Professor Frank Neese is a distinguished theoretical chemist and Director of the Max Planck Institute for Coal Research in Mülheim an der Ruhr, Germany, where he leads the Department of Molecular Theory and Spectroscopy. Born in Wiesbaden in 1967, he earned both his Diploma in Biology and Ph.D. from the University of Konstanz under Professor P. Kroneck, completing his doctoral work in 1997. Following postdoctoral research at Stanford University with Professor Edward I. Solomon from 1997 to 1999, he returned to Konstanz to complete his Habilitation in 2001. His distinguished career includes serving as a group leader at the Max Planck Institute for Bioinorganic Chemistry from 2001 to 2006, Chair of Theoretical Chemistry at the University of Bonn from 2006 to 2011, and Director of the Max Planck Institute for Chemical Energy Conversion from 2011 to 2018.
Neese is internationally renowned for his groundbreaking contributions to computational chemistry, particularly as the designer and lead author of the ORCA quantum chemistry program, which has become the second most widely used quantum chemistry package worldwide. His research focuses on the theoretical foundations of magnetic spectroscopies including electron paramagnetic resonance and magnetic circular dichroism, with significant applications in understanding transition metal complexes and metalloenzymes. With over 580 scientific publications spanning chemistry, biochemistry, and physics, his theoretical innovations such as local pair natural orbital correlation theories and spectroscopy oriented configuration interaction methods have provided critical tools for researchers studying complex electronic structures. These contributions have enabled significant advances across coordination chemistry, homogeneous catalysis, and bioinorganic chemistry, fundamentally bridging the gap between theoretical predictions and experimental observations.
As Director of the Max Planck Institute for Coal Research since 2018, Neese continues to advance interdisciplinary research that integrates sophisticated computational approaches with experimental techniques to address fundamental chemical challenges. His election to the National Academy of Sciences Leopoldina in 2013 and the International Academy of Quantum Molecular Sciences in 2012 reflects his standing as a preeminent figure in the global chemistry community. Through his mentorship and leadership, he has cultivated the next generation of theoretical chemists while building international collaborations that transcend traditional disciplinary boundaries. His ongoing work continues to push the boundaries of computational chemistry, with current research focusing on increasingly complex systems and more accurate theoretical treatments of electronic structure phenomena, ensuring his continued influence on both academic and industrial research worldwide.
