Pascal Pernot

56%
Open access
151
Documents
Current affiliation
  • Institut de Chimie Physique (ICP)
Researcher identifiers
Contact

Research domain

Data Analysis, Statistics and Probability [physics.data-an] Theoretical and/or physical chemistry

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Publications

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Adjusting the band gap of CsPbBr3−yXy (X = Cl, I) for optimal interfacial charge transfer and enhanced photocatalytic hydrogen generation

Marija Knezevic , Vien-Duong Quach , Isabelle Lampre , Marie Erard , Pascal Pernot et al.
Journal of Materials Chemistry A, 2023, 11 (12), pp.6226-6236. ⟨10.1039/D2TA09920A⟩
Journal articles hal-04084392 v1
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Calibration in Machine Learning Uncertainty Quantification: beyond consistency to target adaptivity

Pascal Pernot
APL Machine Learning, 2023, 1 (4), pp.046121. ⟨10.1063/5.0174943⟩
Journal articles hal-04356591 v1
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A Novel Pump–Pump–Probe Resonance Raman Approach Featuring Light-Induced Charge Accumulation on a Model Photosystem

Daniel H Cruz Neto , Juan Soto , Nishith Maity , Christophe Lefumeux , Thai Nguyen et al.
Journal of Physical Chemistry Letters, 2023, 14 (20), pp.4789-4795. ⟨10.1021/acs.jpclett.3c00594⟩
Journal articles hal-04183215 v1
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A new method for in vivo assessment of corneal transparency using spectral-domain OCT

Maëlle Vilbert , Romain Bocheux , Cristina Georgeon , Vincent Borderie , Pascal Pernot et al.
PLoS ONE, 2023, 18 (10), pp.e0291613. ⟨10.1371/journal.pone.0291613⟩
Journal articles hal-04245633 v1
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DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science

Andrew Michael Teale , Trygve Helgaker , Andreas Savin , Carlo Adano , Bálint Aradi et al.
Physical Chemistry Chemical Physics, 2022, 24 (47), pp.28700-28781. ⟨10.1039/D2CP02827A⟩
Journal articles hal-03770771 v1

The long road to calibrated prediction uncertainty in computational chemistry

Pascal Pernot
The Journal of Chemical Physics, 2022, 156 (11), pp.114109. ⟨10.1063/5.0084302⟩
Journal articles hal-03625781 v1
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Should We Gain Confidence from the Similarity of Results between Methods?

Pascal Pernot , Andreas Savin
Journal articles hal-03566402 v1
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A missing link in the nitrogen-rich organic chain on Titan

Nathalie Carrasco , Jérémy Bourgalais , Ludovic Vettier , Pascal Pernot , Emmanuel Giner et al.
Astronomy & Astrophysics - A&A, 2022, 663, pp.A165. ⟨10.1051/0004-6361/202141025⟩
Journal articles insu-03656058 v3
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Prediction uncertainty validation for computational chemists

Pascal Pernot
The Journal of Chemical Physics, 2022, 157, pp.144103. ⟨10.1063/5.0109572⟩
Journal articles hal-03784435 v1
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Sensitivity analysis and uncertainty propagation for SMA-TB potentials

M Trochet , Fabienne Berthier , Pascal Pernot
Computational Materials Science, 2022, 213, pp.111641. ⟨10.1016/j.commatsci.2022.111641⟩
Journal articles hal-03708211 v1

Modulation of the Directionality of Hole Transfer between the Base and the Sugar-Phosphate Backbone in DNA with the Number of Sulfur Atoms in the Phosphate Group

Sergey Denisov , Samuel Ward , Viacheslav Shcherbakov , Alexander D. Stark , Renata Kaczmarek et al.
Journal of Physical Chemistry B, 2022, 126, pp.430-442. ⟨10.1021/acs.jpcb.1c09068⟩
Journal articles hal-04057253 v1
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Ion-driven organic chemistry for Titan-like atmospheres: Implications for N-dominated super-Earth exoplanets

Jérémy Bourgalais , Nathalie Carrasco , Yamila Miguel , Olivia Venot , Pascal Pernot
Astronomy & Astrophysics - A&A, 2021, 654, A171 (9p.). ⟨10.1051/0004-6361/202141328⟩
Journal articles insu-03321892 v1
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Anisotropic Time-Resolved Dynamics of Crystal Growth Induced by a Single Laser Pulse Nucleation

Sarah Al Gharib , Abdel Karim El Omar , Adnan Naja , Ariane Deniset-Besseau , Sergey Denisov et al.
Crystal Growth & Design, 2021, 21 (2), pp.799-808. ⟨10.1021/acs.cgd.0c01016⟩
Journal articles hal-03322576 v1
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Using the Gini coefficient to characterize the shape of computational chemistry error distributions

Pascal Pernot , Andreas Savin
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2021, 140 (3), pp.24. ⟨10.1007/s00214-021-02725-0⟩
Journal articles hal-03148583 v1
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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, 2020, 152 (16), pp.164109. ⟨10.1063/5.0006204⟩
Journal articles hal-02563582 v1
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Probabilistic performance estimators for computational chemistry methods: Systematic improvement probability and ranking probability matrix. I. Theory

Pascal Pernot , Andreas Savin
The Journal of Chemical Physics, 2020, 152 (16), pp.164108. ⟨10.1063/5.0006202⟩
Journal articles hal-02563578 v1
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Ions in the Thermosphere of Exoplanets: Observable Constraints Revealed by Innovative Laboratory Experiments

Jérémy Bourgalais , Nathalie Carrasco , Quentin Changeat , Olivia Venot , Lora Jovanovic et al.
The Astrophysical Journal, 2020, 895 (2), pp.77. ⟨10.3847/1538-4357/ab8e2d⟩
Journal articles insu-02792319 v1

Impact of non-normal error distributions on the benchmarking and ranking of Quantum Machine Learning models

Pascal Pernot , Bing Huang , Andreas Savin
Machine Learning: Science and Technology, 2020, ⟨10.1088/2632-2153/aba184⟩
Journal articles hal-02557805 v1
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One Way Traffic: Base‐to‐backbone Hole Transfer in Nucleoside Phosphorodithioates

Renata Kaczmarek , Samuel Ward , Dipra Debnath , Taisiya Jacobs , Alexander Stark et al.
Chemistry - A European Journal, 2020, 26 (43), pp.9495-9505. ⟨10.1002/chem.202000247⟩
Journal articles hal-02563589 v1
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In situ investigation of neutrals involved in the formation of Titan tholins

David Dubois , Nathalie Carrasco , Marie Petrucciani , Ludovic Vettier , Sarah Tigrine et al.
Icarus, 2019, 317, pp.182-196. ⟨10.1016/j.icarus.2018.07.006⟩
Journal articles hal-01832003 v1
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Low-Pressure EUV Photochemical Experiments: Insight on the Ion Chemistry Occurring in Titan's Atmosphere

Jérémy Bourgalais , Nathalie Carrasco , Ludovic Vettier , Pascal Pernot
Journal of Geophysical Research Space Physics, 2019, 124 (11), pp.9214-9228. ⟨10.1029/2019JA026953⟩
Journal articles insu-02343351 v1

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

Furong Wang , Pascal Pernot , Jean-Louis Marignier , Pierre Archirel , Mehran Mostafavi
Journal of Physical Chemistry B, 2019, 123 (30), pp.6599-6608. ⟨10.1021/acs.jpcb.9b05560⟩
Journal articles hal-02355248 v1
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Acknowledging User Requirements for Accuracy in Computational Chemistry Benchmarks

Andreas Savin , Pascal Pernot
Journal of Inorganic and General Chemistry / Zeitschrift für anorganische und allgemeine Chemie, 2019, 14 (8), pp.e0221707. ⟨10.1002/zaac.202000109⟩
Journal articles hal-02563664 v1
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Quantitative measures of corneal transparency, derived from objective analysis of depth-resolved corneal images, demonstrated with full-field optical coherence tomographic microscopy

Romain Bocheux , Pascal Pernot , Vincent Borderie , Karsten Plamann , Kristina Irsch
PLoS ONE, 2019, 14 (8), pp.e0221707. ⟨10.1371/journal.pone.0221707⟩
Journal articles hal-02297695 v1

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

Jun Ma , Sergey Denisov , Jean-Louis Marignier , Pascal Pernot , Amitava Adhikary et al.
Journal of Physical Chemistry Letters, 2018, 9 (17), pp.5105-5109. ⟨10.1021/acs.jpclett.8b02170⟩
Journal articles hal-02365751 v1
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Direct observation of the oxidation of DNA bases by phosphate radicals formed under radiation: a model of the backbone-to-base hole transfer

Jun Ma , Jean-Louis Marignier , Pascal Pernot , Chantal Houée-Levin , Anil Kumar et al.
Physical Chemistry Chemical Physics, 2018, 20, pp.14927-14937. ⟨10.1039/C8CP00352A⟩
Journal articles hal-04130006 v1
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Probabilistic performance estimators for computational chemistry methods: The empirical cumulative distribution function of absolute errors

Pascal Pernot , Andreas Savin
The Journal of Chemical Physics, 2018, 148 (24), pp.241707. ⟨10.1063/1.5016248⟩
Journal articles hal-02010898 v1

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

Furong Wang , Gregory Horne , Pascal Pernot , Pierre Archirel , Mehran Mostafavi
Journal of Physical Chemistry B, 2018, 122 (28), pp.7134-7142. ⟨10.1021/acs.jpcb.8b03715⟩
Journal articles hal-02106988 v1

Oxygen anion (O − ) and hydroxide anion (HO − ) reactivity with a series of old and new refrigerants

Clotilde Le Vot , Joel Lemaire , Pascal Pernot , Michel Heninger , Helene Mestdagh et al.
Journal of Mass Spectrometry, 2018, 53 (4), pp.336-352. ⟨10.1002/jms.4054⟩
Journal articles hal-02322650 v1
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The parameter uncertainty inflation fallacy

Pascal Pernot
The Journal of Chemical Physics, 2017, 147 (10), pp.104102. ⟨10.1063/1.4994654⟩
Journal articles hal-03760206 v1
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Observation and Simulation of the Transient Anion Oligomers (LiClO4)n (n = 1-4) in Diethyl Carbonate LiClO4 Solutions

Furong Wang , Pascal Pernot , Pierre Archirel , Daniel Ortiz , Sophie Le Caër et al.
The Journal of physical chemistry, 2017, 121, pp.7464-7472. ⟨10.1021/acs.jpcb.7b04982⟩
Journal articles cea-01566287 v1
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When does a functional correctly describe both the structure and the energy of the transition state?

Neil Qiang Su , Pascal Pernot , Xin Xu , Andreas Savin
Journal of Molecular Modeling, 2017, 23 (2), pp.65. ⟨10.1007/s00894-017-3229-8⟩
Journal articles hal-01472132 v1
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On the Use of Benchmarks for Multiple Properties

Bartolomeo Civalleri , Roberto Dovesi , Pascal Pernot , Davide Presti , Andreas Savin
Computation, 2016, 4 (2), pp.20. ⟨10.3390/computation4020020⟩
Journal articles hal-01415837 v1

Identification of Transient Radical Anions (LiClO 4 ) n − (n = 1−3) in THF Solutions: Experimental and Theoretical Investigation on Electron Localization in Oligomers

Jun Ma , Pierre Archirel , Pascal Pernot , Uli Schmidhammer , Sophie Le Caër et al.
Journal of Physical Chemistry B, 2016, 120, pp.773-784. ⟨10.1021/acs.jpcb.5b11315⟩
Journal articles cea-01278020 v1
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Molecular Isomer Identification of Titan’s Tholins Organic Aerosols by Photoelectron/Photoion Coincidence Spectroscopy Coupled to VUV Synchrotron Radiation

Barbara Cunha de Miranda , Gustavo A. Garcia , François Gaie-Levrel , Ahmed Mahjoub , Thomas Gautier et al.
Journal of Physical Chemistry A, 2016, 120 (33), pp.6529-6540. ⟨10.1021/acs.jpca.6b03346⟩
Journal articles insu-01353953 v1

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

Fabien Cailliez , Pavel Müller , Thiago Firmino , Pascal Pernot , Aurelien de La Lande
Journal of the American Chemical Society, 2016, 138 (6), pp.1904-1915. ⟨10.1021/jacs.5b10938⟩
Journal articles hal-02290025 v1
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Dissociative recombination exalts molecular growth in N<sub>2</sub> /CH<sub>4</sub> plasmas

Pascal Pernot , Zhe Peng , S. Plessis , Nathalie Carrasco
EPJ Web of Conferences, 2015, 84, 06003 (6 p.). ⟨10.1051/epjconf/20158406003⟩
Journal articles hal-01113141 v1
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Prediction Uncertainty of Density Functional Approximations for Properties of Crystals with Cubic Symmetry

Pascal Pernot , Bartolomeo Civalleri , Davide Presti , Andreas Savin
Journal of Physical Chemistry A, 2015, 119 (21), pp.5288-5304. ⟨10.1021/jp509980w⟩
Journal articles hal-02010768 v1
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Nitrogen incorporation in Titan's tholins inferred by high resolution orbitrap mass spectrometry and gas chromatography-mass spectrometry

Thomas Gautier , Nathalie Carrasco , Isabelle Schmitz-Afonso , David Touboul , Cyril Szopa et al.
Earth and Planetary Science Letters, 2014, 404, pp.33-42. ⟨10.1016/j.epsl.2014.07.011⟩
Journal articles hal-01056129 v1
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Modeling of synchrotron-based laboratory simulations of Titan's ionospheric photochemistry

Zhe Peng , Nathalie Carrasco , Pascal Pernot
GeoResJ, 2014, 1-2, pp.33-53. ⟨10.1016/j.grj.2014.03.002⟩
Journal articles hal-00989456 v1
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Critical Review of N, N<sup>+</sup>, N<sup>+</sup><sub> 2</sub>, N<sup>++</sup>, and N<sup>++</sup><sub> 2</sub> Main Production Processes and Reactions of Relevance to Titan's Atmosphere

Odile Dutuit , Nathalie Carrasco , Roland Thissen , Véronique Vuitton , Christian Alcaraz et al.
The Astrophysical Journal Supplement, 2013, 204 (2), 20 (45 pp.). ⟨10.1088/0067-0049/204/2/20⟩
Journal articles hal-00785318 v1
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Titan's atmosphere simulation experiment using continuum UV-VUV synchrotron radiation

Zhe Peng , Thomas Gautier , Nathalie Carrasco , P. Pernot , A. Giuliani et al.
Journal of Geophysical Research. Planets, 2013, 118 (4), pp.778-788. ⟨10.1002/jgre.20064⟩
Journal articles hal-00793818 v1
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Oxidation of bromide ions by hydroxyl radicals: Spectral characterization of the intermediate BrOH<sup>•-</sup>

Isabelle Lampre , Jean-Louis Marignier , Malaknaz Mirdamadi-Esfahani , Pascal Pernot , Pierre Archirel et al.
Journal of Physical Chemistry A, 2013, ⟨10.1021/jp310759u⟩
Journal articles hal-04037324 v1

Impact of a new wavelength-dependent representation of methane photolysis branching ratios on the modeling of Titan’s atmospheric photochemistry

B. Gans , Zhe Peng , Nathalie Carrasco , D. Gauyacq , Sébastien Lebonnois et al.
Icarus, 2013, 223 (1), pp.330-343. ⟨10.1016/j.icarus.2012.11.024⟩
Journal articles istex hal-02072254 v1

Null Variance Altitudes for the photolysis rate constants of species with barometric distribution: Illustration on Titan upper atmosphere modeling

Zhe Peng , Fabien Cailliez , M. Dobrijevic , Pascal Pernot
Icarus, 2012, 218 (2), pp.950-955. ⟨10.1016/J.ICARUS.2012.02.006⟩
Journal articles istex hal-00685417 v1

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

Sylvain Plessis , Nathalie Carrasco , M. Dobrijevic , Pascal Pernot
Icarus, 2012, 219 (1), pp.254-266. ⟨10.1016/j.icarus.2012.02.032⟩
Journal articles istex hal-00677447 v1

A KInetic Database for Astrochemistry (KIDA)

Valentine Wakelam , E. Herbst , J. -C. Loison , I. W. M. Smith , V. Chandrasekaran et al.
The Astrophysical Journal Supplement, 2012, 199 (1), pp.21. ⟨10.1088/0067-0049/199/1/21⟩
Journal articles hal-00664833 v1

Volatile products controlling Titan's tholins production

Nathalie Carrasco , Thomas Gautier , Et-Touhami Es-Sebbar , Pascal Pernot , Guy Cernogora
Icarus, 2012, 219 (1), pp.230-240. ⟨10.1016/j.icarus.2012.02.034⟩
Journal articles istex hal-00678297 v1
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Photochemistry simulation of planetary atmosphere using synchrotron radiation at Soleil. Application to Titan's atmosphere

Thomas Gautier , Zhe Peng , A. Giuliani , Nathalie Carrasco , Guy Cernogora et al.
EAS Publications Series, 2012, 58, pp.199-203. ⟨10.1051/eas/1258031⟩
Journal articles hal-00830867 v1

Comprehensive data analysis of femtosecond transient absorption spectra: a review

C. Ruckebusch , M. Sliwa , P. Pernot , A. de Juan , R. Tauler
Journal of Photochemistry and Photobiology C: Photochemistry Reviews, 2012, 13, pp.1 - 27. ⟨10.1016/j.jphotochemrev.2011.10.002⟩
Journal articles istex hal-00683565 v1
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Probabilistic representations of partial branching ratios: bridging the gap between experiments and chemical models

Pascal Pernot , Sylvain Plessis , Nathalie Carrasco
Journal of Physics: Conference Series, 2011, 300, pp.012027. ⟨10.1088/1742-6596/300/1/012027⟩
Journal articles hal-00618935 v1
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Knowledge-based probabilistic representations of branching ratios in chemical networks: The case of dissociative recombinations

Sylvain Plessis , Nathalie Carrasco , Pascal Pernot
The Journal of Chemical Physics, 2010, 133 (13), pp.134110. ⟨10.1063/1.3479907⟩
Journal articles hal-00526661 v1

Reaction Networks For Interstellar Chemical Modelling: Improvements and Challenges

Valentine Wakelam , I. W. M. Smith , E. Herbst , J. Troe , W. Geppert et al.
Space Science Reviews, 2010, 156 (1-4), ⟨10.1007/s11214-010-9712-5⟩
Journal articles hal-00543722 v1
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Photochemical modeling of Titan atmosphere at the "10 percent uncertainty horizon

Zhe Peng , M. Dobrijevic , Eric Hébrard , Nathalie Carrasco , Pascal Pernot
Faraday Discussions, 2010, 147, pp.137-153. ⟨10.1039/c003366a⟩
Journal articles istex hal-00509656 v1

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

U. Schmidhammer , P. Pernot , V. de Waele , P. Jeunesse , Alexandre Demarque et al.
Journal of Physical Chemistry A, 2010, 114, pp.12042 - 12051. ⟨10.1021/jp107278w⟩
Journal articles hal-00561935 v1
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Tholinomics-chemical analysis of nitrogen-rich polymers

Pascal Pernot , Nathalie Carrasco , Roland Thissen , Isabelle Schmitz-Afonso
Analytical Chemistry, 2010, 82 (4), pp.1371-1380. ⟨10.1021/ac902458q⟩
Journal articles hal-00464271 v1

Determination of the Absolute Photoionization Cross Sections of CH<sub>3</sub> and I Produced from a Pyrolysis Source, by Combined Synchrotron and Vacuum Ultraviolet Laser Studies

Bérenger Gans , Luiz A. Mendes , Séverine Boyé-Péronne , Stéphane Douin , Gustavo Garcia et al.
Journal of Physical Chemistry A, 2010, 114 (9), pp.3237-3246. ⟨10.1021/jp909414d⟩
Journal articles hal-02072263 v1

Comparison of methods for the determination of key reactions in chemical systems: Application to Titan's atmosphere

M. Dobrijevic , Eric Hébrard , S. Plessis , Nathalie Carrasco , P. Pernot et al.
Advances in Space Research, 2010, 45 (1), pp.77-91. ⟨10.1016/j.asr.2009.06.005⟩
Journal articles istex hal-00429222 v1

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

Eric Hébrard , M. Dobrijevic , P. Pernot , Nathalie Carrasco , A. Bergeat et al.
Journal of Physical Chemistry A, 2009, 113 (42), pp.11227-11237. ⟨10.1021/jp905524e⟩
Journal articles hal-00439322 v1

Laboratory Studies of Molecular Growth in the Titan Ionosphere

Roland Thissen , Veronique Vuitton , Panayotis Lavvas , Joël Lemaire , Christophe Dehon et al.
Journal of Physical Chemistry A, 2009, 113 (42), pp.11211-11220. ⟨10.1021/jp9050353⟩
Journal articles insu-00501830 v1

Sensitivity of a Titan ionospheric model to the ion-molecule reaction parameters

Nathalie Carrasco , Christian Alcaraz , Odile Dutuit , S. Plessis , Roland Thissen et al.
Planetary and Space Science, 2008, 56 (12), pp.1644-1657. ⟨10.1016/j.pss.2008.04.007⟩
Journal articles istex insu-00360084 v1

Towards a reduction of the bimolecular reaction model for Titan ionosphere

Nathalie Carrasco , Sylvain Plessis , M. Dobrijevic , P. Pernot
International Journal of Chemical Kinetics, 2008, 40 (11), pp.699-709
Journal articles hal-00332667 v1

Epistemic bimodality and kinetic hypersensitivity in photochemical models of Titan's atmosphere

M. Dobrijevic , Nathalie Carrasco , Eric Hébrard , P. Pernot
Planetary and Space Science, 2008, 56 (12), pp.1630-1643. ⟨10.1016/j.pss.2008.05.016⟩
Journal articles istex hal-00319819 v1

Modeling of branching ratios uncertainty in chemical networks by Dirichlet distributions

Pascal Pernot , Nathalie Carrasco
Journal of Physical Chemistry A, 2007, pp.ASAP. ⟨10.1021/jp067306y⟩
Journal articles istex hal-00143140 v1

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

Karine Steenkeste , Sandrine Lecart , Ariane Deniset , Pascal Pernot , Pascal Eschwege et al.
Photochemistry and Photobiology, 2007, 83 (5), p. 1157-1166. ⟨10.1111/j.1751-1097.2007.00079.x⟩
Journal articles istex hal-00187025 v1

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

O. Mozziconacci , J. Mirkowski , F. Rusconi , P. Pernot , K. Bobrowski et al.
Free Radical Biology and Medicine, 2007, 43 (2), pp.229-240
Journal articles hal-00187992 v1
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Influence of neutral transport on ion chemistry uncertainties in Titan ionosphere

Nathalie Carrasco , Eric Hébrard , M. Banaszkiewicz , M. Dobrijevic , P. Pernot
Icarus, 2007, 192, pp.519-526. ⟨10.1016/j.icarus.2007.08.016⟩
Journal articles hal-00177563 v1

Uncertainty analysis of bimolecular reactions in Titan ionosphere chemistry model

Nathalie Carrasco , Odile Dutuit , Roland Thissen , M. Banaszkiewicz , P. Pernot
Planetary and Space Science, 2007, 55 (1-2), pp.141-157. ⟨10.1016/j.pss.2006.06.004⟩
Journal articles istex insu-00359311 v1

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

J. Bonin , I. Lampre , P. Pernot , M. Mostafavi
Journal of Physical Chemistry A, 2007, 111 (23), pp.4902-4913
Journal articles hal-00186888 v1

Modeling of branching ratio uncertainty in chemical networks by Dirichlet distributions

Nathalie Carrasco , P. Pernot
Journal of Physical Chemistry A, 2007, 111 (18), pp.3507-3512
Journal articles hal-00149808 v1

Kinetics study of the solvated electron decay in THF using laser-synchronised picosecond electron pulse

V. de Waele , S. Sorgues , P. Pernot , J.-L. Marignier , M. Mostafavi
Nuclear science and techniques / Chinese Nuclear Society, 2007, 18 (1), pp.10-15
Journal articles hal-00149813 v1

Mechanism of C-O activation in dimethoxyethane cationic iron complexes

S. Le Caer , M. Heninger , P. Pernot , L. N. Mestdagh
Journal of Physical Chemistry A, 2006, 110 (31), pp.9654-9664
Journal articles hal-00102657 v1

Geminate recombination measurements of solvated electron in THF using laser-synchronized picosecond electron pulse

V. de Waele , S. Sorgues , P. Pernot , J.-L. Marignier , H. Monard et al.
Chemical Physics Letters, 2006, 423 (1-3), pp.30-34
Journal articles hal-00101615 v1

Solvation Dynamics of the Electron Produced by Two-Photon Ionization of Liquid Polyols. 1. Ethylene Glycol

B. Soroushian , I. Lampre , J. Bonin , P. Pernot , S. Pommeret et al.
Journal of Physical Chemistry A, 2006, 110 (5), pp.1705-1717
Journal articles hal-00088380 v1

Camptothecins-guanine interactions: mechanism of charge transfer reaction upon photoactivation

K. Steenkeste , Elvire Guiot , F. Tfibel , Pascal Pernot , Fabienne Merola et al.
Chemical Physics, 2002, 275, pp.93-108
Journal articles hal-00761465 v1
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Vers une recherche reproductible

Loic Desquilbet , Sabrina Granger , Boris Hejblum , Arnaud Legrand , Pascal Pernot et al.
Unité régionale de formation à l'information scientifique et technique de Bordeaux. Unité régionale de formation à l'information scientifique et technique de Bordeaux, pp.1-161, 2019, 979-10-97595-05-0
Books hal-02144142 v3

Bayesian calibration of force fields for molecular simulations

Fabien Cailliez , Pascal Pernot , Francesco Rizzi , Reese Jones , Omar Knio et al.
Uncertainty Quantification in Multiscale Materials Modeling, Elsevier, pp.169-227, 2020, ⟨10.1016/B978-0-08-102941-1.00006-7⟩
Book sections hal-02563598 v1

Nitrogen in Titan's Atmospheric Aerosol Factory.

Nathalie Carrasco , Joseph Westlake , Pascal Pernot , Hunter Waite Jr.
Trigo-Rodriguez, J.M.; Raulin, F.; Muller, C.; Nixon, C. The Early Evolution of the Atmospheres of Terrestrial Planets, Springer, pp.145-154, 2013, Astrophysics and Space Science Proceedings, Vol 35, 978-1-4614-5190-7. ⟨10.1007/978-1-4614-5191-4_11⟩
Book sections istex hal-00830681 v1

On the good reliability of an interval-based metric to validate prediction uncertainty for machine learning regression tasks

Pascal Pernot
2024
Preprints, Working Papers, ... (Preprint) hal-04677304 v1

Validation of ML-UQ calibration statistics using simulated reference values: a sensitivity analysis

Pascal Pernot
2024
Preprints, Working Papers, ... hal-04502356 v1

Negative impact of heavy-tailed uncertainty and error distributions on the reliability of calibration statistics for machine learning regression tasks

Pascal Pernot
2024
Preprints, Working Papers, ... hal-04465753 v1

Stratification of uncertainties recalibrated by isotonic regression and its impact on calibration error statistics

Pascal Pernot
2023
Preprints, Working Papers, ... hal-04131182 v1

Properties of the ENCE and other MAD-based calibration metrics

Pascal Pernot
2023
Preprints, Working Papers, ... hal-04131185 v1

Validation of uncertainty quantification metrics: a primer based on the consistency and adaptivity concepts

Pascal Pernot
2023
Preprints, Working Papers, ... hal-04131221 v1

Consistency and adaptivity are complementary targets for the validation of variance-based uncertainty quantification metrics in machine learning regression tasks

Pascal Pernot
2023
Preprints, Working Papers, ... hal-04234507 v1

Can bin-wise scaling improve consistency and adaptivity of prediction uncertainty for machine learning regression ?

Pascal Pernot
2023
Preprints, Working Papers, ... hal-04249284 v1

Confidence curves for UQ validation: probabilistic reference vs. oracle

Pascal Pernot
2023
Preprints, Working Papers, ... hal-04131189 v1

Comparison of recent estimators of uncertainty on the mean for small measurement samples with normal and non-normal error distributions

Pascal Pernot , Jean-Paul Berthet
2022
Preprints, Working Papers, ... hal-03784456 v1

Objective assessment of corneal transparency in the clinical setting with standard SD-OCT devices

Maëlle Vilbert , Romain Bocheux , Cristina Georgeon , Vincent Borderie , Pascal Pernot et al.
2021
Preprints, Working Papers, ... hal-03465920 v1

A critical review of statistical calibration/prediction models handling data inconsistency and model inadequacy

Pascal Pernot , Fabien Cailliez
2016
Preprints, Working Papers, ... hal-01415827 v1

The parameters uncertainty inflation fallacy

Pascal Pernot
2016
Preprints, Working Papers, ... hal-01415821 v1
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Scaling factors for ab initio vibrational frequencies: comparison of uncertainty models for quantified prediction

Pascal Pernot
2008
Preprints, Working Papers, ... hal-00349953 v1
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Bayesian analysis of signal deconvolution using measured instrument response functions

Pascal Pernot
2006
Preprints, Working Papers, ... hal-00022916 v2
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Uncertainty analysis of bimolecular reactions in Titan ionosphere chemistry model

Nathalie Carrasco , Odile Dutuit , Roland Thissen , Pascal Pernot , Marek Banaszkiewicz
2006
Preprints, Working Papers, ... hal-00022469 v1

Negative impact of heavy-tailed uncertainty and error distributions on the reliability of calibration statistics for machine learning regression tasks

Pascal Pernot
Intelligence artificielle, apprentissage machine, apprentissage profond et chimie/bio/physique/science des matériaux théorique/computationnelle en Ile de France, Carine Clavaguéra; Aurélien de la Lande, Jun 2024, Orsay, France
Conference papers hal-04620449 v1

Objective characterisation of corneal transparency by analysis of clinical SD-OCT images

Maëlle Vilbert , Romain Bocheux , Cristina Georgeon , Vincent Borderie , Pascal Pernot et al.
European Conference on Biomedical Optics 2023 (ECBO), Jun 2023, Munich, Germany. ⟨10.1117/12.2670743⟩
Conference papers hal-04393495 v1

Validation of prediction uncertainty in ML

Pascal Pernot
Intelligence artificielle, apprentissage machine, apprentissage profond et chimie/bio/physique/science des matériaux théorique/computationnelle en Ile de France, Carine Clavaguera; Aurélien de la Lande; Dennis Salahub, May 2023, Orsay, France
Conference papers hal-04620507 v1

Two or three things I am sure about uncertainty

Pascal Pernot
Taming The Uncertainty Monster: Lessons from Astrochemistry (TUMLA), Marie Gueguen, Jul 2022, Rennes, France
Conference papers hal-04620516 v1

Two or three things I'm sure about uncertainty

Pascal Pernot
Taming The Uncertainty Monster, Marie Gueguen; François Lique; Sébastien Le Picard, Jul 2022, Rennes, France
Conference papers hal-04062489 v1

Validation of Prediction Uncertainty in Computational Chemistry

Pascal Pernot
Error control in first-principles modelling (CECAM Flagship Workshop), Gabor Csanyi; Genevieve Dusson; Michael Herbst; Youssef Marzouk, Jun 2022, Lausanne, Switzerland
Conference papers hal-04620551 v1

Objective assessment of corneal transparency in the clinical setting: Identification and correction of acquisition artifacts in SD-OCT images

Maëlle Vilbert , Romain Bocheux , Hugo Lama , Cristina Georgeon , Vincent Borderie et al.
ARVO 2021, ARVO, May 2022, Denver, United States
Conference papers hal-04393517 v1

Prediction uncertainty validation for computational chemists

Pascal Pernot
Error control in first-principles modelling (CECAM Flagship workshop), Gabor Csanyi; Genevieve Dusson; Michael Herbst; Youssef Marzouk, Jun 2022, Lausanne, Switzerland
Conference papers hal-04062441 v1

Prediction uncertainty in computational chemistry

Pascal Pernot
Benchmarking of electronic structure methods for non-covalent interactions (CECAM Flagship workshop), Majdi Hochlaf; Ricardo Mata; Daniel Obenchain, Nov 2021, Champs-sur-Marne, France
Conference papers hal-04062457 v1

Objective Assessment of Corneal Transparency in the Clinical Setting: Correction of Acquisition Arti-facts in SD-OCT Images and Application to Normal Corneas

Maëlle Vilbert , Romain Bocheux , Hugo Lama , Cristina Georgeon , Vincent Borderie et al.
European Conference on Biomedical Optics 2021 (ECBO), Jun 2021, Munich, Germany. ⟨10.1117/12.2616041⟩
Conference papers hal-04393542 v1
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Towards Objective Corneal Transparency Assessment in the Clinical Setting: Correction of Acquisition Artifacts in Spectral-domain OCT Images

Maëlle Vilbert , Romain Bocheux , Hugo Lama , Cristina Georgeon , Vincent Borderie et al.
Imaging Systems and Applications 2021, Jul 2021, Washington, United States. ⟨10.1364/ISA.2021.ITu1D.5⟩
Conference papers hal-03445432 v1

Prediction uncertainty in Computational Chemistry

Pascal Pernot
CECAM Flagship Workshop: "Benchmarking of electronic structure methods for non-covalent interactions ", Majdi Hochlaf; Ricardo Mata; Daniel Obenchain, Nov 2021, Champs-sur-Marne, France
Conference papers hal-04621505 v1

Caractérisation objective de la transparence cornéenne par analyse d’images d’OCT clinique

Maëlle Vilbert , Romain Bocheux , Hugo Lama , Cristina Georgeon , Vincent Borderie et al.
Congrès de la Société Française d'Optique, Société Française d'Optique, Jul 2021, Dijon, France
Conference papers hal-04393509 v1

You should not use the Mean Absolute Error to choose a Quantum Chemistry method

Pascal Pernot , Andreas Savin
JTMS 2020 : Journées "Théorie, Modélisation et Simulation", Boris Le Guennic; Céline Merlet, Nov 2020, Visioconférence, France
Conference papers hal-04621491 v1

Objective and quantitative analysis of corneal transparency with clinical spectral-domain optical coherence tomography

R. Bocheux , B. Rivière , P. Pernot , C. Georgeon , V. Borderie et al.
European Conference on Biomedical Optics 2019 (ECBO), Jun 2019, Munich, Germany. ⟨10.1117/12.2527085⟩
Conference papers hal-04059275 v1
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Gas-Phase Positive Ion Insights during Laboratory EUV Irradiation of Titan's Relevant Gas Mixtures

Jérémy Bourgalais , Nathalie Carrasco , Pascal Pernot
European Planetary Science Congress (EPSC-DPS Joint Meeting 2019), Sep 2019, Genève, Switzerland. pp.EPSC-DPS2019-1337-1
Conference papers insu-02196260 v1

How to estimate the prediction uncertainty of computational chemistry methods ?

Pascal Pernot
Workshop on Precision Quantification in DFT, Stefaan Cottenier; Kurt Lejaeghere, May 2019, Louvain-la-Neuve, Belgium
Conference papers hal-04062518 v1

Quantitative Measures of Corneal Transparency, Derived from Objective Analysis of Stromal Light Backscattering with Full-Field Optical Coherence Tomography

R. Bocheux , P. Pernot , V. Borderie , K. Plamann , K. Irsch
Imaging Systems and Applications 2019, Jun 2019, Munich, Germany. ⟨10.1364/ISA.2019.ITh2B.5⟩
Conference papers hal-04059276 v1

Prediction uncertainty in Computational Chemistry

Pascal Pernot
Workshop on Precision Quantification in DFT (PQ-DFT 2019), S. Cottenier; K. Lejaeghere; G.-M. Rignanese; M. Verstraete, May 2019, Louvain-la-Neuve, Belgium
Conference papers hal-04621539 v1

Objective and quantitative analysis of corneal transparency with clinical spectral-domain optical coherence tomography

Romain Bocheux , Bathilde Riviere , Pascal Pernot , Cristina Georgeon , Vincent Borderie et al.
ARVO 2019, ARVO, Apr 2019, Vancouver (BC), Canada
Conference papers hal-04393529 v1

Incertitudes en Chimie Computationnelle

Pascal Pernot
Quantification des incertitudes en sciences des matériaux, Colloque des GDR MascotNum et ModMat, 2018, IHP, Paris, France
Conference papers hal-04130652 v1
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Génération de polysulfures lors de la radiolyse de l'eau porale de matériaux cimentaires avec laitier

P. Bouniol , S. Le Caer , M. Mostafavi , J. L. Marignier , P. Pernot et al.
JECR 2016 - 18èmes Journées d'Etudes de la Chimie sous Rayonnement, May 2016, Balaruc-Les-Bains, France
Conference papers cea-02442299 v1
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Evolution of Titan's atmospheric aerosol under high-altitude ultraviolet irradiation

Sarah Tigrine , Nathalie Carrasco , Ahmed Mahjoub , Benjamin Fleury , Guy Cernogora et al.
European Planetary Science Congress (EPSC2015), Sep 2015, Nantes, France. pp.EPSC2015-496
Conference papers insu-01208368 v1
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HPLC-Orbitrap analysis for identification of organic molecules in complex material

Thomas Gautier , Isabelle Schmitz-Afonso , Nathalie Carrasco , D. Touboul , Cyril Szopa et al.
European Planetary Science Congress (EPSC2015), Sep 2015, Nantes, France. pp.801-802
Conference papers insu-01208003 v1

Experimental and theoretical simulations of Titan's VUV photochemistry

Z. Peng , Nathalie Carrasco , P. Pernot
American Geophysical Union, Fall Meeting 2013, Dec 2013, San Francisco, United States. pp.P53C-1872
Conference papers hal-01067622 v1
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Photochemistry simulation of planetary atmosphere using synchrotron radiation at soleil. application to titan's atmosphere

Thomas Gautier , Zhe Peng , Alexandre A. Giuliani , Nathalie Carrasco , Guy Cernogora et al.
ECLA: European Conference on Laboratory Astrophysics, Sep 2011, Paris, France. pp.199-203, ⟨10.1051/eas/1258031⟩
Conference papers hal-02750391 v1
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Mimicking Titan's upper atmosphere reactivity with a RF-capacitively coupled N2-CH4 plasma

Nathalie Carrasco , Thomas Gautier , Et-Touhami Es-Sebbar , P. Pernot , Guy Cernogora
ESCAMPIG 2012 (Europhysics Conference on the Atomic and Molecular Physics of Ionized Gases), Jul 2012, Viana do Castelo, Portugal. 2 p
Conference papers hal-00741736 v1

Simulating Titan's upper atmosphere reactivity with a N2-CH4 plasma discharge

Nathalie Carrasco , Thomas Gautier , Ahmed Mahjoub , Pascal Pernot , Guy Cernogora
AGU Fall Meeting, Dec 2012, San Francisco, United States
Conference papers hal-00777739 v1
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Production of neutral species in Titan's ionosphere through dissociative recombination of ions as measured by INMS

S. Plessis , Nathalie Carrasco , M. Dobrijevic , P. Pernot
European Planetary Science Congress (EPSC-DPS Joint Meeting 2011), Oct 2011, Nantes, France. pp.EPSC-DPS2011-121
Conference papers hal-00665046 v1
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Effects of uncertain photolysis parameters on predictions of Titan's photochemistry models

Zhe Peng , F. Cailliez , Nathalie Carrasco , Eric Hébrard , M. Dobrijevic et al.
European Planetary Science Congress (EPSC-DPS Joint Meeting 2011), Oct 2011, Nantes, France. pp.196
Conference papers hal-00665044 v1

Towards an accurate representation of ionic chemistry in Titan's ionosphere.

Sarah Plessis , Nathalie Carrasco , M. Dobrijevic , Pascal Pernot
4th NSF Workshop on Titan, 2010, St-Jacut de la Mer, France
Conference papers hal-00998568 v1

Structure polymérique des tholins de Titan

Nathalie Carrasco , P. Pernot , R. Thissen , E. Quirico , Edith Hadamcik et al.
Colloque quadriennal du PNP (Programme National de Planétologie), Sep 2010, Brest, France
Conference papers hal-00665821 v1
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Gaseous chemistry for a Titan's atmospheric plasma experimental simulation

Nathalie Carrasco , Thomas Gautier , Ella Sciamma-O'Brien , Cyril Szopa , Guy Cernogora et al.
European Planetary Science Congress (EPSC2010), Sep 2010, Rome, Italy. EPSC2010-418 (2p.)
Conference papers hal-00665789 v1

Photochemical modeling of Titan's atmosphere at the "10% uncertainty horizon".

Z. Peng , Pascal Pernot , Nathalie Carrasco , Eric Hébrard , M. Dobrijevic
Faraday Discussion 147: Chemistry of the Planets. St-Jacut de la Mer, France. 14-16 june 2010., 2010, St-Jacut de la Mer, France
Conference papers hal-00998572 v1

Role of dissociative recombinaison in Titan's ionosphere: a reappraisal.

Sarah Plessis , Pascal Pernot , Nathalie Carrasco , M. Dobrijevic
Faraday Discussion 147: Chemistry of the Planets. St-Jacut de la Mer, France. 14-16 june 2010., 2010, St-Jacut de la Mer, France
Conference papers hal-00998570 v1
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High resolution mass spectrometry for Titan's aerosol analysis

Nathalie Carrasco , P. Pernot , Cyril Szopa , R. Thissen , P. Puget et al.
European Planetary Science Congress (EPSC2010), Sep 2010, Rome, Italy
Conference papers hal-00665792 v1
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How measurements of rate constants at low temperature increase the predictivity of photochemical models of Titans's atmosphere

P. Pernot , Eric Hébrard , M. Dobrijevic , Nathalie Carrasco , A. Bergeat et al.
European Planetary Science Congress (EPSC2009), Sep 2009, Potsdam, Germany. pp.221
Conference papers hal-00998443 v1
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First results of the ISSI workshop on the comparison of 1D photochemical models of Titan atmosphere.

Pascal Pernot , N. Bell , Nathalie Carrasco , M. Dobrijevic , Eric Hébrard et al.
European Planetary Science Congress (EPSC2009), Sep 2009, Potsdam, Germany. pp.EPSC2009-226
Conference papers hal-00998456 v1
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Chemistry in Titan’s ionosphere: contribution of dissociative recombination to an ion- neutral coupled model

Sylvain Plessis , P. Pernot , Nathalie Carrasco
European Planetary Science Congress (EPSC2009), Sep 2009, Potsdam, Germany. pp.EPSC2009-148
Conference papers insu-02896805 v1

How Measurements Of Rate Constants At Low Temperature Increase The Predictivity Of Photochemical Models Of Titans's Atmosphere

Pascal Pernot , Eric Hébrard , M. Dobrijevic , Nathalie Carrasco , A. Bergeat et al.
DPS Meeting, Oct 2009, Puerto Rico, United States. pp.id. 17.08
Conference papers hal-00426684 v1

Structured description of uncertainty for chemical reaction products and rates

P. Pernot , Sylvain Plessis , Nathalie Carrasco , Eric Hébrard , M. Dobrijevic et al.
35th Seminar Esreda On "Uncertainty in Industrial Practice - Generic best practices in uncertainty treatment", Nov 2008, Marseille, France
Conference papers hal-00403306 v1

Simulations of the first steps of molecular growth occurring in Titan ionosphere by means of synchrotron radiation irradiation of gas mixtures inside an ion trap at high mass resolution

Roland Thissen , Véronique Vuitton , Joël Lemaire , C. Dehon , Panayotis Lavvas et al.
European Planetary Science Congress 2008, Sep 2008, Münster, Germany. pp.EPSC2008-A-00595
Conference papers insu-00365722 v1

Titan ionospheric chemistry

Odile Dutuit , Roland Thissen , Christian Alcaraz , Nathalie Carrasco , P. Pernot
Molecules in Space and Laboratory, May 2007, Paris, France
Conference papers insu-00359790 v1

Titan ionospheric chemistry

Odile Dutuit , Roland Thissen , Christian Alcaraz , Nathalie Carrasco , P. Pernot
IUGG XXIV 2007 - IAMAS section, Jul 2007, Perugia, Italy
Conference papers insu-00363999 v1

Uncertainty Analysis in Titan Ionospheric Chemistry Model

Nathalie Carrasco , Eric Hébrard , M. Dobrijevic , P. Pernot
European Planetary Science Congress 2007, Aug 2007, Potsdam, Germany
Conference papers hal-00264480 v1

Uncertainty propagation and sensitivity analysis: providing insights for simulation of Cassini's INMS ions data

Nathalie Carrasco , P. Pernot , O. Dutuit , R. Thissen , M. Banaszkiewicz et al.
First worshop on Titan - Observations, Experiments, Computations and Modeling. Honolulu, Hawai. 5-7 february 2007, 2007, Honolulu, United States
Conference papers hal-00264616 v1

Uncertainty analysis in a Titan ionospheric chemistry model.

Nathalie Carrasco , Eric Hébrard , M. Dobrijevic , P. Pernot
Fifth International Conference on Sensitivity Analysis of Model Output. Eotvos University (ELTE), Budapest, Hungary. 8-22 June, 2007., 2007, Budapest, Hungary
Conference papers hal-00264502 v1

Comparison of two major sources of uncertainty in Titan ionospheric chemistry: neutral densities and ion-molecule reactions

Nathalie Carrasco , Eric Hébrard , M. Dobrijevic , Pascal Pernot
European Planetary Science Congress 2006, 2006, Berlin, Germany
Conference papers insu-00357990 v1

Analyse Bayésienne des Données. Application à la spectroscopie résolue en temps

P. Pernot
Analyse Bayésienne des Données. Application à la spectroscopie résolue en temps, 2006, Lille, France
Conference papers hal-00089182 v1

Comparison of two major sources of uncertainty in Titan ionospheric chemistry: neutral densities and ion-molecule reactions

Nathalie Carrasco , Eric Hébrard , M. Dobrijevic , P. Pernot
European Planetary Science Congress, Berlin. September 18-22, 2006., 2006, Berlin, Germany
Conference papers hal-00109829 v1

New laboratory approach to study Titan ionospheric chemistry

Roland Thissen , Odile Dutuit , Pascal Pernot , Nathalie Carrasco , Jean Lilensten et al.
European Planetary Science Congress 2006, 2006, Berlin, Germany
Conference papers insu-00358084 v1

Titan ionospheric chemistry experiments and uncertainty propagation, tools for improving models

Odile Dutuit , Roland Thissen , Christian Alcaraz , Nathalie Carrasco , Pascal Pernot
6th European Workshop on Astrobiology (EANA2006), Oct 2006, Lyon, France
Conference papers insu-00367635 v1

Uncertainty analysis for complex chemical systems

Nathalie Carrasco , P. Pernot
European Planetary Science Congress 2006, 2006, Berlin, Germany
Conference papers insu-00357996 v1

Ion-molecule reaction studies of planetary interest ; the specific case of models for Titan ionosphere : uncertainty propagation and need for new and better measurements

Roland Thissen , Christian Alcaraz , C. Nicolas , Odile Dutuit , Nathalie Carrasco et al.
MOLEC XVI, European Conference on Dynamics of Molecular Systems, Sep 2006, Trento, Italy
Conference papers insu-00367632 v1

Analyse des incertitudes sur les réactions bimoléculaires dans un modèle de chimie ionospherique de Titan

Nathalie Carrasco , Odile Dutuit , Roland Thissen , M. Banaszkiewicz , P. Pernot
Colloque du Programme National de Planétologie (PNP), Sep 2006, Nancy, France
Conference papers insu-00367634 v1

Sensitivity and uncertainty analysis for ionospheric chemistry

P. Pernot
Workshop on Physical-Chemistry in Titan Atmosphere, 2005, France
Conference papers hal-00089177 v1

Physical-Chemistry in Titan Atmosphere

O. Dutuit , C. Alcaraz , P. Pernot , Nathalie Carrasco , R. Thissen
Organisateurs du Workshop EuroPlaNet, 2005, Orsay, France
Conference papers hal-00089178 v1