Tjerk P. Straatsma

Separation-shifted scaling, a new scaling method for Lennard-Jones interactions in thermodynamic integration

Martin Zacharias, Tjerk P. Straatsma, J. Andrew McCammon · The Journal of Chemical Physics · 1994 · 543 citations

Natural Sciences, Chemistry, Physics +17

The OpenMolcas <i>Web</i> : A Community-Driven Approach to Advancing Computational Chemistry

Giovanni Li Manni, Ignacio Fdez. Galván, Ali Alavi et al. · Journal of Chemical Theory and Computation · 2023 · 342 citations · Full text

Natural Sciences, Chemistry, Computational Chemistry +15

Estimation of statistical errors in molecular simulation calculations

Tjerk P. Straatsma, H. J. C. Berendsen, A. J. Stam · Molecular Physics · 1986 · 180 citations

Natural Sciences, Chemistry, Physics +9

Molecular Dynamics Simulations with Interaction Potentials Including Polarization Development of a Noniterative Method and Application to Water

Tjerk P. Straatsma, J. Andrew McCammon · Molecular Simulation · 1990 · 153 citations

Natural Sciences, Chemistry, Physics +11

Treatment of rotational isomers in free energy calculations. II. Molecular dynamics simulation study of 18-crown-6 in aqueous solution as an example of systems with large numbers of rotational isomeric states

Tjerk P. Straatsma, J. Andrew McCammon · The Journal of Chemical Physics · 1989 · 98 citations

Natural Sciences, Chemistry, Physics +17