Modeling structure and dynamics of solvated molecular ions: Photodissociation and recombination in I2−(CO2)

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 recipes in Pascal: the art of scientific computing

Choice Reviews Online · 1990 · 11.9K citations

Computing, Computer Science, Mathematics +10

Computer "Experiments" on Classical Fluids. I. Thermodynamical Properties of Lennard-Jones Molecules

Loup Verlet · Physical Review · 1967 · 9.3K citations · Full text

Natural Sciences, Chemistry, Physics +14

Molecular dynamics with electronic transitions

John C. Tully · The Journal of Chemical Physics · 1990 · 4K citations

Natural Sciences, Physics, Atomic Physics +14

Rattle: A “velocity” version of the shake algorithm for molecular dynamics calculations

Hans Christian Andersen · Journal of Computational Physics · 1983 · 3.1K citations

Natural Sciences, Chemistry, Physics +12