Indium–Organic Framework with soc Topology as a Versatile Catalyst for Highly Efficient One-Pot Strecker Synthesis of α-aminonitriles
An In (III) based metal–organic framework (MOF), In-pbpta, with soc topology was
constructed from the trigonal prismatic [In3 (μ3-O)(H2O) 3 (O2C−) 6] secondary building unit …
constructed from the trigonal prismatic [In3 (μ3-O)(H2O) 3 (O2C−) 6] secondary building unit …
Models and algorithms for the next generation of glass transition studies
A Ninarello, L Berthier, D Coslovich - Physical Review X, 2017 - APS
Successful computer studies of glass-forming materials need to overcome both the natural
tendency to structural ordering and the dramatic increase of relaxation times at low …
tendency to structural ordering and the dramatic increase of relaxation times at low …
[HTML][HTML] Event-chain Monte Carlo: Foundations, applications, and prospects
W Krauth - Frontiers in Physics, 2021 - frontiersin.org
This review treats the mathematical and algorithmic foundations of non-reversible Markov
chains in the context of event-chain Monte Carlo (ECMC), a continuous-time lifted Markov …
chains in the context of event-chain Monte Carlo (ECMC), a continuous-time lifted Markov …
How to design an icosahedral quasicrystal through directional bonding
Icosahedral quasicrystals (IQCs) are materials that exhibit long-range order but lack
periodicity in any direction. Although IQCs were the first reported quasicrystals, they have …
periodicity in any direction. Although IQCs were the first reported quasicrystals, they have …
Simple data and workflow management with the signac framework
Researchers in the fields of materials science, chemistry, and computational physics are
regularly posed with the challenge of managing large and heterogeneous data spaces. The …
regularly posed with the challenge of managing large and heterogeneous data spaces. The …
Colloidal hard spheres: Triumphs, challenges and mysteries
The simplicity of hard spheres as a model system is deceptive. Although the particles
interact solely through volume exclusion, that nevertheless suffices for a wealth of static and …
interact solely through volume exclusion, that nevertheless suffices for a wealth of static and …
Scalable Metropolis Monte Carlo for simulation of hard shapes
We design and implement a scalable hard particle Monte Carlo simulation toolkit (HPMC),
and release it open source as part of HOOMD-blue. HPMC runs in parallel on many CPUs …
and release it open source as part of HOOMD-blue. HPMC runs in parallel on many CPUs …
Efficient swap algorithms for molecular dynamics simulations of equilibrium supercooled liquids
L Berthier, E Flenner, CJ Fullerton… - Journal of Statistical …, 2019 - iopscience.iop.org
It was recently demonstrated that a simple Monte Carlo (MC) algorithm involving the swap of
particle pairs dramatically accelerates the equilibrium sampling of simulated supercooled …
particle pairs dramatically accelerates the equilibrium sampling of simulated supercooled …
Hard-disk pressure computations—a historic perspective
We discuss pressure computations for the hard-disk model performed since 1953 and
compare them to the results that we obtain with a powerful event-chain Monte Carlo and a …
compare them to the results that we obtain with a powerful event-chain Monte Carlo and a …
[HTML][HTML] GOMC: GPU Optimized Monte Carlo for the simulation of phase equilibria and physical properties of complex fluids
Y Nejahi, MS Barhaghi, J Mick, B Jackman… - SoftwareX, 2019 - Elsevier
Abstract GPU Optimized Monte Carlo (GOMC) is open-source software for simulating
molecular systems using the Metropolis Monte Carlo algorithm. It supports simulations in a …
molecular systems using the Metropolis Monte Carlo algorithm. It supports simulations in a …