1.2k citations
Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.
- Peking UniversityCN103 papers
- Chinese Academy of SciencesCN69 papers
- University of Chinese Academy of SciencesCN33 papers
- Institute of ChemistryCN27 papers
- Institute of PhysicsPL27 papers
- State Key Laboratory of Rare Earth Materials Chemistry and Application17 papers
- University of Science and Technology of ChinaCN13 papers
- Collaborative Innovation Center of Quantum MatterCN11 papers
- Songshan Lake Materials LaboratoryCN11 papers
- Beijing Academy of Quantum Information SciencesCN10 papers
- State Key Laboratory for Structural Chemistry of Unstable and Stable Species8 papers
- Beijing Normal UniversityCN7 papers
5 papers · 2 filters
Further Development of iCIPT2 for Strongly Correlated Electrons
Ning Zhang, Wenjian Liu, Mark R. Hoffmann
The efficiency of the recently proposed iCIPT2 [iterative configuration interaction (iCI) with selection and second-order perturbation theory (PT2); J. Chem. Theory Comput. 16, 229…
Deep Reinforcement Learning of Transition States
Jun Zhang, Yao-Kun Lei, Zhen Zhang +5
Combining reinforcement learning (RL) and molecular dynamics (MD) simulations, we propose a machine-learning approach (RL) to automatically unravel chemical reaction mechanisms…
The Ground State Electronic Energy of Benzene
Janus J. Eriksen, Tyler A. Anderson, J. Emiliano Deustua +21
We report on the findings of a blind challenge devoted to determining the frozen-core, full configuration interaction (FCI) ground state energy of the benzene molecule in a standar…
Quantum-chemistry-aided identification, synthesis and experimental validation of model systems for conformationally controlled reaction studies: Separation of the conformers of 2,3-dibromobuta-1,3-diene in the gas phase
Ardita Kilaj, Hong Gao, Diana Tahchieva +6
The Diels-Alder cycloaddition, in which a diene reacts with a dienophile to form a cyclic compound, counts among the most important tools in organic synthesis. Achieving a precise…
Recent developments in the PySCF program package
Qiming Sun, Xing Zhang, Samragni Banerjee +46
PYSCF is a Python-based general-purpose electronic structure platform that both supports first-principles simulations of molecules and solids, as well as accelerates the developmen…