All Stories

  1. The long road to calibrated prediction uncertainty in computational chemistry

    Article • The Journal of Chemical Physics, March 2022, American Institute of Physics

    Pascal PERNOT

  2. Corrigendum: Impact of non-normal error distributions on the benchmarking and ranking of quantum machine learning models (2020 Mach. Learn.: Sci. Technol. 1 035011)

    Article • Machine Learning Science and Technology, December 2020, Institute of Physics Publishing

    Pascal PERNOT

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

    Article • The Journal of Chemical Physics, October 2020, American Institute of Physics

    Pascal PERNOT

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

    Article • Machine Learning Science and Technology, June 2020, Institute of Physics Publishing

    Pascal PERNOT

  5. One Way Traffic: Base‐to‐Backbone Hole Transfer in Nucleoside Phosphorodithioate

    Article • Chemistry - A European Journal, June 2020, Wiley

    Pascal PERNOT

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

    Article • The Astrophysical Journal, May 2020, American Astronomical Society

    Director UCL CSED Giovanna Tinetti, Pascal PERNOT

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

    Article • The Journal of Chemical Physics, April 2020, American Institute of Physics

    Pascal PERNOT

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

    Article • The Journal of Chemical Physics, April 2020, American Institute of Physics

    Pascal PERNOT

  9. Acknowledging User Requirements for Accuracy in Computational Chemistry Benchmarks

    Article • Zeitschrift für anorganische und allgemeine Chemie, April 2020, Wiley

    Pascal PERNOT

  10. Bayesian calibration of force fields for molecular simulations

    Article • January 2020, Elsevier

    Pascal PERNOT

  11. Low‐Pressure EUV Photochemical Experiments: Insight on the Ion Chemistry Occurring in Titan's Atmosphere

    Article • Journal of Geophysical Research Space Physics, November 2019, American Geophysical Union (AGU)

    Pascal PERNOT

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

    Article • PLoS ONE, August 2019, PLOS

    Pascal PERNOT

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

    Article • The Journal of Physical Chemistry B, July 2019, American Chemical Society (ACS)

    Pascal PERNOT

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

    Article • The Journal of Chemical Physics, June 2019, American Institute of Physics

    Pascal PERNOT

  15. In situ investigation of neutrals involved in the formation of Titan tholins

    Article • Icarus, January 2019, Elsevier

    Pascal PERNOT

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

    Article • The Journal of Physical Chemistry Letters, August 2018, American Chemical Society (ACS)

    Pascal PERNOT

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

    Article • The Journal of Chemical Physics, June 2018, American Institute of Physics

    Pascal PERNOT

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

    Article • The Journal of Physical Chemistry B, June 2018, American Chemical Society (ACS)

    Pascal PERNOT

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

    Article • Journal of Mass Spectrometry, February 2018, Wiley

    Pascal PERNOT

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

    Article • Physical Chemistry Chemical Physics, January 2018, Royal Society of Chemistry

    Pascal PERNOT

  21. The parameter uncertainty inflation fallacy

    Article • The Journal of Chemical Physics, September 2017, American Institute of Physics

    Pascal PERNOT

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

    Article • The Journal of Physical Chemistry B, July 2017, American Chemical Society (ACS)

    Pascal PERNOT

  23. Comment on “Calculating the Confidence and Prediction Limits of a Rate Constant at a Given Temperature from an Arrhenius Equation Using Excel”

    Article • Journal of Chemical Education, July 2017, American Chemical Society (ACS)

    Pascal PERNOT

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

    Article • AIChE Journal, May 2017, Wiley

    Pascal PERNOT

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

    Article • Journal of Molecular Modeling, February 2017, Springer Science + Business Media

    Pascal PERNOT, Neil Qiang Su

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

    Article • Physical Chemistry Chemical Physics, January 2017, Royal Society of Chemistry

    Pascal PERNOT

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

    Article • The Journal of Physical Chemistry A, August 2016, American Chemical Society (ACS)

    Pascal PERNOT

  28. On the Use of Benchmarks for Multiple Properties

    Article • Computation, April 2016, MDPI AG

    Pascal PERNOT

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

    Article • Journal of the American Chemical Society, February 2016, American Chemical Society (ACS)

    Pascal PERNOT

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

    Article • The Journal of Physical Chemistry B, January 2016, American Chemical Society (ACS)

    Pascal PERNOT

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

    Article • The Journal of Physical Chemistry A, May 2015, American Chemical Society (ACS)

    Dr Bartolomeo Civalleri, Pascal PERNOT

  32. Electron-Induced Growth Mechanism of Conducting Polymers: A Coupled Experimental and Computational Investigation

    Article • The Journal of Physical Chemistry B, April 2015, American Chemical Society (ACS)

    Pascal PERNOT

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

    Article • Earth and Planetary Science Letters, October 2014, Elsevier

    Pascal PERNOT

  34. Modeling of synchrotron-based laboratory simulations of Titan’s ionospheric photochemistry

    Article • GeoResJ, March 2014, Elsevier

    Pascal PERNOT

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

    Article • The Journal of Physical Chemistry Letters, December 2013, American Chemical Society (ACS)

    Pascal PERNOT

  36. Reduction of Earth Alkaline Metal Salts in THF Solution Studied by Picosecond Pulse Radiolysis

    Article • The Journal of Physical Chemistry A, December 2013, American Chemical Society (ACS)

    Pascal PERNOT

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

    Article • Journal of Computational Chemistry, October 2013, Wiley

    Pascal PERNOT

  38. Titan's atmosphere simulation experiment using continuum UV-VUV synchrotron radiation

    Article • Journal of Geophysical Research Planets, April 2013, American Geophysical Union (AGU)

    Pascal PERNOT

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

    Article • Icarus, March 2013, Elsevier

    Pascal PERNOT

  40. CRITICAL REVIEW OF N, N + , N + 2 , N ++ , And N ++ 2 ...

    Article • The Astrophysical Journal Supplement Series, January 2013, Institute of Physics Publishing

    Pascal PERNOT, Paolo Tosi

  41. Oxidation of Bromide Ions by Hydroxyl Radicals: Spectral Characterization of the Intermediate BrOH•–

    Article • The Journal of Physical Chemistry A, January 2013, American Chemical Society (ACS)

    Pascal PERNOT

  42. Nitrogen in Titan’s Atmospheric Aerosol Factory

    Article • January 2013, Springer Science + Business Media

    Pascal PERNOT

  43. Picosecond Pulse Radiolysis Study on the Distance Dependent Reaction of the Solvated Electron with Organic Molecules in Ethylene Glycol

    Article • The Journal of Physical Chemistry A, November 2012, American Chemical Society (ACS)

    Pascal PERNOT

  44. Picosecond Pulse Radiolysis Study of Highly Concentrated Nitric Acid Solutions: Formation Mechanism of NO3•Radical

    Article • The Journal of Physical Chemistry A, June 2012, American Chemical Society (ACS)

    Pascal PERNOT

  45. Statistical Analysis of Ion Mobility Spectrometry. II. Adaptively Biased Methods and Shape Correlations

    Article • Journal of the American Society for Mass Spectrometry, May 2012, American Chemical Society (ACS)

    Pascal PERNOT

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

    Article • Icarus, May 2012, Elsevier

    Pascal PERNOT

  47. Volatile products controlling Titan’s tholins production

    Article • Icarus, May 2012, Elsevier

    Pascal PERNOT

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

    Article • Icarus, April 2012, Elsevier

    Pascal PERNOT

  49. A KINETIC DATABASE FOR ASTROCHEMISTRY (KIDA)

    Article • The Astrophysical Journal Supplement Series, March 2012, Institute of Physics Publishing

    Pascal PERNOT

  50. Comprehensive data analysis of femtosecond transient absorption spectra: A review

    Article • Journal of Photochemistry and Photobiology C Photochemistry Reviews, March 2012, Elsevier

    Pascal PERNOT

  51. Photochemistry simulation of planetary atmosphere using synchrotron radiation at soleil. Application to Titan’s atmosphere

    Article • EAS Publications Series, January 2012, EDP Sciences

    Pascal PERNOT

  52. Time-Dependent Radiolytic Yield of OH•Radical Studied by Picosecond Pulse Radiolysis

    Article • The Journal of Physical Chemistry A, November 2011, American Chemical Society (ACS)

    Pascal PERNOT

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

    Article • Journal of Physics Conference Series, July 2011, Institute of Physics Publishing

    Pascal PERNOT

  54. 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”...

    Article • The Journal of Chemical Physics, April 2011, American Institute of Physics

    Pascal PERNOT

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

    Article • The Journal of Chemical Physics, February 2011, American Institute of Physics

    Pascal PERNOT

  56. Distance Dependence of the Reaction Rate for the Reduction of Metal Cations by Solvated Electrons: A Picosecond Pulse Radiolysis Study

    Article • The Journal of Physical Chemistry A, November 2010, American Chemical Society (ACS)

    Pascal PERNOT

  57. Knowledge-based probabilistic representations of branching ratios in chemical networks: The case of dissociative recombinations

    Article • The Journal of Chemical Physics, October 2010, American Institute of Physics

    Pascal PERNOT

  58. Reaction Networks for Interstellar Chemical Modelling: Improvements and Challenges

    Article • Space Science Reviews, October 2010, Springer Science + Business Media

    Pascal PERNOT

  59. Determination of the Absolute Photoionization Cross Sections of CH3and I Produced from a Pyrolysis Source, by Combined Synchrotron and Vacuum Ultraviolet Laser Studies†

    Article • The Journal of Physical Chemistry A, March 2010, American Chemical Society (ACS)

    Pascal PERNOT

  60. Tholinomics—Chemical Analysis of Nitrogen-Rich Polymers

    Article • Analytical Chemistry, February 2010, American Chemical Society (ACS)

    Pascal PERNOT

  61. Photochemical modeling of Titan atmosphere at the “10 percent uncertainty horizon”

    Article • Faraday Discussions, January 2010, Royal Society of Chemistry

    Pascal PERNOT

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

    Article • Advances in Space Research, January 2010, Elsevier

    Pascal PERNOT

  63. Knowledge-based probabilistic representations of branching ratios in chemical networks

    Article • Procedia - Social and Behavioral Sciences, January 2010, Elsevier

    Pascal PERNOT

  64. Solvated Electron Scavenging by Metal Cations: A Microscopic Picture Derived from the Transient Effect

    Article • January 2010, Optical Society of America (OSA)

    Pascal PERNOT

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

    Article • The Journal of Physical Chemistry A, October 2009, American Chemical Society (ACS)

    Pascal PERNOT

  66. Laboratory Studies of Molecular Growth in the Titan Ionosphere†

    Article • The Journal of Physical Chemistry A, October 2009, American Chemical Society (ACS)

    Pascal PERNOT

  67. Complex Fluorescence of the Cyan Fluorescent Protein: Comparisons with the H148D Variant and Consequences for Quantitative Cell Imaging†

    Article • Biochemistry, November 2008, American Chemical Society (ACS)

    Pascal PERNOT

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

    Article • Planetary and Space Science, November 2008, Elsevier

    Pascal PERNOT

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

    Article • Planetary and Space Science, November 2008, Elsevier

    Pascal PERNOT

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

    Article • International Journal of Chemical Kinetics, November 2008, Wiley

    Pascal PERNOT

  71. Comparison of solvation dynamics of electrons in four polyols

    Article • Radiation Physics and Chemistry, October 2008, Elsevier

    Pascal PERNOT

  72. Formation and solvation dynamics of electrons in polyols

    Article • Journal of Molecular Liquids, June 2008, Elsevier

    Pascal PERNOT

  73. Solvation Dynamics of Electron Produced by Two-Photon Ionization of Liquid Polyols. III. Glycerol

    Article • The Journal of Physical Chemistry A, March 2008, American Chemical Society (ACS)

    Pascal PERNOT

  74. Influence of neutral transport on ion chemistry uncertainties in Titan ionosphere

    Article • Icarus, December 2007, Elsevier

    Pascal PERNOT

  75. Ex Vivo Fluorescence Imaging of Normal and Malignant Urothelial Cells to Enhance Early Diagnosis

    Article • Photochemistry and Photobiology, September 2007, Wiley

    Dr Romain Briandet, Pascal PERNOT

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

    Article • Free Radical Biology and Medicine, July 2007, Elsevier

    Pascal PERNOT

  77. Solvation Dynamics of Electron Produced by Two-Photon Ionization of Liquid Polyols. II. Propanediols

    Article • The Journal of Physical Chemistry A, June 2007, American Chemical Society (ACS)

    Pascal PERNOT

  78. Modeling of Branching Ratio Uncertainty in Chemical Networks by Dirichlet Distributions

    Article • The Journal of Physical Chemistry A, May 2007, American Chemical Society (ACS)

    Pascal PERNOT

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

    Article • Nuclear Science and Techniques, February 2007, Elsevier

    Pascal PERNOT

  80. Uncertainty analysis of bimolecular reactions in Titan ionosphere chemistry model

    Article • Planetary and Space Science, January 2007, Elsevier

    Pascal PERNOT

  81. Mechanism of C−O Activation in Dimethoxyethane Cationic Iron Complexes

    Article • The Journal of Physical Chemistry A, August 2006, American Chemical Society (ACS)

    Pascal PERNOT

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

    Article • Chemical Physics Letters, May 2006, Elsevier

    Pascal PERNOT

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

    Article • The Journal of Physical Chemistry A, February 2006, American Chemical Society (ACS)

    Pascal PERNOT

  84. Formation and geminate recombination of solvated electron upon two-photon ionisation of ethylene glycol

    Article • Chemical Physics Letters, August 2004, Elsevier

    Pascal PERNOT

  85. Pulse Radiolysis Study of Solvated Electron Pairing with Alkaline Earth Metals in Tetrahydrofuran. 3. Splitting of p-Like Excited States of Solvated Electron Perturbed by Metal Cations

    Article • The Journal of Physical Chemistry A, February 2004, American Chemical Society (ACS)

    Pascal PERNOT

  86. Structural dynamics and reactivity of a cationic mono(acridyl)bis(arginyl)porphyrin: A spectroscopic study down to femtoseconds

    Article • Physical Chemistry Chemical Physics, January 2004, Royal Society of Chemistry

    Pascal PERNOT

  87. Solvated Electron Pairing with Earth Alkaline Metals in THF 2Reactivity of the (MgII, es-) Pair with Aromatic and Halogenated Hydrocarbon Compounds

    Article • The Journal of Physical Chemistry A, August 2003, American Chemical Society (ACS)

    Pascal PERNOT

  88. Solvated Electron Pairing with Earth Alkaline Metals in THF. 1. Formation and Structure of the Pair with Divalent Magnesium

    Article • The Journal of Physical Chemistry A, March 2003, American Chemical Society (ACS)

    Pascal PERNOT

  89. Development of a transferable guest–host force field for adsorption of hydrocarbons in zeolites : I. Reinvestigation of alkane adsorption in silicalite by grand canonical Monte Carlo simulation

    Article • Physical Chemistry Chemical Physics, January 2003, Royal Society of Chemistry

    Pascal PERNOT

  90. Successive reactions of iron carbonyl cations with dimethyl ether: direct cleavage versus rearrangement

    Article • Physical Chemistry Chemical Physics, April 2002, Royal Society of Chemistry

    Pascal PERNOT

  91. Influence de l’énergie interne sur la réactivité de l’ion Fe(CO)2+ avec le diméthyléther, étudiée dans un spectromètre de masse FT–ICR

    Article • Comptes Rendus Chimie, February 2002, Elsevier

    Pascal PERNOT

  92. Camptothecins–guanine interactions: mechanism of charge transfer reaction upon photoactivation

    Article • Chemical Physics, January 2002, Elsevier

    Pascal PERNOT

  93. Redox Kinetics of Chini-Type Platinum Carbonyl Clusters Studied by Time-Resolved Pulse Radiolysis

    Article • The Journal of Physical Chemistry A, June 2001, American Chemical Society (ACS)

    Pascal PERNOT

  94. Spectroscopy and photophysics of styrylquinoline-type HIV-1 integrase inhibitors and its oxidized forms studied by steady state and time resolved absorption and fluorescence

    Article • Physical Chemistry Chemical Physics, January 2001, Royal Society of Chemistry

    Pascal PERNOT

  95. Influence of the internal excitation of FeCO+ on its reactivity with O2 observed in Fourier Transform-ICR cell

    Article • Chemical Physics Letters, January 2001, Elsevier

    Pascal PERNOT

  96. Dose rate effect on size of CdS clusters induced by irradiation

    Article • Radiation Physics and Chemistry, July 2000, Elsevier

    Pascal PERNOT

  97. Successive reactions of iron carbonyl cations with methanol

    Article • International Journal of Mass Spectrometry, June 2000, Elsevier

    Pascal PERNOT

  98. Base-specific Photocleavage of DNA Induced by Pazelliptine Sensitization: Study of the Mechanism by Time-resolved Absorption and Fluorescence

    Article • Photochemistry and Photobiology, December 1999, Wiley

    Pascal PERNOT

  99. Spectroscopic and photophysical study of an anthryl probe: DNA binding and chiral recognition

    Article • Journal of the Chemical Society Perkin Transactions 2, January 1999, Royal Society of Chemistry

    Pascal PERNOT

  100. Theoretical study of the diffusion of large molecules in micro-heterogeneous media. The Smoluchovski approach

    Article • Chemical Physics, December 1993, Elsevier

    Pascal PERNOT

  101. Quantum time-dependent treatment of molecular collisions: scattering of He by H2(B1Σ+u)

    Article • Computer Physics Communications, February 1991, Elsevier

    Pascal PERNOT

  102. Quantum time-dependent study of the scattering of He by H2(B 1Σ+u)

    Article • Chemical Physics Letters, November 1989, Elsevier

    Pascal PERNOT

  103. Transfer of electronic excitation: The Arh system

    Article • Chemical Physics, May 1985, Elsevier

    Pascal PERNOT

  104. Valence-bond calculations with polarized atomic orbitals

    Article • Chemical Physics, November 1984, Elsevier

    Pascal PERNOT