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Phase changes in 38-atom Lennard-Jones clusters. II. A parallel tempering study of equilibrium and dynamic properties in the molecular dynamics and microcanonical …
We study the 38-atom Lennard-Jones cluster with parallel tempering Monte Carlo methods
in the microcanonical and molecular dynamics ensembles. A new Monte Carlo algorithm is …
in the microcanonical and molecular dynamics ensembles. A new Monte Carlo algorithm is …
Calculating free energies using a scaled-force molecular dynamics algorithm
We propose and test a family of methods to calculate the free energy along a generalized
coordinate,, based on computing the force acting on this coordinate. First, we derive a …
coordinate,, based on computing the force acting on this coordinate. First, we derive a …
A review of GEMC method and its improved algorithms
L Zhang, Y Yang, K Yin, Y Liu - Acta Geochimica, 2023 - Springer
Abstract Gibbs Ensemble Monte Carlo (GEMC) is a molecular simulation method commonly
used for simulating phase equilibrium. This method has been proposed since 1987 and …
used for simulating phase equilibrium. This method has been proposed since 1987 and …
Magic number behavior for heat capacities of medium-sized classical Lennard-Jones clusters
DD Frantz - The Journal of Chemical Physics, 2001 - pubs.aip.org
Monte Carlo methods were used to calculate heat capacities as functions of temperature for
classical atomic clusters of aggregate sizes 25⩽ N⩽ 60 that were bound by pairwise …
classical atomic clusters of aggregate sizes 25⩽ N⩽ 60 that were bound by pairwise …
Computational techniques and strategies for Monte Carlo thermodynamic calculations, with applications to nanoclusters
Chapter 1 is a tutorial covering Monte Carlo techniques used by chemists. Introduced first
are tutorials on random number generation, the Metropolis Monte Carlo method, estimation …
are tutorials on random number generation, the Metropolis Monte Carlo method, estimation …
Stochastic potential switching algorithm for Monte Carlo simulations of complex systems
This paper describes a new Monte Carlo method based on a novel stochastic potential
switching algorithm. This algorithm enables the equilibrium properties of a system with …
switching algorithm. This algorithm enables the equilibrium properties of a system with …
Parallel Random Tunneling Algorithm for Structural Optimization of Lennard-Jones Clusters up to N = 330
X Shao, H Jiang, W Cai - Journal of chemical information and …, 2004 - ACS Publications
A random tunneling algorithm (RTA) is derived from the terminal repeller unconstrained
subenergy tunneling (TRUST) algorithm, and the parallelization of the RTA is implemented …
subenergy tunneling (TRUST) algorithm, and the parallelization of the RTA is implemented …
A unified methodological framework for the simulation of nonisothermal ensembles
A general framework is developed for the simulation of nonisothermal statistical-mechanical
ensembles. This framework is intended to synthesize the formulation of advanced Monte …
ensembles. This framework is intended to synthesize the formulation of advanced Monte …
On the use of a weak-coupling thermostat in replica-exchange molecular dynamics simulations
In a molecular dynamics (MD) simulation, various thermostat algorithms, including Langevin
dynamics (LD), Nosé-Hoover (NH), and weak-coupling (WC) thermostats, can be used to …
dynamics (LD), Nosé-Hoover (NH), and weak-coupling (WC) thermostats, can be used to …
A rare event sampling method for diffusion Monte Carlo using smart darting
We identify a set of multidimensional potential energy surfaces sufficiently complex to cause
both the classical parallel tempering and the guided or unguided diffusion Monte Carlo …
both the classical parallel tempering and the guided or unguided diffusion Monte Carlo …