List of works - Pascal Pernot

A KInetic Database for Astrochemistry (KIDA)

scholarly article

Calibration of forcefields for molecular simulation: sequential design of computer experiments for building cost-efficient kriging metamodels.

scientific article published on 25 October 2013

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.

scientific article published on April 28, 2011

Critical review of N, n^+^, N^+^_2_, n^++^, and N^++^_2_ main production processes and reactions of relevance to titan's atmosphere

scholarly article

Determination of the absolute photoionization cross sections of CH3 and I produced from a pyrolysis source, by combined synchrotron and vacuum ultraviolet laser studies

scientific article

Direct observation of the oxidation of DNA bases by phosphate radicals formed under radiation: a model of the backbone-to-base hole transfer

scientific article published on 01 May 2018

Distance dependence of the reaction rate for the reduction of metal cations by solvated electrons: a picosecond pulse radiolysis study

scientific article published on 22 October 2010

Effect of the solvation state of electron in dissociative electron attachment reaction in aqueous solutions

scientific article

Electron-induced growth mechanism of conducting polymers: a coupled experimental and computational investigation.

scientific article published on 15 April 2015

Energetics of Photoinduced Charge Migration within the Tryptophan Tetrad of an Animal (6-4) Photolyase

scientific article

Erratum: "Probabilistic performance estimators for computational chemistry methods: The empirical cumulative distribution function of absolute errors" [J. Chem. Phys. 148, 241707 (2018)]

scientific article published on 01 June 2019

Erratum: Probabilistic performance estimators for computational chemistry methods: Systematic improvement probability and ranking probability matrix. I. Theory [J. Chem. Phys. 152, 164108 (2020)]

scientific article published on 01 October 2020

Ex vivo fluorescence imaging of normal and malignant urothelial cells to enhance early diagnosis

scientific article published on 01 September 2007

How Measurements of Rate Coefficients at Low Temperature Increase the Predictivity of Photochemical Models of Titan’s Atmosphere†

article

Identification of Transient Radical Anions (LiClO4)(n)(-) (n = 1-3) in THF Solutions: Experimental and Theoretical Investigation on Electron Localization in Oligomers

scientific article published on 7 January 2016

Ions in the Thermosphere of Exoplanets: Observable Constraints Revealed by Innovative Laboratory Experiments

scholarly article

Knowledge-based probabilistic representations of branching ratios in chemical networks

Knowledge-based probabilistic representations of branching ratios in chemical networks: the case of dissociative recombinations

scientific article published on October 2010

Laboratory studies of molecular growth in the Titan ionosphere

scientific article published on 01 October 2009

Mechanism of (SCN)2·- Formation and Decay in Neutral and Basic KSCN Solution under Irradiation from a Pico- to Microsecond Range

scientific article published on 24 July 2019

Mechanism of C-O activation in dimethoxyethane cationic iron complexes

scientific article published on 01 August 2006

Modeling of Branching Ratio Uncertainty in Chemical Networks by Dirichlet Distributions

scientific article published on 17 April 2007

Molecular Isomer Identification of Titan's Tholins Organic Aerosols by Photoelectron/Photoion Coincidence Spectroscopy Coupled to VUV Synchrotron Radiation

scientific article published on 29 July 2016

Nitrogen incorporation in Titan's tholins inferred by high resolution orbitrap mass spectrometry and gas chromatography–mass spectrometry

scholarly article

Observation and Simulation of Transient Anion Oligomers (LiClO4)n- (n = 1-4) in Diethyl Carbonate LiClO4 Solutions.

scientific article published on 15 July 2017

Oxidation of bromide ions by hydroxyl radicals: spectral characterization of the intermediate BrOH•-

scientific article published on 28 January 2013

Oxygen Anion (O- ) and Hydroxide Anion (HO- ) Reactivity with a Series of old and new Refrigerants

scientific article published on 21 December 2017

Photochemical modeling of Titan atmosphere at the "10 percent uncertainty horizon".

scientific article published in January 2010

Picosecond Pulse Radiolysis Study on the Radiation-Induced Reactions in Neat Tributyl Phosphate

scientific article published on 03 July 2018

Picosecond pulse radiolysis study of highly concentrated nitric acid solutions: formation mechanism of NO3• radical

scientific article published on 27 June 2012

Picosecond pulse radiolysis study on the distance dependent reaction of the solvated electron with organic molecules in ethylene glycol

scientific article published on 29 November 2012

Prediction uncertainty of density functional approximations for properties of crystals with cubic symmetry

scientific article published on 10 February 2015

Probabilistic performance estimators for computational chemistry methods: Systematic improvement probability and ranking probability matrix. I. Theory

scientific article published on 01 April 2020

Probabilistic performance estimators for computational chemistry methods: Systematic improvement probability and ranking probability matrix. II. Applications

scientific article published on 01 April 2020

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

scientific article published on 01 June 2018

Probabilistic representations of partial branching ratios: bridging the gap between experiments and chemical models

Production of neutral species in Titan’s ionosphere through dissociative recombination of ions

Quantitative measures of corneal transparency, derived from objective analysis of depth-resolved corneal images, demonstrated with full-field optical coherence tomographic microscopy

scientific article published on 28 August 2019

Reactivity of the Strongest Oxidizing Species in Aqueous Solutions: The Short-Lived Radical Cation H2O(•.).

scientific article published on 23 December 2013

Reduction of earth alkaline metal salts in THF solution studied by picosecond pulse radiolysis.

scientific article published on 10 December 2013

Solvation dynamics of electron produced by two-photon ionization of liquid polyols. II. Propanediols.

scientific article

Solvation dynamics of electron produced by two-photon ionization of liquid polyols. III. Glycerol.

scientific article published on 12 February 2008

Solvation dynamics of the electron produced by two-photon ionization of liquid polyols. 1. Ethylene glycol.

scientific article

Statistical analysis of ion mobility spectrometry. II. Adaptively biased methods and shape correlations.

scientific article

Statistical approaches to forcefield calibration and prediction uncertainty in molecular simulation.

scientific article published in February 2011

Superoxide radical anions protect enkephalin from oxidation if the amine group is blocked

scientific article published on 10 April 2007

The parameter uncertainty inflation fallacy.

scientific article published in September 2017

Tholinomics--chemical analysis of nitrogen-rich polymers

scientific article published in February 2010

Time-dependent radiolytic yield of OH• radical studied by picosecond pulse radiolysis

scientific article published on 13 October 2011

Toward a reduction of the bimolecular reaction model for titan's ionosphere

Ultrafast Electron Attachment and Hole Transfer Following Ionizing Radiation of Aqueous Uridine Monophosphate

scientific article published on 24 August 2018

Volatile products controlling Titan’s tholins production

scientific article

When does a functional correctly describe both the structure and the energy of the transition state?

scientific article published on 9 February 2017

List of works by Pascal Pernot

A KInetic Database for Astrochemistry (KIDA)

Calibration of forcefields for molecular simulation: sequential design of computer experiments for building cost-efficient kriging metamodels.

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.

Critical review of N, n^+^, N^+^_2_, n^++^, and N^++^_2_ main production processes and reactions of relevance to titan's atmosphere

Determination of the absolute photoionization cross sections of CH3 and I produced from a pyrolysis source, by combined synchrotron and vacuum ultraviolet laser studies

Direct observation of the oxidation of DNA bases by phosphate radicals formed under radiation: a model of the backbone-to-base hole transfer

Distance dependence of the reaction rate for the reduction of metal cations by solvated electrons: a picosecond pulse radiolysis study

Effect of the solvation state of electron in dissociative electron attachment reaction in aqueous solutions

Electron-induced growth mechanism of conducting polymers: a coupled experimental and computational investigation.

Energetics of Photoinduced Charge Migration within the Tryptophan Tetrad of an Animal (6-4) Photolyase

Erratum: "Probabilistic performance estimators for computational chemistry methods: The empirical cumulative distribution function of absolute errors" [J. Chem. Phys. 148, 241707 (2018)]

Erratum: Probabilistic performance estimators for computational chemistry methods: Systematic improvement probability and ranking probability matrix. I. Theory [J. Chem. Phys. 152, 164108 (2020)]

Ex vivo fluorescence imaging of normal and malignant urothelial cells to enhance early diagnosis

How Measurements of Rate Coefficients at Low Temperature Increase the Predictivity of Photochemical Models of Titan’s Atmosphere†

Identification of Transient Radical Anions (LiClO4)(n)(-) (n = 1-3) in THF Solutions: Experimental and Theoretical Investigation on Electron Localization in Oligomers

Ions in the Thermosphere of Exoplanets: Observable Constraints Revealed by Innovative Laboratory Experiments

Knowledge-based probabilistic representations of branching ratios in chemical networks

Knowledge-based probabilistic representations of branching ratios in chemical networks: the case of dissociative recombinations

Laboratory studies of molecular growth in the Titan ionosphere

Mechanism of (SCN)2·- Formation and Decay in Neutral and Basic KSCN Solution under Irradiation from a Pico- to Microsecond Range

Mechanism of C-O activation in dimethoxyethane cationic iron complexes

Modeling of Branching Ratio Uncertainty in Chemical Networks by Dirichlet Distributions

Molecular Isomer Identification of Titan's Tholins Organic Aerosols by Photoelectron/Photoion Coincidence Spectroscopy Coupled to VUV Synchrotron Radiation

Nitrogen incorporation in Titan's tholins inferred by high resolution orbitrap mass spectrometry and gas chromatography–mass spectrometry

Observation and Simulation of Transient Anion Oligomers (LiClO4)n- (n = 1-4) in Diethyl Carbonate LiClO4 Solutions.

Oxidation of bromide ions by hydroxyl radicals: spectral characterization of the intermediate BrOH•-

Oxygen Anion (O- ) and Hydroxide Anion (HO- ) Reactivity with a Series of old and new Refrigerants

Photochemical modeling of Titan atmosphere at the "10 percent uncertainty horizon".

Picosecond Pulse Radiolysis Study on the Radiation-Induced Reactions in Neat Tributyl Phosphate

Picosecond pulse radiolysis study of highly concentrated nitric acid solutions: formation mechanism of NO3• radical

Picosecond pulse radiolysis study on the distance dependent reaction of the solvated electron with organic molecules in ethylene glycol

Prediction uncertainty of density functional approximations for properties of crystals with cubic symmetry

Probabilistic performance estimators for computational chemistry methods: Systematic improvement probability and ranking probability matrix. I. Theory

Probabilistic performance estimators for computational chemistry methods: Systematic improvement probability and ranking probability matrix. II. Applications

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

Probabilistic representations of partial branching ratios: bridging the gap between experiments and chemical models

Production of neutral species in Titan’s ionosphere through dissociative recombination of ions

Quantitative measures of corneal transparency, derived from objective analysis of depth-resolved corneal images, demonstrated with full-field optical coherence tomographic microscopy

Reactivity of the Strongest Oxidizing Species in Aqueous Solutions: The Short-Lived Radical Cation H2O(•.).

Reduction of earth alkaline metal salts in THF solution studied by picosecond pulse radiolysis.

Solvation dynamics of electron produced by two-photon ionization of liquid polyols. II. Propanediols.

Solvation dynamics of electron produced by two-photon ionization of liquid polyols. III. Glycerol.

Solvation dynamics of the electron produced by two-photon ionization of liquid polyols. 1. Ethylene glycol.

Statistical analysis of ion mobility spectrometry. II. Adaptively biased methods and shape correlations.

Statistical approaches to forcefield calibration and prediction uncertainty in molecular simulation.

Superoxide radical anions protect enkephalin from oxidation if the amine group is blocked

The parameter uncertainty inflation fallacy.

Tholinomics--chemical analysis of nitrogen-rich polymers

Time-dependent radiolytic yield of OH• radical studied by picosecond pulse radiolysis

Toward a reduction of the bimolecular reaction model for titan's ionosphere

Ultrafast Electron Attachment and Hole Transfer Following Ionizing Radiation of Aqueous Uridine Monophosphate

Volatile products controlling Titan’s tholins production

When does a functional correctly describe both the structure and the energy of the transition state?