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 · 4.1K citations · Full text

Natural Sciences, High-performance Computing, Physics +17

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

Natural Sciences, Chemistry, Physics +17

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 · 630 citations

Natural Sciences, Chemistry, Physics +16

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 · 246 citations

Natural Sciences, Chemistry, Physics +17

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

Thomas D. Kühne, Rustam Z. Khaliullin · Nature Communications · 2013 · 221 citations · Full text

Natural Sciences, Chemistry, Physics +6