ReviewFrontiers in chemistry2020
First-Principles Atomistic Thermodynamics and Configurational Entropy.
Review in Frontiers in chemistry, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 10 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
10 citing papers in PubMed.
- Compositional Complexity in High-Entropy Oxides Optimizes Colloidal Stability and Pool Boiling Heat Transfer.Precision chemistry · 2026Article
- Ensemble Effects on Hydroxide Bond Dissociation Free Energies in Polyoxovanadate Clusters.The journal of physical chemistry. A · 2026Article
- Vacancy enhanced Li, Na, and K clustering on graphene.Sustainable energy & fuels · 2025Article
- Exploration of Free Energy Surface of the AuMolecules (Basel, Switzerland) · 2024Article
- Cation Dynamics as Structure Explorer in Hybrid Perovskites-The Case of MAPbICrystal growth & design · 2024Article
- Study on the physical and chemical properties of lead passivating agent in soil.Scientific reports · 2023Article
- Vacancy driven surface disorder catalyzes anisotropic evaporation of ZnO (0001) polar surface.Nature communications · 2022Article
- Vibrational Entropy of Crystalline Solids from Covariance of Atomic Displacements.Entropy (Basel, Switzerland) · 2022Article
- Relative Populations and IR Spectra of CuFrontiers in chemistry · 2022Article
- Theoretical Prediction of Structures, Vibrational Circular Dichroism, and Infrared Spectra of Chiral BeMolecules (Basel, Switzerland) · 2021Article
Corrections and comments
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Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
In most applications, functional materials operate at finite temperatures and are in contact with a reservoir of atoms or molecules (gas, liquid, or solid). In order to understand the properties of materials at realistic conditions, statistical effects associated with configurational sampling and particle exchange at finite temperatures must consequently be taken into account. In this contribution, we discuss the main concepts behind equilibrium statistical mechanics. We demonstrate how these concepts can be used to predict the behavior of materials at realistic temperatures and pressures within the framework of atomistic thermodynamics. We also introduce and discuss methods for calculating phase diagrams of bulk materials and surfaces as well as point defect concentrations. In particular, we describe approaches for calculating the configurational density of states, which requires the evaluation of the energies of a large number of configurations. The cluster expansion method is therefore also discussed as a numerically efficient approach for evaluating these energies.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.