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The Journal of Chemical Physics
|
September 17, 2017
The parameter uncertainty inflation fallacy
Pascal Pernot
The Journal of Chemical Physics
|
March 23, 2022
The long road to calibrated prediction uncertainty in computational chemistry
Pascal Pernot
The Journal of Chemical Physics
|
October 15, 2022
Prediction uncertainty validation for computational chemists
Pascal Pernot
The Journal of Chemical Physics
|
May 3, 2011
Comment on "Uncertainties in scaling factors for ab initio vibrational zero-point energies" [J. Chem. Phys. 130, 114102 (2009)] and "Calibration sets and the accuracy of vibrational scaling factors: a case study with the X3LYP hybrid functional" [J. Chem. Phys. 133, 114109 (2010)]
Pascal Pernot, Fabien Cailliez
The Journal of Chemical Physics
|
November 3, 2020
Erratum: Probabilistic performance estimators for computational chemistry methods: Systematic improvement probability and ranking probability matrix. I. Theory [J. Chem. Phys. 152, 164108 (2020)]
Pascal Pernot, Andreas Savin
The Journal of Chemical Physics
|
June 10, 2019
Erratum: "Probabilistic performance estimators for computational chemistry methods: The empirical cumulative distribution function of absolute errors" [J. Chem. Phys. 148, 241707 (2018)]
Pascal Pernot, Andreas Savin
The Journal of Chemical Physics
|
May 3, 2020
Probabilistic performance estimators for computational chemistry methods: Systematic improvement probability and ranking probability matrix. II. Applications
Pascal Pernot, Andreas Savin
The Journal of Chemical Physics
|
February 10, 2011
Statistical approaches to forcefield calibration and prediction uncertainty in molecular simulation
Fabien Cailliez, Pascal Pernot
The Journal of Physical Chemistry. A
|
April 19, 2007
Modeling of branching ratio uncertainty in chemical networks by Dirichlet distributions
Nathalie Carrasco, Pascal Pernot
The Journal of Chemical Physics
|
May 3, 2020
Probabilistic performance estimators for computational chemistry methods: Systematic improvement probability and ranking probability matrix. I. Theory
Pascal Pernot, Andreas Savin
Page
of 5
Search research articles
Search
Showing results (1-10 of 49) with videos related to
Sort By:
Page
of 5
The Journal of Chemical Physics
|
September 17, 2017
The parameter uncertainty inflation fallacy
Pascal Pernot
The Journal of Chemical Physics
|
March 23, 2022
The long road to calibrated prediction uncertainty in computational chemistry
Pascal Pernot
The Journal of Chemical Physics
|
October 15, 2022
Prediction uncertainty validation for computational chemists
Pascal Pernot
The Journal of Chemical Physics
|
May 3, 2011
Comment on "Uncertainties in scaling factors for ab initio vibrational zero-point energies" [J. Chem. Phys. 130, 114102 (2009)] and "Calibration sets and the accuracy of vibrational scaling factors: a case study with the X3LYP hybrid functional" [J. Chem. Phys. 133, 114109 (2010)]
Pascal Pernot, Fabien Cailliez
The Journal of Chemical Physics
|
November 3, 2020
Erratum: Probabilistic performance estimators for computational chemistry methods: Systematic improvement probability and ranking probability matrix. I. Theory [J. Chem. Phys. 152, 164108 (2020)]
Pascal Pernot, Andreas Savin
The Journal of Chemical Physics
|
June 10, 2019
Erratum: "Probabilistic performance estimators for computational chemistry methods: The empirical cumulative distribution function of absolute errors" [J. Chem. Phys. 148, 241707 (2018)]
Pascal Pernot, Andreas Savin
The Journal of Chemical Physics
|
May 3, 2020
Probabilistic performance estimators for computational chemistry methods: Systematic improvement probability and ranking probability matrix. II. Applications
Pascal Pernot, Andreas Savin
The Journal of Chemical Physics
|
February 10, 2011
Statistical approaches to forcefield calibration and prediction uncertainty in molecular simulation
Fabien Cailliez, Pascal Pernot
The Journal of Physical Chemistry. A
|
April 19, 2007
Modeling of branching ratio uncertainty in chemical networks by Dirichlet distributions
Nathalie Carrasco, Pascal Pernot
The Journal of Chemical Physics
|
May 3, 2020
Probabilistic performance estimators for computational chemistry methods: Systematic improvement probability and ranking probability matrix. I. Theory
Pascal Pernot, Andreas Savin
Page
of 5