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Density of States Partitioning Method for Calculating the Free Energy of Solids
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Vapor–liquid equilibria of mixtures containing alkanes, carbon dioxide, and nitrogen
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Multicanonical algorithms for first order phase transitions
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Exploring the Energy Landscapes of Protein Folding Simulations with Bayesian Computation
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First principles models of the interactions of methane and carbon dioxide
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Carbon Dioxide's Liquid-Vapor Coexistence Curve And Critical Properties as Predicted by a Simple Molecular Model
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Direct Gibbs Ensemble Monte Carlo Simulations for Solid−Vapor Phase Equilibria: Applications to Lennard−Jonesium and Carbon Dioxide
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Absolute Free-Energy Calculations of Liquids Using a Harmonic Reference State
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Efficient Sampling of Atomic Configurational Spaces
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Calculation of Partition Functions and Free Energies of a Binary Mixture Using the Energy Partitioning Method: Application to Carbon Dioxide and Methane
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Gibbs Ensemble Monte Carlo Simulations of Binary Mixtures of Methane, Difluoromethane, and Carbon Dioxide
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Amorphous silica-like carbon dioxide
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Six-fold coordinated carbon dioxide VI
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Molecular simulation of the binary mixture of 1–1–1–2–tetrafluoroethane and carbon dioxide
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Density-of-states Monte Carlo method for simulation of fluids
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An improved Monte Carlo method for direct calculation of the density of states
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Melting Transition and Communal Entropy for Hard Spheres
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Carbon Dioxide. The Heat Capacity and Vapor Pressure of the Solid. The Heat of Sublimation. Thermodynamic and Spectroscopic Values of the Entropy
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Melting curve and fluid equation of state of carbon dioxide at high pressure and high temperature
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Applications of Wang-Landau sampling to determine phase equilibria in complex fluids
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Additive and nonadditive models of vapor-liquid equilibrium in CO2 from first principles
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First principles predictions of thermophysical properties of refrigerant mixtures
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Rapid calculation of partition functions and free energies of fluids
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Equation of State for Solid Phase I of Carbon Dioxide Valid for Temperatures up to 800 K and Pressures up to 12 GPa
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Monte Carlo study of a phase-separating liquid mixture by umbrella sampling
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New Monte Carlo method to compute the free energy of arbitrary solids. Application to the fcc and hcp phases of hard spheres
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A New Equation of State for Carbon Dioxide Covering the Fluid Region from the Triple-Point Temperature to 1100 K at Pressures up to 800 MPa
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A simulation method for calculating the absolute entropy and free energy of fluids: Application to liquid argon and water
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High-pressure polymeric phases of carbon dioxide
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Some thermal constants of solid and liquid carbon dioxide
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Phase Transitions of the Lennard-Jones System
inferredcites →https://doi.org/10.1103/physrev.3.153openalex-snapshot
Change of Phase under Pressure. I. The Phase Diagram of Eleven Substances with Especial Reference to The Melting Curve
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Optimized Monte Carlo data analysis
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Transition Matrix Monte Carlo Reweighting and Dynamics
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Theoretical Investigation of High Pressure Phases of Carbon Dioxide
inferredcites →https://doi.org/10.1103/physrevlett.86.2050openalex-snapshot
Efficient, Multiple-Range Random Walk Algorithm to Calculate the Density of States
inferredcites →https://doi.org/10.1103/physrevlett.87.075701openalex-snapshot
New Transformations of CO2 at High Pressures and Temperatures
inferredcites →https://doi.org/10.1103/physrevlett.91.065501openalex-snapshot
High-Pressure Molecular Phases of Solid Carbon Dioxide
inferredcites →https://doi.org/10.1103/physrevlett.93.205503openalex-snapshot
Linear Carbon Dioxide in the High-Pressure High-Temperature Crystalline Phase IV
inferredcites →https://doi.org/10.1126/science.283.5407.1510openalex-snapshot
Quartzlike Carbon Dioxide: An Optically Nonlinear Extended Solid at High Pressures and Temperatures
inferredcites →https://doi.org/10.1126/science.284.5415.788openalex-snapshot
Pressure-Induced Solid Carbonates from Molecular CO 2 by Computer Simulation
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New Transformations of CO2 at High Pressures and Temperatures
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.2139/ssrn.4773676openalex-extracted
The Phase Diagram of Mercedes Benz Model of Water Using Nested Sampling Algorithm and Molecular Dynamics Simulations
inferred← citeshttps://doi.org/10.1016/j.commatsci.2023.112326openalex-snapshot
A novel Bayesian reconstruction of the configurational density of states
inferred← citeshttps://doi.org/10.1016/j.fluid.2024.114192openalex-snapshot
The phase diagram of Mercedes Benz model of water using nested sampling algorithm and molecular dynamics simulations
inferred← citeshttps://doi.org/10.1063/1.4792443openalex-snapshot
Fluid-solid equilibrium of carbon dioxide as obtained from computer simulations of several popular potential models: The role of the quadrupole
inferred← citeshttps://doi.org/10.1063/1.4812362openalex-snapshot
Free energy calculations for molecular solids using GROMACS
inferred← citeshttps://doi.org/10.1063/1.4821761openalex-snapshot
Nested sampling in the canonical ensemble: Direct calculation of the partition function from NVT trajectories
inferred← citeshttps://doi.org/10.1063/1.4933309openalex-snapshot
Nested sampling of isobaric phase space for the direct evaluation of the isothermal-isobaric partition function of atomic systems
inferred← citeshttps://doi.org/10.1063/1.4961386openalex-snapshot
Reverse energy partitioning—An efficient algorithm for computing the density of states, partition functions, and free energy of solids
inferred← citeshttps://doi.org/10.1063/5.0131028openalex-snapshot
Phase diagrams—Why they matter and how to predict them
inferred← citeshttps://doi.org/10.1080/08927022.2017.1416113openalex-snapshot
Computing free energies using nested sampling-based approaches
inferred← citeshttps://doi.org/10.1088/1361-648x/abd33bopenalex-snapshot
Efficient approaches to solutions of partition function for condensed matters
inferred← citeshttps://doi.org/10.1088/1674-1056/26/3/030501openalex-snapshot
Rapidly calculating the partition function of macroscopic systems
inferred← citeshttps://doi.org/10.1093/oso/9780198803195.001.0001openalex-snapshot
Computer Simulation of Liquids
inferred← citeshttps://doi.org/10.1093/oso/9780198803195.002.0006openalex-snapshot
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
inferred← citeshttps://doi.org/10.1093/oso/9780198803195.003.0003openalex-snapshot
Molecular dynamics
inferred← citeshttps://doi.org/10.1093/oso/9780198803195.003.0004openalex-snapshot
Monte Carlo methods
inferred← citeshttps://doi.org/10.1093/oso/9780198803195.003.0005openalex-snapshot
Some tricks of the trade
inferred← citeshttps://doi.org/10.1093/oso/9780198803195.003.0007openalex-snapshot
Parallel simulation
inferred← citeshttps://doi.org/10.1093/oso/9780198803195.003.0008openalex-snapshot
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
inferred← citeshttps://doi.org/10.1093/oso/9780198803195.005.0001openalex-snapshot
Computers and computer simulation
inferred← citeshttps://doi.org/10.1093/oso/9780198803195.005.0003openalex-snapshot
Calculation of forces and torques
inferred← citeshttps://doi.org/10.1093/oso/9780198803195.005.0004openalex-snapshot
Fourier transforms and series
inferred← citeshttps://doi.org/10.1093/oso/9780198803195.005.0006openalex-snapshot
Configurational temperature
inferred← citeshttps://doi.org/10.1103/physrevb.93.174108openalex-snapshot
Determining pressure-temperature phase diagrams of materials
inferred← citeshttps://doi.org/10.1103/physreve.89.022302openalex-snapshot
Nested sampling for materials: The case of hard spheres
inferred← citeshttps://doi.org/10.1103/physrevresearch.4.l032002openalex-snapshot
Quantum Rényi entropy by optimal thermodynamic integration paths
inferred← citeshttps://doi.org/10.1140/epjb/s10051-021-00172-1openalex-snapshot
Nested sampling for materials
inferred← citeshttps://doi.org/10.25560/24548openalex-snapshot
The Thermodynamics of Charged Defects in Ionic Crystals
inferred← citeshttps://doi.org/10.3390/e21111050openalex-snapshot
Comparison of Two Efficient Methods for Calculating Partition Functions
inferred← citeshttps://doi.org/10.3390/nano9070978openalex-snapshot
A New Model to Predict Optimum Conditions for Growth of 2D Materials on a Substrate
inferred← citeshttps://doi.org/10.48550/arxiv.1901.09205openalex-snapshot
Calculating the free energy of 2D materials on substrates
inferred← citeshttps://doi.org/10.48550/arxiv.1902.06248openalex-snapshot
Searching for the optimum conditions for silicene growth by calculations of the free energy
inferred← citeshttps://doi.org/10.70675/701196eezd03cz4671z8d45z6492afe498d7openalex-snapshot
Numerical evaluation of Rényi entropy with path integrals
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