Interaction between the plant alkaloid berberine and fullerene C70: Experimental and quantum-chemical study

VMD: Visual molecular dynamics

William Humphrey, Andrew Dalke, Klaus Schulten · Journal of Molecular Graphics · 1996 · 66.6K citations

Natural Sciences, Biophysics, Physics +12

A consistent and accurate<i>ab initio</i>parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

Stefan Grimme, Jens Antony, Stephan Ehrlich et al. · The Journal of Chemical Physics · 2010 · 56.9K citations

Natural Sciences, Chemistry, Physics +14

Multiwfn: A multifunctional wavefunction analyzer

Tian Lu, Feiwu Chen · Journal of Computational Chemistry · 2011 · 43K citations

Natural Sciences, Chemistry, Visualization +15

Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy

Florian Weigend, Reinhart Ahlrichs · Physical Chemistry Chemical Physics · 2005 · 29.9K citations

Natural Sciences, Chemistry, Computational Chemistry +15

Effect of the damping function in dispersion corrected density functional theory

Stefan Grimme, Stephan Ehrlich, Lars Goerigk · Journal of Computational Chemistry · 2011 · 27.1K citations

Natural Sciences, Chemistry, Physics +10