All Stories

  1. Evaluation of 3D pixel silicon sensors for the CMS Phase-2 Inner Tracker
  2. gCAMB: A GPU-accelerated Boltzmann solver for next-generation cosmological surveys
  3. Environmental Effects via Frozen Density Embedding in Real-Time Time-Dependent Dirac–Kohn–Sham Theory: Solvation of Lead Halides
  4. Vibrational relaxation rate coefficients in CS–He collisions up to the dissociation limit: mixed quantum-classical calculations and neural network predictions
  5. Transferable and Transparent Energy Decomposition-Based Machine Learning Models for Computing Accurate Reaction Energetics
  6. Transferable and Transparent Energy Decomposition-based Machine Learning Models for Computing Accurate Reaction Energetics
  7. Extending a Moldable Computer Architecture to Accelerate DL Inference on FPGA
  8. Operation and performance of the CMS silicon strip tracker with proton-proton collisions at the CERN LHC
  9. Transferable and Transparent Energy Decomposition-based Machine Learning Models for Computing Accurate Reaction Energetics
  10. Automatic Generation of Density-Fitting Auxiliary Basis Sets for All-Electron Dirac–Kohn–Sham Calculations
  11. Dynamic and static analysis of environmental variables in coronavirus spread
  12. Extending a Moldable Computer Architecture to Accelerate DL Inference on FPGA
  13. Acceleration of the Relativistic Dirac–Kohn–Sham Method with GPU: A Pre-Exascale Implementation of BERTHA and PyBERTHA
  14. Foreword to special issue on the 13th international conference on relativistic effects in heavy-element chemistry and physics (REHE-2022) held in Assisi, Italy
  15. Towards a quantum treatment of DNA G-quadruplex: The FMO method elucidates interactions with alkali metal ions
  16. Beam test performance studies of CMS Phase-2 Outer Tracker module prototypes
  17. Measurement of the fractional radiation length of a pixel module for the CMS Phase-2 upgrade via the multiple scattering of positrons
  18. Combining the Fragment Molecular Orbital and GRID Approaches for the Prediction of Ligand–Metalloenzyme Binding Affinity: The Case Study of hCA II Inhibitors
  19. Quantum-classical rate coefficient datasets of vibrational energy transfer in carbon monoxide based on highly accurate potential energy surface
  20. Improved Quantum–Classical Treatment of N2–N2 Inelastic Collisions: Effect of the Potentials and Complete Rate Coefficient Data Sets
  21. Evaluation of planar silicon pixel sensors with the RD53A readout chip for the Phase-2 Upgrade of the CMS Inner Tracker
  22. DeepGRID: Deep Learning Using GRID Descriptors for BBB Prediction
  23. Chemical bond analysis for the entire periodic table: energy decomposition and natural orbitals for chemical valence in the four-component relativistic framework
  24. Smart Caching in a Data Lake for High Energy Physics Analysis
  25. Inelastic N$$_2$$+H$$_2$$ collisions and quantum-classical rate coefficients: large datasets and machine learning predictions
  26. Test beam performance of a CBC3-based mini-module for the Phase-2 CMS Outer Tracker before and after neutron irradiation
  27. Frozen-Density Embedding for Including Environmental Effects in the Dirac-Kohn–Sham Theory: An Implementation Based on Density Fitting and Prototyping Techniques
  28. Structural Reshaping of the Zinc-Finger Domain of the SARS-CoV-2 nsp13 Protein Using Bismuth(III) Ions: A Multilevel Computational Study
  29. Homodimeric complexes of the 90–231 human prion: a multilayered computational study based on FMO/GRID-DRY approach
  30. Toward machine learning for microscopic mechanisms: A formula search for crystal structure stability based on atomic properties
  31. Beam test performance of a prototype module with Short Strip ASICs for the CMS HL-LHC tracker upgrade
  32. The BondMachine, a moldable computer architecture
  33. Randentropy: A Software to Measure Inequality in Random Systems
  34. Comparative evaluation of analogue front-end designs for the CMS Inner Tracker at the High Luminosity LHC
  35. Selection of the silicon sensor thickness for the Phase-2 upgrade of the CMS Outer Tracker
  36. Reinforcement Learning for Smart Caching at the CMS experiment
  37. Reactivity of antitumor coinage metal-based N-heterocyclic carbene complexes with cysteine and selenocysteine protein sites
  38. Cover Image
  39. Combining machine learning and quantum mechanics yields more chemically aware molecular descriptors for medicinal chemistry applications
  40. Hampering the early aggregation of PrP-E200K protein by charge-based inhibitors: a computational study
  41. The CMS Phase-1 pixel detector upgrade
  42. The Role of APOSTART in Switching between Sexuality and Apomixis in Poa pratensis
  43. Environmental Effects with Frozen-Density Embedding in Real-Time Time-Dependent Density Functional Theory Using Localized Basis Functions
  44. BERTHA: Implementation of a four-component Dirac–Kohn–Sham relativistic framework
  45. Experimental study of different silicon sensor options for the upgrade of the CMS Outer Tracker
  46. BERTHA and PyBERTHA: State of the Art for Full Four-Component Dirac-Kohn-Sham Calculations
  47. Characterization of PD-L1 binding sites by a combined FMO/GRID-DRY approach
  48. Beam test performance of prototype silicon detectors for the Outer Tracker for the Phase-2 Upgrade of CMS
  49. PyBERTHART: A Relativistic Real-Time Four-Component TDDFT Implementation Using Prototyping Techniques Based on Python
  50. Spin–orbit coupling is the key to unraveling intriguing features of the halogen bond involving astatine
  51. The BondMachine toolkit: Enabling Machine Learning on FPGA
  52. The DAQ and control system for the CMS Phase-1 pixel detector upgrade
  53. The Chemical Bond and s–d Hybridization in Coinage Metal(I) Cyanides
  54. A Copula-based Markov Reward Approach to the Credit Spread in the European Union
  55. A database approach for materials selection for hydrogen storage in aerospace technology
  56. Computational investigations of bioinorganic complexes: The case of calcium, gold and platinum ions
  57. On the Sensitivity of a Dynamic Measure of Financial Inequality
  58. A model of the three-dimensional structure of human interferon responsive factor 1 and its modifications upon phosphorylation or phosphorylation-mimicking mutations
  59. Harvesting dispersed computational resources with Openstack: a Cloud infrastructure for the Computational Science community
  60. An insight of early PrP-E200K aggregation by combined molecular dynamics/fragment molecular orbital approaches
  61. Precision measurement of the structure of the CMS inner tracking system using nuclear interactions
  62. Correction to: Relativistic quantum chemistry involving heavy atoms
  63. Financial risk distribution in European Union
  64. A Continuous-Time Inequality Measure Applied to Financial Risk: The Case of the European Union
  65. Relativistic quantum chemistry involving heavy atoms
  66. Effect of pomegranate peel extract on shelf life of strawberries: computational chemistry approaches to assess antifungal mechanisms involved
  67. Test beam demonstration of silicon microstrip modules with transverse momentum discrimination for the future CMS tracking detector
  68. Charge-Displacement Analysis via Natural Orbitals for Chemical Valence in the Four-Component Relativistic Framework
  69. Characterisation of irradiated thin silicon sensors for the CMS phase II pixel upgrade
  70. P-Type Silicon Strip Sensors for the new CMS Tracker at HL-LHC
  71. Test beam performance measurements for the Phase I upgrade of the CMS pixel detector
  72. Track finding mezzanine for Level-1 triggering in HL-LHC experiments
  73. Mechanical stability of the CMS strip tracker measured with a laser alignment system
  74. Automated Simulation of Gas-Phase Reactions on Distributed and Cloud Computing Infrastructures
  75. The Effects of Ca2+ Concentration and E200K Mutation on the Aggregation Propensity of PrPC: A Computational Study
  76. A pattern recognition mezzanine based on associative memory and FPGA technology for L1 track triggering at HL-LHC
  77. Trapping in proton irradiated p+-n-n+silicon sensors at fluences anticipated at the HL-LHC outer tracker
  78. A Pattern Recognition Mezzanine based on Associative Memory and FPGA technology for Level 1 Track Triggers for the HL-LHC upgrade
  79. Impact of low-dose electron irradiation on n+p silicon strip sensors
  80. similarity and prion protein
  81. Gold–superheavy-element interaction in diatomics and cluster adducts: A combined four-component Dirac-Kohn-Sham/charge-displacement study
  82. Modeling Mesoporous Nanoparticulated TiO2 Films through Nanopolyhedra Random Packing
  83. Full Parallel Implementation of an All-Electron Four-Component Dirac–Kohn–Sham Program
  84. A cloud-based solution for public administrations: The experience of the Regione Marche
  85. Shape and Morphology Effects on the Electronic Structure of TiO2 Nanostructures: From Nanocrystals to Nanorods
  86. Efficient Parallel All-Electron Four-Component Dirac–Kohn–Sham Program Using a Distributed Matrix Approach II
  87. Inherent electronic trap states in TiO2 nanocrystals: effect of saturation and sintering
  88. Scientific objectives of Einstein Telescope
  89. Radiationless decay in the region of the 2t2g and 4eg resonances in SF6
  90. Recent advances and perspectives in four-component Dirac–Kohn–Sham calculations
  91. Extending pKa prediction accuracy: High-throughput pKa measurements to understand pKa modulation of new chemical series
  92. An Efficient Parallel All-Electron Four-Component Dirac−Kohn−Sham Program Using a Distributed Matrix Approach
  93. Chemical Characterization of Super-Heavy Elements by Relativistic Four-Component DFT
  94. A photoelectron and double photoionization study of the valence electronic structure of 1,4-bromofluorobenzene
  95. In silicopKaPrediction and ADME Profiling
  96. Multitechnique investigation of the valence and inner shell excitation, ionization and decay of halogenated pyrimidines
  97. Predicting protein pKaby environment similarity
  98. Implementation and use of a direct, partially integral-driven non-Dyson propagator method for molecular ionization
  99. Molecular photoionization cross sections by Stieltjes–Chebyshev moment theory applied to Lanczos pseudospectra
  100. Tautomer Enumeration and Stability Prediction for Virtual Screening on Large Chemical Databases
  101. Double photoionization of thiophene and bromine-substituted thiophenes
  102. The Auger spectroscopy of pyrimidine and halogen-substituted pyrimidines
  103. New and Original pKa Prediction Method Using Grid Molecular Interaction Fields
  104. An experimental and theoretical study of double photoionization of CF4 using time-of-flight photoelectron-photoelectron (photoion-photoion) coincidence spectroscopy
  105. Site-selected Auger electron spectroscopy of N2O
  106. Computing Molecular Energy Surfaces on a Grid
  107. Effects of nuclear dynamics in the low-kinetic-energy Auger spectra of CO and CO2
  108. Complete valence double photoionization of SF6
  109. Parallelization of a relativistic DFT code