Introducing densification mechanisms into the modelling of HfO2 atomic layer deposition

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

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 · 28.5K citations

The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

Samuel Francis Boys, Fernando Bernardi · Molecular Physics · 1970 · 21.7K citations

Engineering, Proton-coupled Electron Transfer, Computational Chemistry +16

Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr

Ansgar Schäfer, Christian Huber, Reinhart Ahlrichs · The Journal of Chemical Physics · 1994 · 9K citations

Engineering, Physics, Theoretical Inorganic Chemistry +13

Energy-adjustedab initio pseudopotentials for the second and third row transition elements

Dirk Andrae, U. H�u�ermann, Michael Dolg et al. · Theoretica Chimica Acta · 1990 · 8.4K citations

Transition Metal Chalcogenides, Engineering, Physics +8