He won the 1986 Nobel Prize in Chemistry jointly with Yuan T. Lee and John C. Polanyi "for their contributions concerning the dynamics of chemical elementary processes".

His freshman advisor, Harold S. Johnston, hired him as a summer research assistant, and taught him chemical kinetics in his senior year.

[5] At Berkeley, he and graduate students George Kwei and James Norris constructed a cross-beam instrument large enough for reactive scattering experiments involve alkali and various molecular partners.

The results of his studies of K + CH3I were the first to provide a detailed view of an elementary collision, demonstrating a direct rebound process in which the KI product recoiled from an incoming K atom beam.

Crossing collimated beams of gas-phase reactants allows partitioning of energy among translational, rotational, and vibrational modes of the product molecules—a vital aspect of understanding reaction dynamics.

[1] Herschbach is a pioneer in molecular stereodynamics, measuring and theoretically interpreting the role of angular momentum and its vector properties in chemical reaction dynamics.

[10] Hershbach's teaching ranges from graduate seminars on chemical kinetics to an introductory undergraduate course in general chemistry that he taught for many years at Harvard, and described as his "most challenging assignment".

Herschbach has also lent his voice to the animated television show The Simpsons for the episode "Treehouse of Horror XIV", where he is seen presenting the Nobel Prize in Physics to Professor Frink.

He and his wife Georgene Herschbach also served for several years as the co-Masters of Currier House, where they were highly involved in undergraduate life in addition to their full-time duties.

[24] He endowed the Herschbach Medal, which is given by the biennial Conference on Molecular Collision Dynamics, to recognize "outstanding theoretical and experimental contributions to the field.