Search results for: linear-scaling density functional theory
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Density functional approaches to the many-body problem
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Density functional LCAO calculations of vibrational modes and phonon density of states in the strained single-layer phosphorene
PublicationThe paper presents an investigation of phosphorene under axial strain on the phonon density of states and vibrational modes. The studies were performed by means of density functional theory (DFT) within the linear combination of atomic orbitals (LCAO). The strained models were constructed using optimised supercell techniques. The vibrational mode spectra were estimated for strains applied for both the zigzag and armchair directions...
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The role of Herzberg-Teller effects on the resonance Raman spectrum of trans-porphycene investigated by time dependent density functional theory.
PublicationThe S1 excited state properties as well as the associated absorption and resonance Raman (RR) spectra of trans-porphycene are investigated by means of time dependent density functional theory calculations. The relative magnitude of the Franck-Condon (FC) contribution and of the Herzberg-Teller (HT) effects is evaluated for both the absorption and RR intensities. The accuracy of the calculated spectra is assessed by employing different...
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Structure and elastic properties of Mg(OH)2from density functional theory
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Density functional theory calculations on entire proteins for free energies of binding: Application to a model polar binding site
PublicationIn drug optimization calculations, the molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) method can be used to compute free energies of binding of ligands to proteins. The method involves the evaluation of the energy of configurations in an implicit solvent model. One source of errors is the force field used, which can potentially lead to large errors due to the restrictions in accuracy imposed by its empirical nature....
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Hydrogen Production Mechanism in Low-Temperature Methanol Decomposition Catalyzed by Ni3Sn4 Intermetallic Compound: A Combined Operando and Density Functional Theory Investigation
PublicationHydrogen production from methanol decomposition to syngas (H2 + CO) is a promising alternative route for clean energy transition. One major challenge is related to the quest for stable, cost-effective, and selective catalysts operating below 400 °C. We illustrate an investigation of the surface reactivity of a Ni3Sn4 catalyst working at 250 °C, by combining density functional theory, operando X-ray absorption spectroscopy, and high-resolution...
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On constitutive relations in the resultatnt non-linear theory of shells
PublicationThe authors summarize their current research in the field of constitutive modelling in the framework of non-linear 6-parameter shell theory. In particular the description of isotropic, multilayered composite and functionally graded shells is presented.
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Implementation of Hierarchical Control of Drinking Water Supply System
PublicationThe paper presents the outline of the didactical project of a complex computer controlled system realized by the first degree students of the Automatics and Robotics on the Faculty of Electrical and Control Engineering (FoEaCE) in Gdansk University of Technology (GUT). The synthesis, implementation and analysis of a multilayer hierarchical control system for drinking water supply system (DWSS) are main topics of that project. The...
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A non-linear direct peridynamics plate theory
PublicationIn this paper a direct non-local peridynamics theory for thin plates is developed. Peridynamic points are assumed to behave like rigid bodies with independent translation and finite rotation degrees of freedom. The non-local mechanical interaction between points is characterized by force and moment vectors. The balance equations including the linear momentum, the angular momentum and the energy are presented. Peridynamic deformation...
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Adsorption of a metalorganic complex at a metal surface: A density functional theory study vs. model description
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Extended phase diagram of RNiC2 family: Linear scaling of the Peierls temperature
PublicationPhysical properties for the late-lanthanide-based RNiC2 (R = Dy, Ho, Er, and Tm) ternary compounds are reported. All the compounds show antiferromagnetic ground state with the Néel temperature ranging from 3.4 K for HoNiC2 to 8.5 K for ErNiC2. The results of the transport and galvanomagnetic properties confirm a charge density wave state at and above room temperature with transition temperatures TCDW = 284, 335, 366, and 394 K for...
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Drilling couples and refined constitutive equations in the resultant geometrically non-linear theory of elastic shells
PublicationIt is well known that distribution of displacements through the shell thickness is non-linear, in general. We introduce a modified polar decomposition of shell deformation gradient and a vector of deviation from the linear displacement distribution. When strains are assumed to be small, this allows one to propose an explicit definition of the drilling couples which is proportional to tangential components of the deviation vector....
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Density Functional Theory Studies on Ir Spectra of the Triphenylene Derivatives. A Scaled Quantum Mechanical Force Field Approach
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Rotational Molding of Linear Low-Density Polyethylene Composites Filled with Wheat Bran
PublicationApplication of lignocellulosic fillers in the manufacturing of wood polymer composites (WPCs) is a very popular trend of research, however it is still rarely observed in the case of rotational molding. The present study aimed to analyze the impact of wheat bran content (from 2.5 wt.% to 20 wt.%) on the performance of rotationally-molded composites based on a linear low-density polyethylene (LLDPE) matrix. Microscopic structure...
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Density functional theory-based simulations of sum frequency generation spectra involving methyl stretching vibrations: effect of the molecular model on the deduced molecular orientation and comparison with an analytical approach
PublicationThe knowledge of the first hyperpolarizability tensor elements of molecular groups is crucial for a quantitative interpretation of the sum frequency generation (SFG) activity of thin organic films at interfaces. Here, the SFG response of the terminal methyl group of a dodecanethiol (DDT) monolayer has been interpreted on the basis of calculations performed at the density functional theory (DFT) level of approximation. In particular,...
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Novel Tools for Comprehensive Functional Analysis of LDLR (Low-Density Lipoprotein Receptor) Variants
PublicationFamilial hypercholesterolemia (FH) is an autosomal-dominant disorder caused mainly by substitutions in the low-density lipoprotein receptor (LDLR) gene, leading to an increased risk of premature cardiovascular diseases. Tremendous advances in sequencing techniques have resulted in the discovery of more than 3000 variants of the LDLR gene, but not all of them are clinically relevant. Therefore, functional studies of selected variants...
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Exact resultant equilibrium conditions in the non-linear theory of branching and self-intersecting shells
PublicationWe formulate the exact, resultant equilibrium conditions for the non-linear theory of branching and self-intersecting shells. The conditions are derived by performing direct through-the-thickness integration in the global equilibrium conditions of continuum mechanics. At each regular internal and boundary point of the base surface our exact, local equilibrium equations and dynamic boundary conditions are equivalent, as expected,...
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Spectroscopic and cytotoxic characteristics of (p-cymene)Ru(II) complexes with bidentate coumarins and density functional theory comparison with selected Pd(II) complexes
PublicationThis paper presents the synthesis of two new (p-cymene)-ruthenium(II) complexes with the bidentate coumarin ligands. Both complexes were characterized by FTIR spectroscopy, 1H NMR, 13C NMR, MS, elemental analysis and DFT calculations. The X-ray structure of complex 3a was also solved. The cytotoxic properties of both complexes were examined on human leukemia NALM-6 and HL-60 cells and melanoma WM-115 cells. The complexes possess...
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Ground lemon and stevia leaves as renewable functional fillers with antioxidant activity for high-density polyethylene composites
PublicationThe development of new sustainable material solutions in the processing of thermoplastic polymers concerns both the application of biopolymers and the use of valorized plant derivatives as fillers and modifiers of petrochemical polymers. Herein, the possibility of using unprocessed raw parts of two commonly used in the food industry leaves, i.e., lemon (LL) and stevia (ST), as active and functional fillers for high-density polyethylene...
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Optimal linear control theory in power system application
PublicationPrzedstawiono syntezę stabilizatora systemowego przy wykorzystaniu metodyki Hinf. Zaprojektowany regulator umożliwia uzyskanie lepszych rezultatów w porównaniu z regulatorem odniesienia w szerokim zakresie zmian punktu pracy.