Probabilistic performance estimators for computational chemistry methods: The empirical cumulative distribution function of absolute errors

The parameter uncertainty inflation fallacy

(2017) Pascal Pernot   JOURNAL OF CHEMICAL PHYSICS

Reliable Estimation of Prediction Uncertainty for Physicochemical Property Models

(2017) Jonny Proppe et al.   Journal of Chemical Theory and Computation

Ab Initio Computations and Active Thermochemical Tables Hand in Hand: Heats of Formation of Core Combustion Species

(2017) Stephen J. Klippenstein et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Is the Supporting Information the Venue for Reproducibility and Transparency?

(2017) Benjamin Rudshteyn et al.   Journal of Physical Chemistry C

Automatic generation of reaction energy databases from highly accurate atomization energy benchmark sets

(2017) Johannes T. Margraf et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Revised M06-L functional for improved accuracy on chemical reaction barrier heights, noncovalent interactions, and solid-state physics

(2017) Ying Wang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

To address surface reaction network complexity using scaling relations machine learning and DFT calculations

(2017) Zachary W. Ulissi et al.   Nature Communications

Uncertainty quantification for quantum chemical models of complex reaction networks

(2016) Jonny Proppe et al.   FARADAY DISCUSSIONS

Systematic Error Estimation for Chemical Reaction Energies

(2016) Gregor N. Simm et al.   Journal of Chemical Theory and Computation

Development of an exchange–correlation functional with uncertainty quantification capabilities for density functional theory

(2016) Manuel Aldegunde et al.   JOURNAL OF COMPUTATIONAL PHYSICS

Effects of correlated parameters and uncertainty in electronic-structure-based chemical kinetic modelling

(2016) Jonathan E. Sutton et al.   Nature Chemistry

Intensive Atomization Energy: Re-Thinking a Metric for Electronic Structure Theory Methods

(2016) John P. Perdew et al.   ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS

Uncertainty quantification for quantum chemical models of complex reaction networks

(2016) Jonny Proppe et al.   FARADAY DISCUSSIONS

Accurate Composite and Fragment-Based Quantum Chemical Models for Large Molecules

(2015) Krishnan Raghavachari et al.   CHEMICAL REVIEWS

Machine learning for quantum mechanics in a nutshell

(2015) Matthias Rupp   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Big Data Meets Quantum Chemistry Approximations: The Δ-Machine Learning Approach

(2015) Raghunathan Ramakrishnan et al.   Journal of Chemical Theory and Computation

Prediction Uncertainty of Density Functional Approximations for Properties of Crystals with Cubic Symmetry

(2015) Pascal Pernot et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Uncertainty quantification in thermochemistry, benchmarking electronic structure computations, and Active Thermochemical Tables

(2014) Branko Ruscic   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

mBEEF: An accurate semi-local Bayesian error estimation density functional

(2014) Jess Wellendorff et al.   JOURNAL OF CHEMICAL PHYSICS

Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics

(2014) R. Peverati et al.   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Assessing the reliability of calculated catalytic ammonia synthesis rates

(2014) A. J. Medford et al.   SCIENCE

Modeling, Informatics, and the Quest for Reproducibility

(2013) W. Patrick Walters   Journal of Chemical Information and Modeling

Non-covalent interactions and thermochemistry using XDM-corrected hybrid and range-separated hybrid density functionals

(2013) A. Otero-de-la-Roza et al.   JOURNAL OF CHEMICAL PHYSICS

W4-11: A high-confidence benchmark dataset for computational thermochemistry derived from first-principles W4 data

(2011) Amir Karton et al.   CHEMICAL PHYSICS LETTERS

Statistical approaches to forcefield calibration and prediction uncertainty in molecular simulation

(2011) Fabien Cailliez et al.   JOURNAL OF CHEMICAL PHYSICS

The Energy Computation Paradox and ab initio Protein Folding

(2011) John C. Faver et al.   PLoS One