Molecular dynamics simulation using quaternions

Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes

Jean-Paul Ryckaert, Giovanni Ciccotti, Herman J. C. Berendsen · Journal of Computational Physics · 1977 · 21.5K citations

Natural Sciences, Chemistry, Physics +11

Numerical Initial Value Problems in Ordinary Differential Equations

E. I., C. W. Gear · Mathematics of Computation · 1973 · 4K citations

Natural Sciences, Mathematics, Physics +12

Numerical Initial Value Problems in Ordinary Differential Equations

James Watt · The Computer Journal · 1972 · 3.6K citations

Natural Sciences, Mathematics, Physics +12

Improved simulation of liquid water by molecular dynamics

Frank H. Stillinger, Aneesur Rahman · The Journal of Chemical Physics · 1974 · 1.7K citations

Natural Sciences, Chemistry, Physics +17

CI study of the water dimer potential surface

Osamu Matsuoka, E. Clementi, M. Yoshimine · The Journal of Chemical Physics · 1976 · 1.2K citations

Natural Sciences, Chemistry, Computational Chemistry +16