Solvent extraction for lithium isotope separation by 4-NO2-B15C5/[BMIm][NTf2] system

VMD: Visual molecular dynamics

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

Natural Sciences, Biophysics, Physics +12

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

Natural Sciences, Chemistry, Visualization +15

The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals

Yan Zhao, Donald G. Truhlar · Theoretical Chemistry Accounts · 2007 · 30K citations · Full text

Natural Sciences, Chemistry, Physics +17

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

Hard and soft acids and bases, HSAB, part 1: Fundamental principles

Ralph G. Pearson · Journal of Chemical Education · 1968 · 2.5K citations

Natural Sciences, Biochemistry, Chemistry +7