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Synonyms were used for: molecular dynamics
Search without synonyms: keywords:("molecular dynamics")
Used synonyms:
- md simulation
- molekularbewegung
- molekulardynamik
- molekulardynamikmethode
- molekulardynamische berechnung
- molekulardynamische computersimulation
- molekulardynamische simulation
- molekulare dynamik
- molekulbewegung
- molekuldynamik
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3D-QSAR predictions for α-cyclodextrin binding constants using quantum mechanically based descriptors
Elsevier | 2016|Keywords: molecular dynamics simulation -
86 PFLOPS Deep Potential Molecular Dynamics simulation of 100 million atoms with ab initio accuracy
Elsevier | 2020|Keywords: Molecular dynamics -
Ab-initio calculations and molecular dynamics simulations of In, Ag, and Cu replacing Zn in sphalerite: Implications for critical metal mineralization
Elsevier | 2023|Keywords: Molecular dynamics simulations -
Ab-Initio Molecular Dynamics investigation of gas adsorption on α-quartz (001) for CO2 enhanced natural gas recovery
Elsevier | 2021|Keywords: Ab-initio molecular dynamics -
Ab Initio Molecular Dynamics Simulation of Divalent Metal Cation Incorporation in Calcite: Implications for Interpreting X‑ray Absorption Spectroscopy Data
American Chemical Society | 2019|Keywords: ab initio molecular dynamics -
Ab initio molecular dynamics simulation of Nd3+ incorporation in calcite
Elsevier | 2019|Keywords: Ab initio molecular dynamics -
Ab initio molecular dynamics simulation of redox reactions in solution
Elsevier | 2005|Keywords: Ab initio molecular dynamics -
Ab initio molecular dynamics study of elasticity of akimotoite MgSiO3 at mantle conditions
Elsevier | 2008|Keywords: Molecular dynamics -
ab initio study of Mn-based systems for oxidative degradation
Elsevier | 2021|Keywords: ab initio molecular dynamics -
Ab Initio Thermoelasticity of Liquid Iron-Nickel-Light Element Alloys
Free accessDOAJ | 2020|Keywords: ab initio molecular dynamics -
Accelerated molecular dynamics force evaluation on graphics processing units for thermal conductivity calculations
Elsevier | 2013|Keywords: Molecular dynamics simulation -
Accelerating molecular dynamics simulations using Graphics Processing Units with CUDA
Elsevier | 2008|Keywords: Molecular dynamics -
Accurate and efficient methods for modeling colloidal mixtures in an explicit solvent using molecular dynamics
Elsevier | 2008|Keywords: Molecular dynamics -
A comment on the flexibility of framework in molecular dynamics simulations of zeolites
Elsevier | 2009|Keywords: Molecular dynamics -
A comprehensive molecular dynamics simulation study of hydrous magmatic liquids
Elsevier | 2019|Keywords: Classical molecular dynamics simulations -
A concurrent multi-scale technique in modeling heterogeneous FCC nano-crystalline structures
Elsevier | 2014|Keywords: Molecular dynamics -
A DAFT DL_POLY1URL: http://www.ccp5.ac.uk/DL_POLY. distributed memory adaptation of the Smoothed Particle Mesh Ewald method
Elsevier | 2006|Keywords: Molecular dynamics -
Adaptive dynamic load-balancing with irregular domain decomposition for particle simulations
Elsevier | 2015|Keywords: Molecular dynamics -
A discrete model of a two-particle contact applied to cohesive granular materials
Springer Verlag | 2003|Keywords: Molecular dynamics models -
Adsorption and diffusion of alkanes in CuBTC crystals investigated using infra-red microscopy and molecular simulations
Elsevier | 2008|Keywords: Molecular dynamics -
Adsorption and diffusion of light alkanes on nanoporous faujasite catalysts investigated by molecular dynamics simulations
Elsevier | 2006|Keywords: Molecular dynamics -
Adsorption behavior of long-chain perfluoroalkyl substances on hydrophobic surface: A combined molecular characterization and simulation study
Elsevier | 2023|Keywords: Molecular dynamics (MD) simulation -
Adsorption Behavior of Methyl Laurate and Dodecane on the Sub-Bituminous Coal Surface: Molecular Dynamics Simulation and Experimental Study
Free accessDOAJ | 2019|Keywords: molecular dynamics -
Adsorption Behaviors of Straight-Chain Alkanes on a Molybdenite [001]/[100] Surface: A Molecular Dynamics Study
Free accessDOAJ | 2021|Keywords: molecular dynamics -
Adsorption of ammonium ions onto the external surface of smectite: Effects of layer charge, concentration, anion and comparison with interlayer adsorption
Elsevier | 2022|Keywords: Molecular dynamics simulation -
Adsorption of gluconate and uranyl on C-S-H phases: Combination of wet chemistry experiments and molecular dynamics simulations for the binary systems
Elsevier | 2017|Keywords: Molecular dynamics -
Adsorption of Pharmaceuticals onto Smectite Clay Minerals: A Combined Experimental and Theoretical Study
Free accessDOAJ | 2021|Keywords: molecular dynamics -
Adsorption of tetracyclines onto polyethylene microplastics: A combined study of experiment and molecular dynamics simulation
Elsevier | 2020|Keywords: Molecular dynamics (MD) simulation -
Adsorption of three pesticides on polyethylene microplastics in aqueous solutions: Kinetics, isotherms, thermodynamics, and molecular dynamics simulation
Elsevier | 2020|Keywords: Molecular dynamics simulation -
Adsorption process of polar and nonpolar compounds in a nanopore model of humic substances
Wiley | 2020|Keywords: constrained molecular dynamics -
Adsorption properties and mechanism of montmorillonite modified by two Gemini surfactants with different chain lengths for three benzotriazole emerging contaminants: Experimental and theoretical study
Elsevier | 2021|Keywords: Molecular dynamics simulation -
A fast multilevel algorithm for contact detection of arbitrarily polydisperse objects
Elsevier | 2011|Keywords: Molecular dynamics -
A flexible algorithm for calculating pair interactions on SIMD architectures
Elsevier | 2013|Keywords: Molecular dynamics -
A force field study of diacetylene molecule by kinetic constant method
Springer Verlag | 1979|Keywords: Molecular dynamics -
A framework for stochastic simulations and visualization of biological electron-transfer dynamics
Elsevier | 2015|Keywords: Molecular dynamics simulation -
A fusion-crystalization mechanism for nucleation of misfit dislocations in FCC epitaxial films
Elsevier | 2005|Keywords: A1. Molecular dynamics -
A general purpose parallel molecular dynamics simulation program
Elsevier | 2005|Keywords: Molecular dynamics simulation -
Aggregation and construction mechanisms of microbial extracellular polymeric substances with the presence of different multivalent cations: Molecular dynamic simulation and experimental verification
Elsevier | 2023|Keywords: Molecular dynamics simulations -
A hierarchical hyperelastic-based approach for multi-scale analysis of defective nano-materials
Elsevier | 2019|Keywords: Molecular dynamics -
A highly-efficient technique for evaluating bond-orientational order parameters
Elsevier | 2015|Keywords: Molecular dynamics -
A hybrid algorithm for parallel molecular dynamics simulations
Elsevier | 2017|Keywords: Molecular dynamics -
A hybrid method for integrated atomistic-continuum simulation of ultrashort-pulsed laser interaction with semiconductors
Elsevier | 2011|Keywords: Molecular dynamics -
A hybrid parallel architecture for electrostatic interactions in the simulation of dissipative particle dynamics
Elsevier | 2017|Keywords: Molecular dynamics -
A hydrophobicity study on wavy and orthogonal textured surfaces
Elsevier | 2016|Keywords: Molecular dynamics -
A LAMMPS implementation of volume–temperature replica exchange molecular dynamics
Elsevier | 2014|Keywords: Molecular dynamics -
Aldol condensation reaction in hierarchical ZSM-5 zeolite: A molecular dynamics simulation
Elsevier | 2022|Keywords: Molecular dynamics -
Algorithm optimization in molecular dynamics simulation
Elsevier | 2007|Keywords: Molecular dynamics -
Alkali Halide and MIBC Interaction at Typical Flotation Interfaces in Saline Water as Determined by Molecular Dynamics Simulations
Free accessDOAJ | 2023|Keywords: molecular dynamics -
Alteration of graphene based slit pores and the effect on hydrogen molecular adsorption: A simulation study
Elsevier | 2014|Keywords: Molecular Dynamics
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