Integrating MD simulations, physically derived scattering models, Bayesian model selection and polarisation analysis allows QENS to resolve anisotropic rotational diffusion in liquid benzene with stronger anisotropy than prior models indicated.
and Klein, Michael L
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Layered ordering of Br and I anions in CsPbBrxI3-x perovskites induces strongly anisotropic defect diffusion, with ready migration along layers and strongly suppressed diffusion across layers due to strain, octahedral tilting, and local bonding preferences.
Systematic benchmarking finds Grønbech-Jensen-Farago Langevin thermostat most consistent for temperature and energy sampling in binary LJ glass simulations, at roughly double the cost and with friction-dependent diffusion.
citing papers explorer
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Lost in Translation: Simulation-Informed Bayesian Inference Improves Understanding of Molecular Motion From Neutron Scattering
Integrating MD simulations, physically derived scattering models, Bayesian model selection and polarisation analysis allows QENS to resolve anisotropic rotational diffusion in liquid benzene with stronger anisotropy than prior models indicated.
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Anisotropic Defect Diffusion in Layered CsPbBr$_\mathrm{x}$I$_\mathrm{3-x}$ Perovskites
Layered ordering of Br and I anions in CsPbBrxI3-x perovskites induces strongly anisotropic defect diffusion, with ready migration along layers and strongly suppressed diffusion across layers due to strain, octahedral tilting, and local bonding preferences.
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Benchmarking thermostat algorithms in molecular dynamics simulations of a binary Lennard-Jones glass-former model
Systematic benchmarking finds Grønbech-Jensen-Farago Langevin thermostat most consistent for temperature and energy sampling in binary LJ glass simulations, at roughly double the cost and with friction-dependent diffusion.