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Allgemeinbegriff

Molekulardynamik

Kinetische Theorie

Sachbegriff	Molekulardynamik
Definition	Methode zur Untersuchung des statistisch-mechanischen Verhaltens von molekularen Systemen mittels Computersimulation
Synonym	Moleküldynamik Molekulardynamische Computersimulation Molekulardynamische Simulation Molekulardynamische Berechnung Molekulardynamikmethode MD-Simulation
Oberbegriff	Kinetische Theorie
Beziehung	Direct simulation Monte-Carlo-Methode (verwandter Begriff)
Themengebiet	Elementarteilchen, Kern-, Atom-, Molekularphysik Theoretische und Physikalische Chemie
Quelle	Römpp (9.Aufl.)
Datensatztyp	Allgemeinbegriff
GND-Nummer	4170370-4
Datensatz-ID	041703707
Thema in alle anzeigen Analysis and extension of perturbation theories for modelling Helmholtz energies Applications of Neural Networks in Theory and Simulation of Slow Dynamics Atomic-Scale insights into oxygen evolution reaction on Pristine and reconstructed IrO2(110) surfaces Atomistic Simulation of Solid- and Liquid-Phase Redox Processes in Iron–Oxygen System Automatic, scalable and transferable training of potentials : bulk and defect phase diagrams with ab initio accuracy Automatized Multi-Scale Force-Field Parameter Optimization of Lennard-Jones Parameters for Molecular Dynamics Simulations Consistent modeling of electrostatic interactions in confined electrode systems : thermodynamic behavior and macroscopic properties from atomistic simulations Construction and Application of the Endstation for Controlled Molecular Experiments in Chemical Dynamics Controlling the Underwater Adhesion of Oil Droplets to Surfaces by Grafted Polymer Brushes: A Molecular Simulation Study Dissecting cleavage mechanisms in tensed collagen fibrils using reactive molecular dynamics simulations Exascale-ready molecular dynamics simulations with efficient algorithms for extreme core counts Experimental and molecular dynamics studies on protein aggregation at compressible interfaces From band gap engineering to molecular photochemistry: A computational study on functionalized two-dimensional materials From finite-size thermodynamics to grand canonical molecular dynamics From Membrane Mechanics to Immune Regulation: Molecular Simulations of Lipid-Protein Interplay Hamiltonian Dynamics Simulation in Complex Quantum Systems Investigating Protein–DNA Complexes with Molecular Dynamics and Communication Networks Investigation of G protein-coupled receptor dynamics and ligand interactions through molecular dynamics simulations Investigation of kinetics and pathways of ligand binding to [NiFe] hydrogenases using molecular dynamics simulation and machine learning models Light-Driven Dynamics in Molecular Aggregates: Energy Transfer and Charge-Separation Processes Methods development for site-specific investigation of biomolecular structure and dynamics with DNP-enhanced solid-state NMR Modeling the dynamics of interfaces in porous media using hydrodynamic density functional theory Molecular dynamics simulations of molecules under confined geometry : from binary mixture to perfluorinated polyphile ; [kumulative Dissertation] Molecular dynamics studies of ion-neutral and surface collisions : From molecular ions in ion mobility to ESI droplets Protein hydration shells studied by molecular dynamics simulations and small-angle scattering : Structural, thermal, and surface effects Selective oxidation of ethylene glycol at transition metal oxide surfaces : atomistic insights from ab initio molecular dynamics simulations. Simulating collisional dust growth in protoplanetary disks : Combining discrete element and kinetic Monte Carlo methods Towards a Mechanistic Understanding of Kinase-Catalysed N-Phosphorylations Using Multiscale Simulations Accurate Neural Network Potentials using Multiple Data Sources and Transfer Learning Advancing Density-Functional Methods for Simulating Low-Dimensional Materials from First Principles Advancing Molecularly Imprinted Polymer Nanoparticles for High-Mass Biomolecular Templates Analysis of Transport Properties of Dusty Plasmas Application of molecular dynamics simulations for deeper understanding of siRNA–nanoparticle formulations and their interactions in biological environments Atomic cluster expansion for quantum-accurate atomistic simulations of carbon and metal-carbide systems Atomic Scale Simulations for Liquid Metals and Alloys: Machine Learning Potentials and Feature Selection Atomic-scale insights on the surface transformation of spinel oxide nanoparticles during oxygen evolution reaction Atomic-Scale Simulation of keV Xenon Ion Irradiation-Induced Erosion in Spacecraft Electric Thruster Materials Atomistic modeling of functionalized nanoporous metals at electric potentials Atomistic modeling under external stimuli: from molecular systems to complex materials Atomistische Modellierungen von martensitischen Phasenumwandlungen AutoPas: Automated Dynamic Algorithm Selection for HPC Particle Simulations Combining experimental and theoretical approaches to investigate structure and dynamics in soft condensed matter Computer Simulations and Explanations in the Nanosciences : A Philosophical Study Computer Simulations of Ion- and Solvent Effects Constant pH Molecular Dynamics through λ-dynamics : Constant pH Molecular Dynamics through lambda-dynamics Density-based phase-field modeling of grain boundary segregation and structural transitions Developing a Reactive Molecular Simulation Method for Protein Mechanochemistry Development of an efficient charge equilibration method for nonlocal neural network potentials with applications in redox chemistry Effect of grain boundary atomic structure on shear coupled grain boundary motion in copper using atomistic simulation Friction of adsorption films with reproducible molecular dynamics From code to thermodynamics: a molecular simulation perspective Impacts of topological and molecular mass polydispersity on self-assembled polymeric micelles Improved combustion and pyrolysis reaction network exploration with reactive molecular dynamics Improved sampling techniques for the simulation of biocatalytic reaction mechanisms Investigation of charge and mass transport in ion-conducting solids by means of continuum and atomistic simulations Investigation of transport across vapor-liquid interfaces by molecular dynamics simulation Linking Experiments and Molecular Simulations: A Way to Accurate Dew-Point Densities Long-ranged stress correlations in viscoelastic liquids Modeling larger length and time scales in machine learning force fields Molecular dynamics simulations of ion permeation and gating in potassium channels

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Katalog der Deutschen Nationalbibliothek

Molekulardynamik

Analysis and extension of perturbation theories for modelling Helmholtz energies

Applications of Neural Networks in Theory and Simulation of Slow Dynamics

Atomic-Scale insights into oxygen evolution reaction on Pristine and reconstructed IrO2(110) surfaces

Atomistic Simulation of Solid- and Liquid-Phase Redox Processes in Iron–Oxygen System

Automatic, scalable and transferable training of potentials : bulk and defect phase diagrams with ab initio accuracy

Automatized Multi-Scale Force-Field Parameter Optimization of Lennard-Jones Parameters for Molecular Dynamics Simulations

Consistent modeling of electrostatic interactions in confined electrode systems : thermodynamic behavior and macroscopic properties from atomistic simulations

Construction and Application of the Endstation for Controlled Molecular Experiments in Chemical Dynamics

Controlling the Underwater Adhesion of Oil Droplets to Surfaces by Grafted Polymer Brushes: A Molecular Simulation Study

Dissecting cleavage mechanisms in tensed collagen fibrils using reactive molecular dynamics simulations

Exascale-ready molecular dynamics simulations with efficient algorithms for extreme core counts

Experimental and molecular dynamics studies on protein aggregation at compressible interfaces

From band gap engineering to molecular photochemistry: A computational study on functionalized two-dimensional materials

From finite-size thermodynamics to grand canonical molecular dynamics

From Membrane Mechanics to Immune Regulation: Molecular Simulations of Lipid-Protein Interplay

Hamiltonian Dynamics Simulation in Complex Quantum Systems

Investigating Protein–DNA Complexes with Molecular Dynamics and Communication Networks

Investigation of G protein-coupled receptor dynamics and ligand interactions through molecular dynamics simulations

Investigation of kinetics and pathways of ligand binding to [NiFe] hydrogenases using molecular dynamics simulation and machine learning models

Light-Driven Dynamics in Molecular Aggregates: Energy Transfer and Charge-Separation Processes

Methods development for site-specific investigation of biomolecular structure and dynamics with DNP-enhanced solid-state NMR

Modeling the dynamics of interfaces in porous media using hydrodynamic density functional theory

Molecular dynamics simulations of molecules under confined geometry : from binary mixture to perfluorinated polyphile ; [kumulative Dissertation]

Molecular dynamics studies of ion-neutral and surface collisions : From molecular ions in ion mobility to ESI droplets

Protein hydration shells studied by molecular dynamics simulations and small-angle scattering : Structural, thermal, and surface effects

Selective oxidation of ethylene glycol at transition metal oxide surfaces : atomistic insights from ab initio molecular dynamics simulations.

Simulating collisional dust growth in protoplanetary disks : Combining discrete element and kinetic Monte Carlo methods

Towards a Mechanistic Understanding of Kinase-Catalysed N-Phosphorylations Using Multiscale Simulations

Accurate Neural Network Potentials using Multiple Data Sources and Transfer Learning

Advancing Density-Functional Methods for Simulating Low-Dimensional Materials from First Principles

Advancing Molecularly Imprinted Polymer Nanoparticles for High-Mass Biomolecular Templates

Analysis of Transport Properties of Dusty Plasmas

Application of molecular dynamics simulations for deeper understanding of siRNA–nanoparticle formulations and their interactions in biological environments

Atomic cluster expansion for quantum-accurate atomistic simulations of carbon and metal-carbide systems

Atomic Scale Simulations for Liquid Metals and Alloys: Machine Learning Potentials and Feature Selection

Atomic-scale insights on the surface transformation of spinel oxide nanoparticles during oxygen evolution reaction

Atomic-Scale Simulation of keV Xenon Ion Irradiation-Induced Erosion in Spacecraft Electric Thruster Materials

Atomistic modeling of functionalized nanoporous metals at electric potentials

Atomistic modeling under external stimuli: from molecular systems to complex materials

Atomistische Modellierungen von martensitischen Phasenumwandlungen

AutoPas: Automated Dynamic Algorithm Selection for HPC Particle Simulations

Combining experimental and theoretical approaches to investigate structure and dynamics in soft condensed matter

Computer Simulations and Explanations in the Nanosciences : A Philosophical Study

Computer Simulations of Ion- and Solvent Effects

Constant pH Molecular Dynamics through λ-dynamics : Constant pH Molecular Dynamics through lambda-dynamics

Density-based phase-field modeling of grain boundary segregation and structural transitions

Developing a Reactive Molecular Simulation Method for Protein Mechanochemistry

Development of an efficient charge equilibration method for nonlocal neural network potentials with applications in redox chemistry

Effect of grain boundary atomic structure on shear coupled grain boundary motion in copper using atomistic simulation

Friction of adsorption films with reproducible molecular dynamics

From code to thermodynamics: a molecular simulation perspective

Impacts of topological and molecular mass polydispersity on self-assembled polymeric micelles

Improved combustion and pyrolysis reaction network exploration with reactive molecular dynamics

Improved sampling techniques for the simulation of biocatalytic reaction mechanisms

Investigation of charge and mass transport in ion-conducting solids by means of continuum and atomistic simulations

Investigation of transport across vapor-liquid interfaces by molecular dynamics simulation

Linking Experiments and Molecular Simulations: A Way to Accurate Dew-Point Densities

Long-ranged stress correlations in viscoelastic liquids

Modeling larger length and time scales in machine learning force fields

Molecular dynamics simulations of ion permeation and gating in potassium channels