A pyrocarbonate intermediate for CO2 activation and selective conversion in bifunctional metal-organic frameworks

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

Chengteh Lee, Weitao Yang, Robert G. Parr · Physical review. B, Condensed matter · 1988 · 98.6K citations

Electron Density, Gradient Expansions, Engineering +14

Density-functional exchange-energy approximation with correct asymptotic behavior

Axel D. Becke · Physical review. A, General physics · 1988 · 52.9K citations

Localized Excited State, Engineering, Exchange Energies +17

Multiwfn: A multifunctional wavefunction analyzer

Tian Lu, Feiwu Chen · Journal of Computational Chemistry · 2011 · 39.7K citations

Engineering, Electron Diffraction, Computational Chemistry +17

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

Aleksandr V. Marenich, Christopher J. Cramer, Donald G. Truhlar · The Journal of Physical Chemistry B · 2009 · 16.7K citations

Engineering, Computational Chemistry, Chemistry +16

A New Zirconium Inorganic Building Brick Forming Metal Organic Frameworks with Exceptional Stability

J. Hafizovic, Søren Jakobsen, Unni Olsbye et al. · Journal of the American Chemical Society · 2008 · 6.9K citations