Theoretical insights on the comparison of champion dyes SM315 and C275 used for DSSCs reaching over 12% efficiency and the further optimization of C275

Generalized Gradient Approximation Made Simple

John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 203.9K citations · Full text

Numerical Analysis, Engineering, Machine Learning +19

Multiwfn: A multifunctional wavefunction analyzer

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

Engineering, Electron Diffraction, Computational Chemistry +17

Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction

Stefan Grimme · Journal of Computational Chemistry · 2006 · 29.9K citations

Materials Science, New Density Functional, Chemical Engineering +14

A low-cost, high-efficiency solar cell based on dye-sensitized colloidal TiO2 films

Brian C. O’Regan, Michaël Grätzel · Nature · 1991 · 28.2K citations · Full text

Materials Science, Engineering, Nanomaterials +8

<i>Ab initio</i> effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals

P. Jeffrey Hay, Willard R. Wadt · The Journal of Chemical Physics · 1985 · 15.3K citations

Electron Density, Innermost Core Electron, Outer Core Orbitals +12