Uncertainty quantification of DFT-predicted finite temperature thermodynamic properties within the Debye model
Published 2019 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
Uncertainty quantification of DFT-predicted finite temperature thermodynamic properties within the Debye model
Authors
Keywords
-
Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 151, Issue 24, Pages 244702
Publisher
AIP Publishing
Online
2019-12-23
DOI
10.1063/1.5132332
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- Uncertainty Quantification in First-Principles Predictions of Harmonic Vibrational Frequencies of Molecules and Molecular Complexes
- (2019) Holden L. Parks et al. Journal of Physical Chemistry C
- Bayesian strategies for uncertainty quantification of the thermodynamic properties of materials
- (2019) Noah H. Paulson et al. INTERNATIONAL JOURNAL OF ENGINEERING SCIENCE
- Maximal Predictability Approach for Identifying the Right Descriptors for Electrocatalytic Reactions
- (2018) Dilip Krishnamurthy et al. Journal of Physical Chemistry Letters
- Quantifying Confidence in DFT Predicted Surface Pourbaix Diagrams of Transition Metal Electrode-Electrolyte Interfaces
- (2018) Olga Vinogradova et al. LANGMUIR
- Quantifying Confidence in DFT Predicted Surface Pourbaix Diagrams and Associated Reaction Pathways for Chlorine Evolution
- (2018) Vaidish Sumaria et al. ACS Catalysis
- First-principles calculations and thermodynamic modeling of the S-Se system and implications for chalcogenide alloys
- (2017) Pin-Wen Guan et al. JOURNAL OF ALLOYS AND COMPOUNDS
- The atomic simulation environment—a Python library for working with atoms
- (2017) Ask Hjorth Larsen et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- Designing high-performance layered thermoelectric materials through orbital engineering
- (2016) Jiawei Zhang et al. Nature Communications
- Quantifying Uncertainty in Activity Volcano Relationships for Oxygen Reduction Reaction
- (2016) Siddharth Deshpande et al. ACS Catalysis
- Identifying systematic DFT errors in catalytic reactions
- (2015) Rune Christensen et al. Catalysis Science & Technology
- Thermal expansion, diffusion and melting of Li2O using a compact forcefield derived fromab initiomolecular dynamics
- (2014) Ryoji Asahi et al. MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
- Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation
- (2012) Jess Wellendorff et al. PHYSICAL REVIEW B
- Identification of Potential Photovoltaic Absorbers Based on First-Principles Spectroscopic Screening of Materials
- (2012) Liping Yu et al. PHYSICAL REVIEW LETTERS
- Computational screening of perovskite metal oxides for optimal solar light capture
- (2011) Ivano E. Castelli et al. Energy & Environmental Science
- Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method
- (2010) J Enkovaara et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- Higher-accuracy van der Waals density functional
- (2010) Kyuho Lee et al. PHYSICAL REVIEW B
- Chemical accuracy for the van der Waals density functional
- (2009) Jiří Klimeš et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- Pressure and Temperature Induced Phase Transition of ZnS from First-Principles Calculations
- (2008) Hu Cui-E et al. CHINESE PHYSICS LETTERS
- Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
- (2008) John P. Perdew et al. PHYSICAL REVIEW LETTERS
Find the ideal target journal for your manuscript
Explore over 38,000 international journals covering a vast array of academic fields.
SearchAsk a Question. Answer a Question.
Quickly pose questions to the entire community. Debate answers and get clarity on the most important issues facing researchers.
Get Started