Stephan Irle

Recent developments in the general atomic and molecular electronic structure system

Giuseppe M. J. Barca, Colleen Bertoni, Laura Carrington et al. · The Journal of Chemical Physics · 2020 · 1.4K citations · Full text

Fragment Molecular Orbital, Engineering, Computer Architecture +21

DFTB+, a software package for efficient approximate density functional theory based atomistic simulations

B. Hourahine, Bálint Aradi, Volker Blüm et al. · The Journal of Chemical Physics · 2020 · 1.1K citations · Full text

Quantum Dynamic, Engineering, Material Simulation +21

Conjugated organic framework with three-dimensionally ordered stable structure and delocalized π clouds

Jia Guo, Yanhong Xu, Shangbin Jin et al. · Nature Communications · 2013 · 661 citations · Full text

In Operando X-ray Absorption Fine Structure Studies of Polyoxometalate Molecular Cluster Batteries: Polyoxometalates as Electron Sponges

Heng Wang, Shun Hamanaka, Yoshio Nishimoto et al. · Journal of the American Chemical Society · 2012 · 456 citations

Locking Covalent Organic Frameworks with Hydrogen Bonds: General and Remarkable Effects on Crystalline Structure, Physical Properties, and Photochemical Activity

Xiong Chen, Matthew A. Addicoat, Lipeng Zhai et al. · Journal of the American Chemical Society · 2015 · 423 citations

Supramolecular Assembly, Engineering, Organic Chemistry +18