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- Electromagnetic Properties of Multiphase Dielectrics
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Simple colorimetric detection of dopamine using modified silver nanoparticles
Stefan Hartmann Corresponding Author E-mail address: stefan. Tools Request permission Export citation Add to favorites Track citation. Share Give access Share full text access. Share full text access. Please review our Terms and Conditions of Use and check box below to share full-text version of article. Get access to the full version of this article.
View access options below. You previously purchased this article through ReadCube. Institutional Login. Log in to Wiley Online Library. Purchase Instant Access. View Preview. Learn more Check out. Volume 40 , Issue 1 September Pages Interest in fluid-solid hydrodynamics and transport processes, mostly in chemical engineering systems reactors, separators. University Of Ioannina, Greece Dept.
Electromagnetic Properties of Multiphase Dielectrics
Applied mathematics, physics and mechanics. Computational biophysics of membranes and membrane proteins and Enzymatic catalysis. The workhorse of our simulation work is CP2K combined with the Plumed package. With the use of molecular dynamics, I study minerals, materials and interactions at their interfaces. Ab initio calculations in CDW materials, hydrides, themoelectric materials.
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My research focuses on the dynamics of magnetic materials using atomistic spin models, in particular complex materials such as ferrimagnets, antiferromagnets and rare-earth transition-metal intermetallics with applications in magnetic recording, magnetic hyperthermia, magnetic random access memory MRAM , ultrafast magnetism, permanent magnets and 2D magnets. I am involved in a variety of research projects where I am developing new technologies from Data Science and HPC to extract data-driven insights from different domain areas e.
I am an expert in computer vision and image processing, with specialisation in 3D image data analysis. I am generally interested in compiler technology. Fundamental research on hydrated systems of possible interest for nanobiomedicine: nanoparticles interacting with proteins and membranes; protein folding and design; nanoconfined hydrated systems; water at biological and inorganic interfaces.
I am involved in the execution and analysis of cosmological simulations. Computational Cosmology, N-body simulations, hydrodyanmical cosmological simulations, dark matter, galaxy formation, large-scale structure. The research interest has been always centered around the topic of Supercomputing, with greater emphasis in the following lines: a Interconnection networks; b Parallel computer architecture — CMPs; c Code modernization, specifically in the acceleration of bio-inspired algorithms for application in the field of Bioinformatics; and d High-Performance Computing for Deep Neural Networks.
Our lab is interested in the dynamics of biological systems in general, ranging from gene regulatory networks to organisms. Systems biology, systems neuroscience, nonlinear systems, complex systems, stochastic processes, nonlinear dynamics. Atomistic materials science using density functional theory DFT. I research solar physics, astrophysics and astroinformatics, via numerical modelling and big data analysis. Artificial Intelligence Modelling and verification Abstraction for security Parallel programming Dependable and distributed systems.
High-order accurate discontinuous Galerkin methods for computational fluid dynamics RANS, LES, hybrid RANS-LES , high-order accurate implicit time integrations schemes, shape optimization of turbomachinery based on genetic algorithms, automatic hybrid mesh generation. I am a computational astrophysicist and I do numerical simulations on HPC clusters of compact object binaries, in particular binary neutron star systems. The group focuses on molecular dynamics simulations of confined liquids, with special regard to their phase behaviour.
Development of CFD methods for internal incl. HPC computational electromagnetics in time domain: finite differences, finite volume, discontinuous Galerkin. Integrated analysis of toxicogenomics and cheminformatics data to build models of chemical exposure mechanism of action. Simulation of systems of granular materials using the discrete element method DEM for a broad range of civil and chemical engineering applications. I study the evolution of fields and fluids at phase transitions in the early Universe, with a particular interest in the generation of gravitational waves.
Our main research areas are presently to understand the physics of soft matter systems in general, with a particular emphasis on charged systems like polyelectrolytes, charged colloids, ferrofluids and ionic liquids. I'm working in high performance computational mechanics, with applications in CFD, structure mechanics, particle tracking, in the fields of biomechanics, aeronautics, and energy. Our research group employs computational methods to understand chemical phenomena at the molecular level.
Nanoelectronic Devices Computational Group focuses on 3D simulations of nanoscale and microscale electronics. We develop and utilise magnetohydrodynamic MHD solvers and related data-analysis tools to study the mysteries related to the magnetic universe the Sun, stars, accretion disks, galaxies. Magnetohydrodynamics, turbulence, solar and stellar magnetism, galactic magnetic fields, dynamos.
Offshore renewable energy, Floating wind turbine, Marine structures, Stochastic dynamics. We investigate the structures and properties of inorganic materials using quantum chemical computational methods. Quantum chemistry, Ab initio calculations, Density functional theory, inorganic materials, inorganic molecules. Design and implementation of high-level, portable programming models and frameworks such as SkePU for parallel and heterogeneous systems.
High-level parallel programming, heterogeneous computing, program optimization, scheduling, resource and memory management, parallel computing, performance portability, autotuning, compiler technology. His research activity is focused on materials analysis and design using atomistic simulations, computational methods in structural and electronic properties.
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Data science, data assimilation; time series analysis using state space models; global gravity field modelling from satellite gravity data; regional gravity field and quasi-geoid modelling using spherical radial basis functions; climate modelling using CESM; radar altimeter data processing; sea level rise studies; quantification of glacier and ice sheet mass loss.
The group performs simulations including method development on a variety of biomolecular systems. Our research focuses in studying adsorption in nanoporous materials, like MOF, to get a better understanding on the underlying physicochemical processes.
enter site Much of it is in-house. I am mainly focused on the application of classical MD simulations to the investigation of protein function, including conformational changes and allosteric mechanisms. We work with computational materials science as well as with computational electrochemistry. I am a theoretical physicist working in computational chemistry. Machine learning and computational modeling of biomedical, engineering and social systems using HPC. We study transport in interacting many-body systems by means of the non-equilibrium Green's function technique.
I work on particle and nuclear physics. My research is focused on the study of biomolecular systems with the aim to establish the relation between structure, dynamics and function, understand the molecular determinants involved in the recognition between biomolecules, and apply this knowledge in the design of new bioactive compounds, especially drug-like candidates.
Computational biology, quantum mechanical, molecular dynamics, ligand-receptor interaction, drug design, structure-function relationships. The Institute of Cosmos Sciences of the University of Barcelona ICCUB is an interdisciplinary center devoted to fundamental research in the fields of cosmology, astrophysics and particle physics. Prediction of acidity constants, conformational ensemble of flexible polyelectrolytes and partition coefficients using ab-initio calculation GAMESS, Gaussian , classical molecular dynamics Amber, Gromacs and supervised and unsupervised machine learning techniques python codes.
We are working at a project involving the use of machine learning for the automated analysis of ultrasonic guided waves for structural health monitoring. Our group is expert in multiscale molecular dynamics simulations, applied to address a large variety of biomolecular and materials science related processes. I am a main author of the Cryscor www. DFT; ab initio; crysttaline solids; materials; vibrational spectra; transport properties; electron correlation.
Modelling of complex systems, through multi-scale simulations, from electronic properties to the device scale, and data-driven modelling machine learning, deep learning, etc. Multi-scale simulations, molecular modelling, materials modelling, machine learning. I work in the field of turbulent combustion modeling from fundamental problems to practical applications using high-fidelity numerical simulations in the context of DNS and LES. Three research fields : a solar astrophysics, e. We study the properties of nanomaterials and biomolecules at the atomistic level with a number of simulation techniques, from classical and ab-initio molecular dynamics to enhanced sampling methods, plus methodologies to deal with excited states.
Classical and first principles molecular dynamics; density functional theory; enhanced sampling methods; nanomaterials; biomolecules. We study complex networked systems using tools from Physics, Mathematics, and Computational and Data Sciences. We have a broad range of interests in computational chemistry that interface closely with experimental data, particularly for condensed phase applications. N-body and hydro cosmological simulations to study the formation and evolution of cosmic structures in the perspective of present and future surveys.
Reaction mechanisms of catalytic processes such as olefin polymerization, hydroelementations and hydrogenation obtained with either homogeneous or heterogeneous catalyst. For modeling of processes occurring on surfaces static or ab initio molecular dynamics the most used codes are CP2K and QE. My scientific activity focuses on the study of structural and electronic properties of soft matter through computer simulations Molecular Dynamics, Metropolis and Kinetic Monte Carlo methods and quantum chemistry calculations, with particular attention to the comparison with experiments and the quantitative accuracy of the results.
I work in the intersection of computational plasma physics and high-energy astrophysics. My principal expertise has been in the area of nonlinear computational solid mechanics using finite element FE methods. Finite element methods, computational plasticity, dynamic response of structures, biomechanics. We study the structure and function of various proteins and enzymes using X-ray crystallography as the major technique.
Protein structure, X-ray crystallography, directed evolution, protein stability, ligand binding, drug design. Development and usage of software in computer-aided drug discovery. Biomolecular complexes, 3D structure, docking, molecular modelling, bioinformatics, Molecular Dynamics. Our research is focused on the design of molecular switch upon irradiation, small ligand binding or coordination with metals. Free-energy, Simulations, Molecular Dynamics, Metadynamics, chirality, self-assembling, polymers, switch.
My research focus on two different aspects: - Entrainment processes in the convective boundary layer and their influence in the budget of some pollutants. Over 20 years experience as an HPC Consultant, with a wide experience of many applications employing many systems experience, and particular expertise in parallel particle mesh methods and a background in turbulent flows. Molecular dynamics MD applications to drug design. Our research is on development of new methods to describe electronic properties of nanostructures, and their implementation in efficient computational codes.
Direct Numerical Simulation of wall turbulence, flow control for drag reduction Numerical simulation DNS, either proprietary code and OpenFOAM of the flow in the human nose, machine learning techniques for a decision support system to support ENT surgeons. Monte-Carlo simulations of discretised quantum field theories. We develop computational methods and tools for modelling central concepts in chemistry such as chemical reactions and chemical bonding with applications in a broad range of contexts from astrochemistry to catalysis.
Reaction dynamics and kinetics; Astrochemistry; Electronic structure; Chemical bonding; Coordination chemistry; Organometallic complexes; Virtual reality. We perform MHD modeling of astrophysical plasmas. I am interested in the field of High Performance Computing and parallel computing. Theory and simulation of ultrafast charge and nuclear dynamics in light-harvesting molecules and nanostructures. We are focused on the Drug Design process. Numerical hydrodynamic simulations of merging neutron stars and black holes, intra-cluster gas of clusters of galaxies, proto-stellar and proto-planetary disks, Bondi-Hoyle-Lyttleton accretion.
I study theories of elementary particle physics quantum field theories using numerical lattice simulations. Nanoscale thermal transport with ab inito methods solution of the Boltzmann Transport Equation or equilibrium and nonequilibrium molecular dynamics. My research focus is particle physics and Monte Carlo simulations of quantum chromodynamics, the theory of the strong nuclear force in an approach called Lattice QCD.
We mainly develop and apply new tools for extracting chemical information from real-space wavefunction analysis. Our research focuses on theoretical and computational studies of different chemical processes that may have an industrial relevance. Astrophysics, cosmology, galaxy formation, fluid dynamics, n-body, planet formation. Method development, Energy landscapes, Ab initio calculations, MD-simulations, Phenomenological modeling. We develop and apply computational methods for calculations of defect related processes in solids and at interfaces and grain boundaries.
We perform quantum mechanical calculations to unravel organic mainly fullerene chemistry and organometallic reaction mechanisms and to analyze electron delocalization in particular, aromaticity in molecules. Deep learning, artificial intelligence, graph theory, complex networks, biomedical signal processing, image processing.
I have developed several efficient algorithms for the ground state of correlated systems, starting from the auxiliary field quantum Monte Carlo, to stochastic optimization methods for variational Monte Carlo, the alleviation of the so called ''fermion sign problem'' and the use of machine learning technique for the simulation of materials properties. Arm Research works closely with academia and industry, supporting innovative research globally by providing access to industry-standard IP, tools, design flows, and expertise.
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The Computer Engineering Laboratory CEL is a multi-disciplinary laboratory located in the Neuroscience Department of the Erasmus Medical Center, Rotterdam, spanning a broad spectrum of research topics: high-performance brain simulation, functional-ultrasound brain imaging and novel implant design approaches. He works mainly on transition-metal complexes, the spin states involved, and the effect this has on reactivity, selectivity, chemical bonding and spectroscopy.
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