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Journal of the American Chemical Society, ISSN 0002-7863, 03/2017, Volume 139, Issue 10, pp. 3570 - 3590
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 2015, Volume 36, Issue 13, pp. 996 - 1007
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 05/2010, Volume 132, Issue 17, pp. 174704 - 174704-10
We report our study of a silica-water interface using reactive molecular dynamics. This first-of-its-kind simulation achieves length and time scales required... 
CHARGE EQUILIBRATION | interface structure | DIPOLE-MOMENT | polarisation | surface diffusion | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | association | VITREOUS SILICA | water | NANOPARTICLES | chemical equilibrium | SPECTROSCOPY | silicon compounds | dissociation | AMORPHOUS SILICA | chemical exchanges | LIQUID WATER | SURFACE | dangling bonds | molecular dynamics method | FORCE-FIELD | DIFFUSION
Journal Article
2012, 1. Aufl., Springer series in materials science, ISBN 3642286186, Volume 163., xv, 173
Materials sciences relate the macroscopic properties of materials to their microscopic structure and postulate the need for holistic multiscale research. The... 
Computer simulation | Lattice dynamics | Shape memory alloys
Book
The Journal of Chemical Physics, ISSN 0021-9606, 07/2019, Volume 151, Issue 4, pp. 44704 - 044704
A nonequilibrium method is developed to sample evaporation of a liquid across a planar interface in a stationary scenario by molecular dynamics. The method... 
VAPOR | INTERFACE | COEFFICIENT | FLUID | LIQUID | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | CONDENSATION | KINETIC BOUNDARY-CONDITION | Algorithms | Computer simulation | Particle interactions | Migration | Molecular dynamics | Evaporation | Velocity distribution | Velocity | Distribution functions | Index Medicus
Journal Article
Computer Physics Communications, ISSN 0010-4655, 10/2019, Volume 243, Issue C, pp. 12 - 24
In traditional molecular dynamics (MD) simulations, atoms and coarse-grained particles are modeled as point masses interacting via isotropic potentials. For... 
LAMMPS | Molecular dynamics | Discrete element models | Rigid body dynamics | Parallel algorithms | Aspherical models | CONTACT | SPHERE | ALGORITHM | PHYSICS, MATHEMATICAL | DEM | DISCRETE ELEMENT METHOD | COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS | FLUID | FORCES | Models | Algorithms | Anisotropy | Analysis
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 10/2015, Volume 11, Issue 10, pp. 5002 - 5011
Journal Article
Journal of Physical Chemistry B, ISSN 1520-6106, 03/2015, Volume 119, Issue 11, pp. 4275 - 4283
Molecular dynamics simulations are used to investigate the dissolution of NaCl nanocrystals (containing similar to 2400 ions) in water. We focus on systems... 
PARTICLES | CRYSTAL DISSOLUTION | GROWTH | AGITATION | NACL | SURFACE | CHEMISTRY, PHYSICAL | DRUG DISSOLUTION | WATER | Crystallography, X-Ray | Temperature | Molecular Conformation | Molecular Dynamics Simulation | Sodium Chloride - chemistry | Molecular dynamics | Analysis | Index Medicus | Nanocrystals | Simulation | Crystal surfaces | Crystals | Mathematical models | Dynamical systems | Dissolution
Journal Article
Computer Physics Communications, ISSN 0010-4655, 07/2015, Volume 192, Issue C, pp. 97 - 107
We describe a highly optimized implementation of MPI domain decomposition in a GPU-enabled, general-purpose molecular dynamics code, HOOMD-blue (Anderson and... 
LAMMPS | Strong scaling | Multi-GPU | Molecular dynamics | MPI/CUDA | Weak scaling | Domain decomposition | RDMA | MPI | ALGORITHMS | PHYSICS, MATHEMATICAL | COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS | CLUSTERS | EFFICIENT | Polymers | Algorithms | Equivalence | Computer simulation | Mathematical analysis | Dissipation | Bonding | Optimization | Computer programs | Physics - Computational Physics
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 07/2011, Volume 32, Issue 10, pp. 2319 - 2327
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 02/2012, Volume 134, Issue 8, pp. 3787 - 3791
Journal Article
Journal of Physical Chemistry Letters, ISSN 1948-7185, 03/2015, Volume 6, Issue 5, pp. 913 - 917
Energetic materials, such as explosives, propellants, and pyrotechnics, are widely used in civilian and military applications. Nanoscale explosives represent a... 
ReaxFF | explosive | reaction | molecular dynamics | fullerene | REAXFF | ENERGETIC MATERIALS | FULLERENE | MATERIALS SCIENCE, MULTIDISCIPLINARY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | GRAPHENE | DECOMPOSITION | NANOMATERIALS | CHEMISTRY, PHYSICAL | FORCE-FIELD | NANOSCIENCE & NANOTECHNOLOGY | INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Journal Article
Journal Article