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Efficient Sampling of Atomic Configurational Spaces
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Structure and Dynamics of Simple Microclusters
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Bayesian Inference and Maximum Entropy Methods in Science and Engineering
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Molecular Dynamics on Deformed Potential Energy Hypersurfaces
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Structural Transitions and Melting in LJ74-78 Lennard-Jones Clusters from Adaptive Exchange Monte Carlo Simulations
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Potential Energy and Free Energy Landscapes
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Solid−Solid Structural Transformations in Lennard-Jones Clusters: Accurate Simulations versus the Harmonic Superposition Approximation
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Global Optimization by Basin-Hopping and the Lowest Energy Structures of Lennard-Jones Clusters Containing up to 110 Atoms
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Highly compressed ammonia forms an ionic crystal
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Minima hopping: An efficient search method for the global minimum of the potential energy surface of complex molecular systems
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Equilibrium thermodynamics from basin-sampling
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Structural transitions in the 309-atom magic number Lennard-Jones cluster
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Smart resolution replica exchange: An efficient algorithm for exploring complex energy landscapes
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Applications of Wang-Landau sampling to determine phase equilibria in complex fluids
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Structure and binding of Lennard-Jones clusters: 13≤ N ≤147
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Reducing quasi-ergodic behavior in Monte Carlo simulations by J-walking: Applications to atomic clusters
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The topology of multidimensional potential energy surfaces: Theory and application to peptide structure and kinetics
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Thermodynamics and the global optimization of Lennard-Jones clusters
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The double-funnel energy landscape of the 38-atom Lennard-Jones cluster
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Dynamics on statistical samples of potential energy surfaces
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Evolution of the potential energy surface with size for Lennard-Jones clusters
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Estimating the Integrated Likelihood via Posterior Simulation Using the Harmonic Mean Identity
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Crystals of binary Lennard-Jones solids
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A periodic genetic algorithm with real-space representation for crystal structure and polymorph prediction
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Size-temperature phase diagram for small Lennard-Jones clusters
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Accuracy and convergence of the Wang-Landau sampling algorithm
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Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons
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Diffusion without Vacancies or Interstitials: A New Concerted Exchange Mechanism
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Replica Monte Carlo Simulation of Spin-Glasses
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Optimized Monte Carlo data analysis
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Radiative recombination between free electrons and bare carbon ions
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Diffusion path for an Al adatom on Al(001)
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Single-Parent Evolution Algorithm and the Optimization of Si Clusters
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Efficient, Multiple-Range Random Walk Algorithm to Calculate the Density of States
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A Fourfold Coordinated Point Defect in Silicon
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Fast Calculation of the Density of States of a Fluid by Monte Carlo Simulations
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Reconstructing the Density of States by History-Dependent Metadynamics
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High-Pressure Phases of Silane
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A dense non-crystallographic packing of equal spheres
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Information Theory, Inference, and Learning Algorithms
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Multimodal nested sampling: an efficient and robust alternative to Markov Chain Monte Carlo methods for astronomical data analyses
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Approximate Bayesian Inference with the Weighted Likelihood Bootstrap
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Pressure-Induced Solid Carbonates from Molecular CO 2 by Computer Simulation
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Exchange Monte Carlo Method and Application to Spin Glass Simulations
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Information theory, inference, and learning algorithms
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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The phase diagram of Mercedes Benz model of water using nested sampling algorithm and molecular dynamics simulations
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Bayesian inference of the spatial distributions of material properties
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Four Generations of High-Dimensional Neural Network Potentials
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100 Years of the Lennard-Jones Potential
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FreeBird.jl: An Extensible Toolbox for Simulating Interfacial Phase Equilibria
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Recognizing Local and Global Structural Motifs at the Atomic Scale
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Direct Computation of the Quantum Partition Function by Path-Integral Nested Sampling
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Adaptively Accelerating Reactive Molecular Dynamics Using Boxed Molecular Dynamics in Energy Space
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Parallel Multistream Training of High-Dimensional Neural Network Potentials
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Embrace the Mess: Theory for Disordered Surfaces of Working Catalysts
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Predicting and Interpreting Protein Developability Via Transfer of Convolutional Sequence Representation
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Density of States Partitioning Method for Calculating the Free Energy of Solids
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Structure-resolved free energy estimation of the 38-atom Lennard Jones cluster via population annealing
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Nested sampling cross-checks using order statistics
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aeons : approximating the end of nested sampling
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Kalman tracking and parameter estimation of continuous gravitational waves with a pulsar timing array
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State-space analysis of a continuous gravitational wave source with a pulsar timing array: inclusion of the pulsar terms
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Computer Simulation of Liquids
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From the Preface to the First Edition
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List of Greek Symbols
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List of Roman Symbols
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Statistical mechanics
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Molecular dynamics
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Monte Carlo methods
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Some tricks of the trade
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Parallel simulation
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How to analyse the results
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Advanced Monte Carlo methods
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Rare event simulation
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Nonequilibrium molecular dynamics
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Quantum simulations
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Inhomogeneous fluids
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Computers and computer simulation
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Calculation of forces and torques
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Fourier transforms and series
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Configurational temperature
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Accurate melting point prediction through autonomous physics-informed learning
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On representing chemical environments
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Determining pressure-temperature phase diagrams of materials
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Resonances in reflective Hamiltonian Monte Carlo
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Perturbation method to calculate the density of states
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Sigma method for the microcanonical entropy or density of states
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Nested sampling for materials: The case of hard spheres
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Extending the parQ transition matrix method to grand canonical ensembles
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Constant-pressure nested sampling with atomistic dynamics
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Nested Transition Path Sampling
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Multithermal-Multibaric Molecular Simulations from a Variational Principle
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Insight into Liquid Polymorphism from the Complex Phase Behavior of a Simple Model
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Grand canonical approach to modeling hydrogen trapping at vacancies in α−Fe
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Neural-network force field backed nested sampling: Study of the silicon p−T phase diagram
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Unified Approach to Enhanced Sampling
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Superposition Enhanced Nested Sampling
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Nested sampling for materials
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Bayesian Model Comparison and Parameter Inference in Systems Biology Using Nested Sampling
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Select Applications of Bayesian Data Analysis and Machine Learning to Flow Problems
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Superposition Enhanced Nested Sampling
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DNest4: Diffusive Nested Sampling in C++ and Python
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BraWl: Simulating the thermodynamics and phase stability of multicomponent alloys using conventional and enhanced sampling techniques
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The Thermodynamics of Charged Defects in Ionic Crystals
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First-Principles Atomistic Thermodynamics and Configurational Entropy
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Computing Entropies with Nested Sampling
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Comparison of Two Efficient Methods for Calculating Partition Functions
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Mean Shift Cluster Recognition Method Implementation in the Nested Sampling Algorithm
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Assessing Search and Unsupervised Clustering Algorithms in Nested Sampling
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A New Model to Predict Optimum Conditions for Growth of 2D Materials on a Substrate
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Nested Sampling of Materials’ Potential Energy Surfaces: Case Study of Zirconium
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Nested Sampling for Exploring Lennard-Jones Clusters
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A Performance Comparison of Density-of-States Methods
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Calculating the free energy of 2D materials on substrates
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Improving Monte Carlo simulations in high energy physics using machine learning techniques
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Neural Network Potential Simulations of Copper Supported on Zinc Oxide Surfaces
inferred← citeshttps://doi.org/10.7498/aps.74.20250097openalex-snapshot
Kinetic simulation of phase diagram and phase transitions in NiCoCr multi-principal element alloy at high temperature and high pressure
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