22 citations · 23 across the 3 of their papers we have counts for
4 papers
The Python Simulations of Chemistry Framework: 10 years of an open-source quantum chemistry project
Qiming Sun, Matthew R Hermes, Xiaojie Wu +100
Over the past decade, the Python-based Simulations of Chemistry Framework (PySCF) has developed into a widely used open-source platform for electronic structure theory and quantum…
Benchmarking Agentic Systems in Automated Scientific Information Extraction with ChemX
Anastasia Vepreva, Julia Razlivina, Maria Eremeeva +10
The emergence of agent-based systems represents a significant advancement in artificial intelligence, with growing applications in automated data extraction. However, chemical info…
Novel hydrogen clathrate hydrate
Yu Wang, Konstantin Glazyrin, Valery Roizen +8
We report a new hydrogen clathrate hydrate synthesized at 1.2 GPa and 298 K documented by single-crystal X-ray diffraction, Raman spectroscopy, and first-principles calculations. T…
Spectroscopic assessment of charge mobility in organic semiconductors
Andrey Sosorev, Dmitry Maslennikov, Elizaveta Feldman +7
Rapid progress in organic electronics demands new highly efficient organic semiconducting materials. Nevertheless, only few materials have been created so far that show reliable ba…