All Stories

  1. The long road to calibrated prediction uncertainty in computational chemistry
  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)
  3. Erratum: Probabilistic performance estimators for computational chemistry methods: Systematic improvement probability and ranking probability matrix. I. Theory [J. Chem. Phys. 152, 164108 (2020)]
  4. Impact of non-normal error distributions on the benchmarking and ranking of Quantum Machine Learning models
  5. One Way Traffic: Base‐to‐Backbone Hole Transfer in Nucleoside Phosphorodithioate
  6. Ions in the Thermosphere of Exoplanets: Observable Constraints Revealed by Innovative Laboratory Experiments
  7. Probabilistic performance estimators for computational chemistry methods: Systematic improvement probability and ranking probability matrix. I. Theory
  8. Probabilistic performance estimators for computational chemistry methods: Systematic improvement probability and ranking probability matrix. II. Applications
  9. Acknowledging User Requirements for Accuracy in Computational Chemistry Benchmarks
  10. Bayesian calibration of force fields for molecular simulations
  11. Low‐Pressure EUV Photochemical Experiments: Insight on the Ion Chemistry Occurring in Titan's Atmosphere
  12. Quantitative measures of corneal transparency, derived from objective analysis of depth-resolved corneal images, demonstrated with full-field optical coherence tomographic microscopy
  13. Mechanism of (SCN)2·– Formation and Decay in Neutral and Basic KSCN Solution under Irradiation from a Pico- to Microsecond Range
  14. Erratum: “Probabilistic performance estimators for computational chemistry methods: The empirical cumulative distribution function of absolute errors” [J. Chem. Phys. 148, 241707 (2018)]
  15. In situ investigation of neutrals involved in the formation of Titan tholins
  16. Ultrafast Electron Attachment and Hole Transfer Following Ionizing Radiation of Aqueous Uridine Monophosphate
  17. Probabilistic performance estimators for computational chemistry methods: The empirical cumulative distribution function of absolute errors
  18. Picosecond Pulse Radiolysis Study on the Radiation-Induced Reactions in Neat Tributyl Phosphate
  19. Oxygen anion (O− ) and hydroxide anion (HO− ) reactivity with a series of old and new refrigerants
  20. Direct observation of the oxidation of DNA bases by phosphate radicals formed under radiation: a model of the backbone-to-base hole transfer
  21. The parameter uncertainty inflation fallacy
  22. Observation and Simulation of Transient Anion Oligomers (LiClO4)n– (n = 1–4) in Diethyl Carbonate LiClO4 Solutions
  23. Comment on “Calculating the Confidence and Prediction Limits of a Rate Constant at a Given Temperature from an Arrhenius Equation Using Excel”
  24. A critical review of statistical calibration/prediction models handling data inconsistency and model inadequacy
  25. When does a functional correctly describe both the structure and the energy of the transition state?
  26. Effect of the solvation state of electron in dissociative electron attachment reaction in aqueous solutions
  27. Molecular Isomer Identification of Titan’s Tholins Organic Aerosols by Photoelectron/Photoion Coincidence Spectroscopy Coupled to VUV Synchrotron Radiation
  28. On the Use of Benchmarks for Multiple Properties
  29. Energetics of Photoinduced Charge Migration within the Tryptophan Tetrad of an Animal (6–4) Photolyase
  30. Identification of Transient Radical Anions (LiClO4)n– (n = 1–3) in THF Solutions: Experimental and Theoretical Investigation on Electron Localization in Oligomers
  31. Prediction Uncertainty of Density Functional Approximations for Properties of Crystals with Cubic Symmetry
  32. Electron-Induced Growth Mechanism of Conducting Polymers: A Coupled Experimental and Computational Investigation
  33. Nitrogen incorporation in Titan's tholins inferred by high resolution orbitrap mass spectrometry and gas chromatography–mass spectrometry
  34. Modeling of synchrotron-based laboratory simulations of Titan’s ionospheric photochemistry
  35. Reactivity of the Strongest Oxidizing Species in Aqueous Solutions: The Short-Lived Radical Cation H2O•+
  36. Reduction of Earth Alkaline Metal Salts in THF Solution Studied by Picosecond Pulse Radiolysis
  37. Calibration of forcefields for molecular simulation: Sequential design of computer experiments for building cost-efficient kriging metamodels
  38. Titan's atmosphere simulation experiment using continuum UV-VUV synchrotron radiation
  39. Impact of a new wavelength-dependent representation of methane photolysis branching ratios on the modeling of Titan’s atmospheric photochemistry
  40. CRITICAL REVIEW OF N, N + , N + 2 , N ++ , And N ++ 2 ...
  41. Oxidation of Bromide Ions by Hydroxyl Radicals: Spectral Characterization of the Intermediate BrOH•–
  42. Nitrogen in Titan’s Atmospheric Aerosol Factory
  43. Picosecond Pulse Radiolysis Study on the Distance Dependent Reaction of the Solvated Electron with Organic Molecules in Ethylene Glycol
  44. Picosecond Pulse Radiolysis Study of Highly Concentrated Nitric Acid Solutions: Formation Mechanism of NO3•Radical
  45. Statistical Analysis of Ion Mobility Spectrometry. II. Adaptively Biased Methods and Shape Correlations
  46. Production of neutral species in Titan’s ionosphere through dissociative recombination of ions
  47. Volatile products controlling Titan’s tholins production
  48. Null Variance Altitudes for the photolysis rate constants of species with barometric distribution: Illustration on Titan upper atmosphere modeling
  50. Comprehensive data analysis of femtosecond transient absorption spectra: A review
  51. Photochemistry simulation of planetary atmosphere using synchrotron radiation at soleil. Application to Titan’s atmosphere
  52. Time-Dependent Radiolytic Yield of OH•Radical Studied by Picosecond Pulse Radiolysis
  53. Probabilistic representations of partial branching ratios: bridging the gap between experiments and chemical models
  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”...
  55. Statistical approaches to forcefield calibration and prediction uncertainty in molecular simulation
  56. Distance Dependence of the Reaction Rate for the Reduction of Metal Cations by Solvated Electrons: A Picosecond Pulse Radiolysis Study
  57. Knowledge-based probabilistic representations of branching ratios in chemical networks: The case of dissociative recombinations
  58. Reaction Networks for Interstellar Chemical Modelling: Improvements and Challenges
  59. Determination of the Absolute Photoionization Cross Sections of CH3and I Produced from a Pyrolysis Source, by Combined Synchrotron and Vacuum Ultraviolet Laser Studies†
  60. Tholinomics—Chemical Analysis of Nitrogen-Rich Polymers
  61. Photochemical modeling of Titan atmosphere at the “10 percent uncertainty horizon”
  62. Comparison of methods for the determination of key reactions in chemical systems: Application to Titan’s atmosphere
  63. Knowledge-based probabilistic representations of branching ratios in chemical networks
  64. Solvated Electron Scavenging by Metal Cations: A Microscopic Picture Derived from the Transient Effect
  65. How Measurements of Rate Coefficients at Low Temperature Increase the Predictivity of Photochemical Models of Titan’s Atmosphere†
  66. Laboratory Studies of Molecular Growth in the Titan Ionosphere†
  67. Complex Fluorescence of the Cyan Fluorescent Protein: Comparisons with the H148D Variant and Consequences for Quantitative Cell Imaging†
  68. Epistemic bimodality and kinetic hypersensitivity in photochemical models of Titan's atmosphere
  69. Sensitivity of a Titan ionospheric model to the ion-molecule reaction parameters
  70. Toward a reduction of the bimolecular reaction model for titan's ionosphere
  71. Comparison of solvation dynamics of electrons in four polyols
  72. Formation and solvation dynamics of electrons in polyols
  73. Solvation Dynamics of Electron Produced by Two-Photon Ionization of Liquid Polyols. III. Glycerol
  74. Influence of neutral transport on ion chemistry uncertainties in Titan ionosphere
  75. Ex Vivo Fluorescence Imaging of Normal and Malignant Urothelial Cells to Enhance Early Diagnosis
  76. Superoxide radical anions protect enkephalin from oxidation if the amine group is blocked
  77. Solvation Dynamics of Electron Produced by Two-Photon Ionization of Liquid Polyols. II. Propanediols
  78. Modeling of Branching Ratio Uncertainty in Chemical Networks by Dirichlet Distributions
  79. Kinetics study of the solvated electron decay in THF using laser-synchronised picosecond electron pulse
  80. Uncertainty analysis of bimolecular reactions in Titan ionosphere chemistry model
  81. Mechanism of C−O Activation in Dimethoxyethane Cationic Iron Complexes
  82. Geminate recombination measurements of solvated electron in THF using laser-synchronized picosecond electron pulse
  83. Solvation Dynamics of the Electron Produced by Two-Photon Ionization of Liquid Polyols. 1. Ethylene Glycol
  84. Formation and geminate recombination of solvated electron upon two-photon ionisation of ethylene glycol
  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
  86. Structural dynamics and reactivity of a cationic mono(acridyl)bis(arginyl)porphyrin: A spectroscopic study down to femtoseconds
  87. Solvated Electron Pairing with Earth Alkaline Metals in THF 2Reactivity of the (MgII, es-) Pair with Aromatic and Halogenated Hydrocarbon Compounds
  88. Solvated Electron Pairing with Earth Alkaline Metals in THF. 1. Formation and Structure of the Pair with Divalent Magnesium
  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
  90. Successive reactions of iron carbonyl cations with dimethyl ether: direct cleavage versus rearrangement
  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
  92. Camptothecins–guanine interactions: mechanism of charge transfer reaction upon photoactivation
  93. Redox Kinetics of Chini-Type Platinum Carbonyl Clusters Studied by Time-Resolved Pulse Radiolysis
  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
  95. Influence of the internal excitation of FeCO+ on its reactivity with O2 observed in Fourier Transform-ICR cell
  96. Dose rate effect on size of CdS clusters induced by irradiation
  97. Successive reactions of iron carbonyl cations with methanol
  98. Base-specific Photocleavage of DNA Induced by Pazelliptine Sensitization: Study of the Mechanism by Time-resolved Absorption and Fluorescence
  99. Spectroscopic and photophysical study of an anthryl probe: DNA binding and chiral recognition
  100. Theoretical study of the diffusion of large molecules in micro-heterogeneous media. The Smoluchovski approach
  101. Quantum time-dependent treatment of molecular collisions: scattering of He by H2(B1Σ+u)
  102. Quantum time-dependent study of the scattering of He by H2(B 1Σ+u)
  103. Transfer of electronic excitation: The Arh system
  104. Valence-bond calculations with polarized atomic orbitals