC2 we reveal two subsequent transitions associated with the formation of weakly coupled charge density wave at TCDW=318K and its locking in with the lattice at T1=275K. These characteristic temperatures follow the previously...
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Calculating the Partition Coefficients of Organic Solvents in Octanol/Water and Octanol/Air
PublikacjaPartition coefficients define how a solute is distributed between two immiscible phases at equilibrium. The experimental estimation of partition coefficients in a complex system can be an expensive, difficult, and time-consuming process. Here a computational strategy to predict the distributions of a set of solutes in two relevant phase equilibria is presented. The octanol/water and octanol/air partition coefficients are predicted...