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2. Chemical bond analysis for the entire periodic table: Energy Decomposition and Natural Orbitals for Chemical Valence in the Four-Component Relativistic Framework

3. Smart caching in a Data Lake for High Energy Physics analysis

4. Frozen-Density Embedding for including environmental effects in the Dirac-Kohn-Sham theory: an implementation based on density fitting and prototyping techniques

5. Towards machine learning for microscopic mechanisms: a formula search for crystal structure stability based on atomic properties

6. Randentropy: a software to measure inequality in random systems

7. Quantum-classical rate coefficient datasets of vibrational energy transfer in carbon monoxide based on highly accurate potential energy surface.

8. Environmental effects with Frozen Density Embedding in Real-Time Time-Dependent Density Functional Theory using localized basis functions

11. KServe inference extension for an FPGA vendor-free ecosystem

12. A copula based Markov Reward approach to the credit spread in European Union

14. Combining the Fragment Molecular Orbital and GRID Approaches for the Prediction of Ligand–Metalloenzyme Binding Affinity: The Case Study of hCA II Inhibitors.

21. Automated Simulation of Gas-Phase Reactions on Distributed and Cloud Computing Infrastructures

27. Improved Quantum–Classical Treatment of N2–N2Inelastic Collisions: Effect of the Potentials and Complete Rate Coefficient Data Sets

29. Environmental Effects with Frozen-Density Embedding in the Real-Time Time-Dependent Dirac-Kohn-Sham framework

31. Open-source and cloud-native solutions for managing and analyzing heterogeneous and sensitive clinical Data

33. BERTHA: Implementation of a four-component Dirac–Kohn–Sham relativistic framework.

35. Computing Molecular Energy Surfaces on a Grid

38. Linear Algebra Computation Benchmarks on a Model Grid Platform

43. Cover Image

45. Strategies and performance of the CMS silicon tracker alignment during LHC Run 2

46. Randentropy: A Software to Measure Inequality in Random Systems.

47. BERTHA and PyBERTHA: State of the art for full four-component Dirac-kohn-sham calculations

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