Computational chemistry is one of the core disciplines of CECAM, and its progress in the last decades, as well as its contributions to the advancement of science and society, has been remarkable. This progress stems from two main aspects: first, by being intrinsically connected with the development in computer hardware and software solutions, it has dramatically benefitted by the continuous growth in computing power; second, because of the unique role of chemistry as the “central science”, it has extended its influence and impact in many neighboring disciplines.

In this symposium, in the occasion of her 60th birthday, we want to celebrate the achievement of Prof. Ursula Röthlisberger, an outstanding computational chemist that has forecast and actively contributed to advance the computational chemistry field in its many disguises. On the one hand, she has strongly contributed to methodological developments in quantum chemistry, most notably of hybrid (quantum mechanics/molecular mechanics, QM/MM) approaches, also overseeing their implementation into widely used computational chemistry software packages. On the other hand, she has applied computational chemistry methods to significantly advance our mechanistic understanding of several processes in disciplines as diverse as biomedicine, material science, or organic chemistry. For her discoveries, she has been awarded numerous prizes, including the Ruzicka Prize at ETH in 2001 and the Dirac Medal by the World Association of Theoretical and Computational Chemists (WATOC), and she has contributed to the community in her role of associate editor of the American Chemical Society Journal of Chemical Theory and Computation and as a fellow of the American Association for the Advancement of Science. Over the years, she has also actively mentored and supported many young women scientists, and more than 20 of her lab alumni now hold independent PI position in three continents. For this workshop/symposium, by bringing together her mentors, alumni and longstanding collaborators, we plan to reminisce over the last three decades of computational chemistry and look forward to the exciting challenges ahead.