Computer graphics and graphical user interfaces as tools in simulations of matter at the atomic scale

Marching cubes: A high resolution 3D surface construction algorithm

William E. Lorensen, H. E. Cline · ACM SIGGRAPH Computer Graphics · 1987 · 8.5K citations

Computing, Radiology, Visualization +17

XCrySDen—a new program for displaying crystalline structures and electron densities

Anton Kokalj · Journal of Molecular Graphics and Modelling · 1999 · 1.8K citations

Natural Sciences, Materials Engineering, Materials Science +16

Density-functional theory calculations for poly-atomic systems: electronic structure, static and elastic properties and ab initio molecular dynamics

Computer Physics Communications · 1997 · 664 citations · Full text

Natural Sciences, Chemistry, Physics +14

Density-functional theory calculations for poly-atomic systems: electronic structure, static and elastic properties and ab initio molecular dynamics

Max Planck Institute for Plasma Physics · 1997 · 489 citations · Full text

Natural Sciences, Chemistry, Physics +14

Molecular modelling: Principles and applications

James Crabbe · Computers & Chemistry · 1997 · 427 citations

Life Sciences, Bioinformatics, Molecular Biology +9