Molecular Sciences Software Institute

Recent papers from Molecular Sciences Software Institute

1. The Python simulations of chemistry framework: 10 years of an open-source quantum chemistry projectThe Journal of Chemical Physics · 2026
2. Mapping Allosteric Communication in the Nucleosome with Conditional ActivityJournal of Chemical Information and Modeling · 2026
3. High-Throughput Approach for Minimum Energy Pathway Search Using the Nudged Elastic Band Method with Efficient Data Handling and Parallel ComputingJournal of Chemical Theory and Computation · 2025
4. Genarris 3.0: Generating Close-Packed Molecular Crystal Structures with Rigid PressJournal of Chemical Theory and Computation · 2025
5. The Enduring Relevance of Semiempirical Quantum MechanicsThe Journal of Physical Chemistry A · 2025
6. SEAMM: A Simulation Environment for Atomistic and Molecular ModelingThe Journal of Physical Chemistry A · 2025
7. 50 and 100 Years Ago in The Journal of Physical Chemistry – 2025 EditionThe Journal of Physical Chemistry B · 2025
8. 50 and 100 Years Ago in The Journal of Physical Chemistry – 2025 EditionThe Journal of Physical Chemistry C · 2025
9. Surface plasmon resonance sensor for detection crude oil samples based sodium layer and TMDCs material in the near infraredPhysica Scripta · 2025
10. Cookiecutter for Computational Molecular Sciences: A Best Practices Ready Python Project GeneratorJournal of Chemical Education · 2024
11. QCManyBody: A flexible implementation of the many-body expansionThe Journal of Chemical Physics · 2024
12. Nutmeg and SPICE: Models and Data for Biomolecular Machine LearningJournal of Chemical Theory and Computation · 2024
13. Numerical analysis of the complete active-space extended Koopmans’s theoremThe Journal of Chemical Physics · 2024
14. LibERI—A portable and performant multi-GPU accelerated library for electron repulsion integrals via OpenMP offloading and standard language parallelismThe Journal of Chemical Physics · 2024
15. Protonation of histidine rings using quantum-mechanical methodsActa Crystallographica Section D Structural Biology · 2024
16. The need to implement FAIR principles in biomolecular simulations2024
17. Plugin-based interoperability and ecosystem management for the MolSSI Driver Interface ProjectThe Journal of Chemical Physics · 2024
18. Roadmap on methods and software for electronic structure based simulations in chemistry and materialsElectronic Structure · 2024
19. 50 and 100 Years Ago in The Journal of Physical Chemistry─2024 EditionThe Journal of Physical Chemistry C · 2024
20. 50 and 100 Years Ago in The Journal of Physical Chemistry─2024 EditionThe Journal of Physical Chemistry A · 2024