Stilbene isomerization dynamics on multidimensional potential energy surface. Molecular dynamics simulation

<i>Molecular Reaction Dynamics and Chemical Reactivity</i>

R. D. Levine, Richard B. Bernstein, Yuan T. Lee · Physics Today · 1988 · 1.4K citations

Natural Sciences, Chemistry, Catalysis +13

Strategic approaches to drug design. I. An integrated software framework for molecular modelling

Jeremy G. Vinter, Andy Davis, Martin Saunders · Journal of Computer-Aided Molecular Design · 1987 · 323 citations

Pharmacy, Medicinal Chemistry, Biomolecular Modeling +13

Conformational analysis. XC. Calculation of the structures of hydrocarbons containing delocalized electronic systems by the molecular mechanics method

Norman L. Allinger, Joseph T. Sprague · Journal of the American Chemical Society · 1973 · 288 citations

Natural Sciences, Chemistry, Physics +13

Eigenstate-free, Green function, calculation of molecular absorption and fluorescence line shapes

Yi Jing Yan, Shaul Mukamel · The Journal of Chemical Physics · 1986 · 177 citations

Natural Sciences, Chemistry, Physics +17

Calculation of vibronic structure of the π→π* transition of <i>t</i> <i>r</i> <i>a</i> <i>n</i> <i>s</i>- and <i>c</i> <i>i</i> <i>s</i>-stilbene

A. Warshel · The Journal of Chemical Physics · 1975 · 176 citations

Natural Sciences, Chemistry, Physics +17