Highly controlled acetylene accommodation in a metal–organic microporous material

Efficient iterative schemes for<i>ab initio</i>total-energy calculations using a plane-wave basis set

Georg Kresse, J. Furthmüller · Physical review. B, Condensed matter · 1996 · 116.1K citations

Numerical Analysis, Engineering, Computational Chemistry +17

Special points for Brillouin-zone integrations

Hendrik J. Monkhorst, J.D. Pack · Physical review. B, Solid state · 1976 · 68.3K citations

Numerical Analysis, Spectral Theory, Wave Vector +19

Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation

John P. Perdew, J. A. Chevary, S. H. Vosko et al. · Physical review. B, Condensed matter · 1992 · 21.7K citations

Engineering, Computational Chemistry, Chemistry +16

Functional Porous Coordination Polymers

Susumu Kitagawa, Ryo Kitaura, Shin‐ichiro Noro · Angewandte Chemie International Edition · 2004 · 10.9K citations

Engineering, Nanoporous Material, Porous Polymer +17

Reticular synthesis and the design of new materials

Omar M. Yaghi, M. O’Keeffe, N.W. Ockwig et al. · Nature · 2003 · 8.9K citations · Full text

Materials Science, Materials Engineering, Experimental Synthesis +5