All Stories

  1. Calibration in machine learning uncertainty quantification: Beyond consistency to target adaptivity
  2. A new method for in vivo assessment of corneal transparency using spectral-domain OCT
  3. Objective characterisation of corneal transparency by analysis of clinical SD-OCT Images
  4. A Novel Pump–Pump–Probe Resonance Raman Approach Featuring Light-Induced Charge Accumulation on a Model Photosystem
  5. Adjusting the band gap of CsPbBr3−yXy (X = Cl, I) for optimal interfacial charge transfer and enhanced photocatalytic hydrogen generation
  6. Prediction uncertainty validation for computational chemists
  7. Sensitivity analysis and uncertainty propagation for SMA-TB potentials
  8. A missing link in the nitrogen-rich organic chain on Titan
  9. DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science
  10. The long road to calibrated prediction uncertainty in computational chemistry
  11. Should We Gain Confidence from the Similarity of Results between Methods?
  12. 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
  13. DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science
  14. Objective assessment of corneal transparency in the clinical setting: correction of acquisition artifacts in SD-OCT images and application to normal corneas
  15. Ion-driven organic chemistry for Titan-like atmospheres: Implications for N-dominated super-Earth exoplanets
  16. Using the Gini coefficient to characterize the shape of computational chemistry error distributions
  17. Anisotropic Time-Resolved Dynamics of Crystal Growth Induced by a Single Laser Pulse Nucleation
  18. Corrigendum: Impact of non-normal error distributions on the benchmarking and ranking of quantum machine learning models (2020 Mach. Learn.: Sci. Technol. 1 035011)
  19. Erratum: Probabilistic performance estimators for computational chemistry methods: Systematic improvement probability and ranking probability matrix. I. Theory [J. Chem. Phys. 152, 164108 (2020)]
  20. Impact of non-normal error distributions on the benchmarking and ranking of Quantum Machine Learning models
  21. One Way Traffic: Base‐to‐Backbone Hole Transfer in Nucleoside Phosphorodithioate
  22. One Way Traffic: Base‐to‐Backbone Hole Transfer in Nucleoside Phosphorodithioate
  23. Ions in the Thermosphere of Exoplanets: Observable Constraints Revealed by Innovative Laboratory Experiments
  24. Probabilistic performance estimators for computational chemistry methods: Systematic improvement probability and ranking probability matrix. I. Theory
  25. Probabilistic performance estimators for computational chemistry methods: Systematic improvement probability and ranking probability matrix. II. Applications
  26. Acknowledging User Requirements for Accuracy in Computational Chemistry Benchmarks
  27. Bayesian calibration of force fields for molecular simulations
  28. Low‐Pressure EUV Photochemical Experiments: Insight on the Ion Chemistry Occurring in Titan's Atmosphere
  29. Quantitative measures of corneal transparency, derived from objective analysis of depth-resolved corneal images, demonstrated with full-field optical coherence tomographic microscopy
  30. Objective and quantitative analysis of corneal transparency with clinical spectral-domain optical coherence tomography
  31. Mechanism of (SCN)2·– Formation and Decay in Neutral and Basic KSCN Solution under Irradiation from a Pico- to Microsecond Range
  32. Erratum: “Probabilistic performance estimators for computational chemistry methods: The empirical cumulative distribution function of absolute errors” [J. Chem. Phys. 148, 241707 (2018)]
  33. In situ investigation of neutrals involved in the formation of Titan tholins
  34. Quantitative Measures of Corneal Transparency, Derived from Objective Analysis of Stromal Light Backscattering with Full-Field Optical Coherence Tomography
  35. Ultrafast Electron Attachment and Hole Transfer Following Ionizing Radiation of Aqueous Uridine Monophosphate
  36. Probabilistic performance estimators for computational chemistry methods: The empirical cumulative distribution function of absolute errors
  37. Picosecond Pulse Radiolysis Study on the Radiation-Induced Reactions in Neat Tributyl Phosphate
  38. Oxygen anion (O− ) and hydroxide anion (HO− ) reactivity with a series of old and new refrigerants
  39. Direct observation of the oxidation of DNA bases by phosphate radicals formed under radiation: a model of the backbone-to-base hole transfer
  40. The parameter uncertainty inflation fallacy
  41. Observation and Simulation of Transient Anion Oligomers (LiClO4)n– (n = 1–4) in Diethyl Carbonate LiClO4 Solutions
  42. Comment on “Calculating the Confidence and Prediction Limits of a Rate Constant at a Given Temperature from an Arrhenius Equation Using Excel”
  43. A critical review of statistical calibration/prediction models handling data inconsistency and model inadequacy
  44. When does a functional correctly describe both the structure and the energy of the transition state?
  45. Effect of the solvation state of electron in dissociative electron attachment reaction in aqueous solutions
  46. Molecular Isomer Identification of Titan’s Tholins Organic Aerosols by Photoelectron/Photoion Coincidence Spectroscopy Coupled to VUV Synchrotron Radiation
  47. On the Use of Benchmarks for Multiple Properties
  48. Energetics of Photoinduced Charge Migration within the Tryptophan Tetrad of an Animal (6–4) Photolyase
  49. Identification of Transient Radical Anions (LiClO4)n– (n = 1–3) in THF Solutions: Experimental and Theoretical Investigation on Electron Localization in Oligomers
  50. Prediction Uncertainty of Density Functional Approximations for Properties of Crystals with Cubic Symmetry
  51. Electron-Induced Growth Mechanism of Conducting Polymers: A Coupled Experimental and Computational Investigation
  52. Dissociative recombination exalts molecular growth in N2/CH4plasmas
  53. Model’s output variance can increase when input variance decreases: a sensitivity analysis paradox?
  54. Model’s output variance can increase when input variance decreases: a sensitivity analysis paradox?
  55. Nitrogen incorporation in Titan's tholins inferred by high resolution orbitrap mass spectrometry and gas chromatography–mass spectrometry
  56. Modeling of synchrotron-based laboratory simulations of Titan’s ionospheric photochemistry
  57. Reactivity of the Strongest Oxidizing Species in Aqueous Solutions: The Short-Lived Radical Cation H2O•+
  58. Reduction of Earth Alkaline Metal Salts in THF Solution Studied by Picosecond Pulse Radiolysis
  59. Calibration of forcefields for molecular simulation: Sequential design of computer experiments for building cost-efficient kriging metamodels
  60. Titan's atmosphere simulation experiment using continuum UV-VUV synchrotron radiation
  61. Impact of a new wavelength-dependent representation of methane photolysis branching ratios on the modeling of Titan’s atmospheric photochemistry
  62. CRITICAL REVIEW OF N, N + , N + 2 , N ++ , And N ++ 2 ...
  63. Oxidation of Bromide Ions by Hydroxyl Radicals: Spectral Characterization of the Intermediate BrOH•–
  64. Nitrogen in Titan’s Atmospheric Aerosol Factory
  65. Picosecond Pulse Radiolysis Study on the Distance Dependent Reaction of the Solvated Electron with Organic Molecules in Ethylene Glycol
  66. Picosecond Pulse Radiolysis Study of Highly Concentrated Nitric Acid Solutions: Formation Mechanism of NO3•Radical
  67. Statistical Analysis of Ion Mobility Spectrometry. II. Adaptively Biased Methods and Shape Correlations
  68. Production of neutral species in Titan’s ionosphere through dissociative recombination of ions
  69. Volatile products controlling Titan’s tholins production
  70. Null Variance Altitudes for the photolysis rate constants of species with barometric distribution: Illustration on Titan upper atmosphere modeling
  71. A KINETIC DATABASE FOR ASTROCHEMISTRY (KIDA)
  72. Comprehensive data analysis of femtosecond transient absorption spectra: A review
  73. Photochemistry simulation of planetary atmosphere using synchrotron radiation at soleil. Application to Titan’s atmosphere
  74. Time-Dependent Radiolytic Yield of OH•Radical Studied by Picosecond Pulse Radiolysis
  75. Probabilistic representations of partial branching ratios: bridging the gap between experiments and chemical models
  76. 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”...
  77. Statistical approaches to forcefield calibration and prediction uncertainty in molecular simulation
  78. Distance Dependence of the Reaction Rate for the Reduction of Metal Cations by Solvated Electrons: A Picosecond Pulse Radiolysis Study
  79. Knowledge-based probabilistic representations of branching ratios in chemical networks: The case of dissociative recombinations
  80. Reaction Networks for Interstellar Chemical Modelling: Improvements and Challenges
  81. Determination of the Absolute Photoionization Cross Sections of CH3and I Produced from a Pyrolysis Source, by Combined Synchrotron and Vacuum Ultraviolet Laser Studies†
  82. Tholinomics—Chemical Analysis of Nitrogen-Rich Polymers
  83. Photochemical modeling of Titan atmosphere at the “10 percent uncertainty horizon”
  84. Comparison of methods for the determination of key reactions in chemical systems: Application to Titan’s atmosphere
  85. Knowledge-based probabilistic representations of branching ratios in chemical networks
  86. Solvated Electron Scavenging by Metal Cations: A Microscopic Picture Derived from the Transient Effect
  87. How Measurements of Rate Coefficients at Low Temperature Increase the Predictivity of Photochemical Models of Titan’s Atmosphere†
  88. Laboratory Studies of Molecular Growth in the Titan Ionosphere†
  89. Complex Fluorescence of the Cyan Fluorescent Protein: Comparisons with the H148D Variant and Consequences for Quantitative Cell Imaging†
  90. Epistemic bimodality and kinetic hypersensitivity in photochemical models of Titan's atmosphere
  91. Sensitivity of a Titan ionospheric model to the ion-molecule reaction parameters
  92. Toward a reduction of the bimolecular reaction model for titan's ionosphere
  93. Comparison of solvation dynamics of electrons in four polyols
  94. Formation and solvation dynamics of electrons in polyols
  95. Solvation Dynamics of Electron Produced by Two-Photon Ionization of Liquid Polyols. III. Glycerol
  96. Influence of neutral transport on ion chemistry uncertainties in Titan ionosphere
  97. Ex Vivo Fluorescence Imaging of Normal and Malignant Urothelial Cells to Enhance Early Diagnosis
  98. Superoxide radical anions protect enkephalin from oxidation if the amine group is blocked
  99. Solvation Dynamics of Electron Produced by Two-Photon Ionization of Liquid Polyols. II. Propanediols
  100. Modeling of Branching Ratio Uncertainty in Chemical Networks by Dirichlet Distributions
  101. Kinetics study of the solvated electron decay in THF using laser-synchronised picosecond electron pulse
  102. Uncertainty analysis of bimolecular reactions in Titan ionosphere chemistry model
  103. Mechanism of C−O Activation in Dimethoxyethane Cationic Iron Complexes
  104. Geminate recombination measurements of solvated electron in THF using laser-synchronized picosecond electron pulse
  105. Solvation Dynamics of the Electron Produced by Two-Photon Ionization of Liquid Polyols. 1. Ethylene Glycol
  106. Formation and geminate recombination of solvated electron upon two-photon ionisation of ethylene glycol
  107. 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
  108. Structural dynamics and reactivity of a cationic mono(acridyl)bis(arginyl)porphyrin: A spectroscopic study down to femtoseconds
  109. Solvated Electron Pairing with Earth Alkaline Metals in THF 2Reactivity of the (MgII, es-) Pair with Aromatic and Halogenated Hydrocarbon Compounds
  110. Solvated Electron Pairing with Earth Alkaline Metals in THF. 1. Formation and Structure of the Pair with Divalent Magnesium
  111. 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
  112. Successive reactions of iron carbonyl cations with dimethyl ether: direct cleavage versus rearrangement
  113. 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
  114. Camptothecins–guanine interactions: mechanism of charge transfer reaction upon photoactivation
  115. Redox Kinetics of Chini-Type Platinum Carbonyl Clusters Studied by Time-Resolved Pulse Radiolysis
  116. Spectroscopy and photophysics of styrylquinoline-type HIV-1 integrase inhibitors and its oxidized forms studied by steady state and time resolved absorption and fluorescence
  117. Influence of the internal excitation of FeCO+ on its reactivity with O2 observed in Fourier Transform-ICR cell
  118. Interaction of terawatt laser pulses with neat water
  119. Dose rate effect on size of CdS clusters induced by irradiation
  120. Successive reactions of iron carbonyl cations with methanol
  121. Base-specific Photocleavage of DNA Induced by Pazelliptine Sensitization: Study of the Mechanism by Time-resolved Absorption and Fluorescence
  122. Spectroscopic and photophysical study of an anthryl probe: DNA binding and chiral recognition
  123. Base-specific Photocleavage of DNA Induced by Pazelliptine Sensitization: Study of the Mechanism by Time-resolved Absorption and Fluorescence
  124. Theoretical study of the diffusion of large molecules in micro-heterogeneous media. The Smoluchovski approach
  125. Multidimensional wave‐packet analysis: Splitting method for time‐resolved property determination
  126. Quantum time-dependent treatment of molecular collisions: scattering of He by H2(B1Σ+u)
  127. Quantum time-dependent study of the scattering of He by H2(B 1Σ+u)
  128. Reduced‐diabatic vibrational close coupled treatment of molecular dissociation dynamics
  129. A quantum mechanical model study of nitromethane fragmentation dynamics
  130. Transfer of electronic excitation: The Arh system
  131. Valence-bond calculations with polarized atomic orbitals