Pople Lecture Returns

Krishnan Raghavachari, a former student and colleague of John Pople, now a Distinguished Professor at Indiana University, will deliver this year’s address

John A. Pople, renowned for his groundbreaking contributions to quantum chemistry, shared the 1998 Nobel Prize for his remarkable achievements. The John A. Pople Lecture in Theoretical and Computational Chemistry, a tribute to his enduring legacy, will feature its next distinguished speaker on Oct. 9.

Pople, the former J.C. Warner Professor of the Natural Sciences, was affiliated with the Mellon Institute for more than 30 years. During this time, his work was integral to launching quantum chemistry, especially ab initio electronic structure methods, as a powerful and now pervasive means for predicting and interpreting the structure and properties of molecules.

Applications of quantum chemistry are found in areas as diverse as drug design, materials science, chemical reaction theory and computational spectroscopy.

“One of Pople’s key contributions is the development of a systematic computational framework that enables efficient quantum chemistry calculations at different levels of accuracy or theory,” said Professor Hyung Kim, who is leading efforts to revive the Pople Lecture, a biennial event hosted by the Department of Chemistry that celebrates work in quantum chemistry. Three previous lectures took place 2013, 2011 and 2009.

“This revolutionized the field of quantum chemistry because researchers — not only in quantum chemistry but also in other fields — can use Pople’s methods to study and understand molecular systems,” Kim said.

Molecular systems — and the electrons that inhabit them — require extremely complicated numerical calculations to understand their electronic properties. Krishnan Raghavachari, one of Pople’s students, is well-known for his work on electron correlation methods and is a pioneer in the development of fragmentation-based methods in quantum chemistry that enable quantitatively accurate studies on large molecules. He has expanded his research profile in recent years to include machine learning in quantum chemistry, and computer-aided design of novel functional materials. Raghavachari will deliver the next Pople Lecture on Oct. 9, 2024.

“John Pople’s work had incredible impact on quantum chemistry, and everything he did was most fundamental as well as highly applicable. The lesson I learned from him was to do impactful work that can influence a broad range of scientists,” Raghavachari said.

Originally from India, Raghavachari received his Ph.D. from Carnegie Mellon in 1981. He joined Bell Laboratories as a research scientist in 1981 and later received the Distinguished Researcher Award in 1987. He joined Indiana University as a Professor of Chemistry in 2002 and was appointed as a Distinguished Professor in 2014.

A co-author of more than 450 publications in the fields of chemistry, physics, biochemistry and materials science, his papers have been cited over 80,000 times. More than 60 of those papers were published with Pople. When Pople received his Nobel Prize in Stockholm, Raghavachari was among the group personally invited by him.

“After I graduated and worked for a few years to establish my independent research credentials, I reestablished my connection with John, and we worked very closely together for another 15 years before he passed away,” Raghavachari said. “John was amazing. He would go into different areas of science and have an immediate impact. He advised me not to keep working on the same things but to keep developing new areas to work on. It will make science more interesting and exciting for yourself as well as your students.”

Raghavachari is well known for his work on the development of electron correlation theories and is the principal author of the highly successful CCSD(T) technique (1989), often called “the Gold Standard of Quantum Chemistry.” Research in his group focuses on new developments in electronic structure theory along with a broad spectrum of applications ranging from computational thermochemistry of small molecules to computational catalysis and quantum structure-based drug design.

Raghavachari is an elected member of the International Academy of Quantum Molecular Science, and is a Fellow of the American Physical Society, the Royal Society of Chemistry and the American Association for the Advancement of Science. Over the years, he has been on the advisory editorial boards of several journals including the Journal of Physical Chemistry, the Journal of Materials Research, Theoretical Chemistry Accounts and the Journal of Computational Chemistry. He has won many prestigious awards including the “Davisson-Germer Prize in Surface Physics” sponsored by the American Physical Society (2009), Chemical Research Society of India Medal (2017), the Bicentennial Medal for Distinguished and Distinctive Service, Indiana University (2020), and most recently the American Chemical Society Award for “Computers in Chemical and Pharmaceutical Research.”