Research

A Legacy of Discovery

Innovating Diagnostics in a Global Health Crisis – Rustem Ismagilov. Ismagilov's research pivotal role in the fight against COVID-19 by developing fast, scalable, and noninvasive testing methods. His work translated cutting-edge science into real-world tools that helped communities and institutions respond rapidly to the pandemic.

Molecular Structures and Chemical Bonding – Linus Pauling. Pauling applied quantum mechanics to explain chemical bonds, introducing the concept of hybrid orbitals and revolutionizing modern chemistry. He also developed the Pauling Electronegativity Scale, still used today.

Pioneering Organic Reaction Mechanisms – John D. Roberts . Roberts introduced NMR spectroscopy to study reaction mechanisms and molecular structure, transforming organic chemistry into a more analytical and predictive science.

Electron Transfer Theory – Rudolph A. Marcus. Marcus developed a comprehensive theory of electron transfer reactions in chemical and biological systems, laying the groundwork for understanding redox chemistry, photosynthesis, and electrochemistry. He received the Nobel Prize in Chemistry in 1992.

Atmospheric Chemistry & Air Quality Modeling – John H. Seinfeld. Seinfeld is a pioneer in atmospheric chemistry and air pollution modeling, known for revealing the complex chemistry behind aerosols—tiny particles suspended in air—and for building the foundational tools used to understand and regulate air quality around the world.

Aerosol Science and Particle Engineering – Richard C. Flagan. Flagan is a world-renowned expert in aerosol science, the study of tiny particles suspended in air. His work has transformed how we measure, model, and control airborne particles, with broad applications in climate science, air pollution, nanotechnology, and medicine.

Rewriting the Rules of DNA Recognition – Peter B. Dervan. Dervan pioneered a new way for synthetic molecules to read and bind to specific sequences of DNA—something only natural proteins were thought to do. His work opened the door to designing custom molecules that can target genes with extreme precision.

Milestones in DNA Charge Transport – Jacqueline K. Barton. Barton is renowned for discovering that electrons can travel along the DNA double helix, a surprising finding that transformed our understanding of DNA's role—not just as a genetic code, but also as a molecular wire involved in cellular signaling and damage detection.

Invention of Femtochemistry – Ahmed Zewail. Zewail pioneered the use of ultrafast lasers to observe chemical reactions in real time, founding the field of femtochemistry. He received the Nobel Prize in Chemistry in 1999.

Catalysts for Green Chemistry – Robert Grubbs. Grubbs developed ruthenium-based olefin metathesis catalysts, enabling efficient, sustainable synthetic methods widely used in pharmaceuticals and materials science. He won the Nobel Prize in Chemistry in 2005.

Directed Evolution of Enzymes – Frances Arnold. Arnold engineered enzymes through directed evolution, leading to breakthroughs in green chemistry and biotechnology. She won the Nobel Prize in Chemistry in 2008.

Structural Biology of the Nuclear Pore Complex – André Hoelz. Hoelz has achieved a once-thought-impossible feat: solving the atomic-level structure of the nuclear pore complex (NPC)—one of the largest and most complex molecular machines in human cells. His work is a landmark in molecular biology, unlocking new understanding of how genetic information flows and how defects in this process cause disease.

Shaping Today's World

Engineering Enzymes for a Better World

Nobel Laureate Frances Arnold pioneered directed evolution, a method to rapidly evolve enzymes that power cleaner, greener technologies. Her work enables sustainable manufacturing, more efficient drug production, and renewable alternatives to plastics and fuels—transforming how we solve global challenges using the tools of biology.

Teaching Nature to Break Man-made Chemical Bonds

Unlocking the Cell's Gatekeeper

André Hoelz cracked the atomic structure of the nuclear pore complex—the vital gateway that controls access to a cell’s nucleus. His work lays the foundation for new treatments targeting cancer, viral infections, and neurodegenerative diseases, while opening doors to future advances in synthetic biology and precision medicine.

Decoding a Key Part of the Cell, Atom by Atom

Noninvasive Imaging for the Thinking Brain

Mikhail Shapiro’s team developed a groundbreaking way to use ultrasound to image brain activity through a transparent skull implant. This innovation enables real-time, noninvasive monitoring of thought and movement—paving the way for safer brain–computer interfaces and new treatments for neurological disorders.

A Window into the Brain

Energy Storage, Reinvented

Kim See is developing next-generation battery materials that are safer, longer-lasting, and made from more sustainable elements. Her work paves the way for cleaner energy storage—powering everything from electric cars to the renewable energy grid.

Why Is It So Hard to Beat Lithium-Ion Batteries?

Simulating Molecules to Solve Big Problems

Sandeep Sharma develops powerful quantum chemistry tools that allow scientists to simulate the behavior of complex molecules with unprecedented accuracy. By combining physics, chemistry, and computer science, his work helps explain how molecules behave during chemical reactions—insights that are essential for designing cleaner energy sources, more efficient catalysts, and new materials. His research brings us closer to solving some of the toughest challenges in climate, health, and sustainable technology—all by starting at the quantum level.

New Hybrid Quantum–Classical Computing Approach Used to Study Chemical Systems

Turning Molecules into Clean Energy Solutions

Karthish Manthiram designs new chemical reactions that transform everyday molecules—like water, nitrogen, and carbon dioxide—into fuels, fertilizers, and useful materials using electricity from renewable sources. His research aims to replace fossil-fuel-driven chemical processes with sustainable, electrified alternatives, helping to decarbonize industries that are among the world’s biggest polluters. By reimagining chemistry for the climate era, Manthiram’s work points the way toward a cleaner, more resilient energy future.

Common Chemical Production Made Safer, More Environmentally Friendly

Visions for the Future

Researchers in the Datta Lab have discovered that bacterial cells growing in a solution of polymers, such as mucus, form long cables that buckle and twist on each other, building a kind of "living Jell-O." The finding could be particularly important to the study and treatment of diseases such as cystic fibrosis, in which the mucus that lines the lungs becomes more concentrated, often causing bacterial infections that take hold in that mucus to become life threatening.

The Marcus Center for Theoretical Chemistry at Caltech is dedicated to advancing our fundamental understanding of the chemical world through the power of theory, computation, and collaboration.