Rustam Z. Khaliullin

CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations

Thomas D. Kühne, Marcella Iannuzzi, Mauro Del Ben et al. · The Journal of Chemical Physics · 2020 · 3.7K citations · Full text

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Yihan Shao, Zhengting Gan, Evgeny Epifanovsky et al. · Molecular Physics · 2014 · 3.1K citations

Program Package, Engineering, Theoretical Inorganic Chemistry +22

Unravelling the Origin of Intermolecular Interactions Using Absolutely Localized Molecular Orbitals

Rustam Z. Khaliullin, Erika A. Cobar, Rohini C. Lochan et al. · The Journal of Physical Chemistry A · 2007 · 618 citations

Engineering, Biochemistry, Natural Sciences +15

Analysis of charge transfer effects in molecular complexes based on absolutely localized molecular orbitals

Rustam Z. Khaliullin, Alexis T. Bell, Martin Head‐Gordon · The Journal of Chemical Physics · 2008 · 243 citations

Engineering, Charge Transfer, Proton-coupled Electron Transfer +19

Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water

Thomas D. Kühne, Rustam Z. Khaliullin · Nature Communications · 2013 · 216 citations · Full text

Instantaneous Asymmetry, Physics, Natural Sciences +8