Design Principles for High-Capacity Mn-Based Cation-Disordered Rocksalt Cathodes

From ultrasoft pseudopotentials to the projector augmented-wave method

Georg Kresse, Daniel P. Joubert · Physical review. B, Condensed matter · 1999 · 80.7K citations

Optical Materials, Engineering, Acoustic Metamaterial +18

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

Georg Kresse, J. Furthmüller · Computational Materials Science · 1996 · 72.1K citations

Semiconductors, Engineering, Physics +9

Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides

R. D. Shannon · Acta Crystallographica Section A · 1976 · 63.5K citations

Engineering, Computational Chemistry, Chemistry +16

Equation of State Calculations by Fast Computing Machines

N. Metropolis, Arianna W. Rosenbluth, M. N. Rosenbluth et al. · The Journal of Chemical Physics · 1953 · 36.5K citations

Numerical Analysis, Engineering, Material Simulation +22

Monte Carlo sampling methods using Markov chains and their applications

W. Keith Hastings · Biometrika · 1970 · 14.9K citations

Sampling Method, Engineering, Monte Carlo +12