Welcome to the Exploring Potential Energy Surfaces in Quantum Chemistry symposium website, which will be held in Philadelphia, PA, as part of the Division of Computers in Chemistry program at the 224th American Chemical Society National Meeting.


The potential energy surface (PES) provides a central interconnect for the experimentally observed behavior of molecular systems and the theoretical description of that behavior. Indeed, the shape and contour of the PES dictate the structure and dynamics of molecular systems, and most spectroscopies can be studied as a response of the PES to one or more external perturbations. From geometry optimization to ab initio molecular dynamics, the development of efficient PES exploration methods tailored for quantum chemistry have played a crucial role in expanding the applicability and importance of modern computational chemistry in scientific studies.  This symposium honors H. Bernhard Schlegel on the occasion of the 30th anniversary of his landmark “Berny Optimization” paper [J. Comp. Chem., 3, 214-218 (1982)], and will explore the current state of the field.  Discussion topics will include new developments in geometry optimization, ground and excited state dynamics, QM/MM energy surface exploration, and novel applications of such techniques for investigating and understanding chemical questions.

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