Photo Credit: David Kelly Crow


Professor Emily Carter is a theorist/computational scientist first known in her independent career for her research combining ab initio quantum chemistry with molecular dynamics and kinetic Monte Carlo simulations, especially as applied to etching and growth of silicon. Later, she utilized quantum mechanics, applied mathematics, and solid state physics to construct a diverse set of advanced simulation methods based on quantum mechanics: (i) linear-scaling orbital-free, density-functional theory (OFDFT) that can simulate unprecedented numbers of atoms quantum mechanically; (ii) embedded correlated wavefunction theories that combine quantum chemistry with periodic DFT to compute accurately condensed matter ground and excited electronic states, charge-transfer phenomena, and strongly correlated materials (furnishing, e.g., the first ab initio view of the many-body Kondo state of condensed matter physics and treatment of charge transfer and excited states of adsorbates on surfaces important for photo/electrocatalysis), and (iii) fast algorithms for ab initio multi-reference correlated electronic wavefunction methods that permit accurate thermochemical kinetics and excited states to be predicted for large molecules. She was a pioneer in quantum-based multiscale simulations of materials that eliminate macroscopic empirical constitutive laws and that led to new insights into, e.g., shock Hugoniot behavior of iron and stress-corrosion cracking of steel. Earlier, her doctoral research furnished new understanding of homogeneous and heterogeneous catalysis, while her postdoctoral work presented the condensed matter simulation community with the widely used rare event sampling method known as the Blue Moon Ensemble.  Her research into how materials fail due to chemical and mechanical effects furnished proposals for how to optimally protect these materials against failure (e.g., by doping, alloying, or coating).  Her work, especially on optimizing thermal barrier coatings for jet turbine engines, unraveled long-standing mysteries as to the roles of various alloying elements in those coatings.

Her current research includes the development of efficient and accurate quantum mechanics simulation techniques such as her embedded correlated wave function theories and multi-level quantum simulation methods. She uses these techniques now mainly to elucidate mechanisms of photo- and electro-catalysis, aimed at discovery and design of optimal catalysts for carbon dioxide utilization and more recently solid sequestration, as could be enabled by excess renewable energy.

Dr. Carter is the Gerhard R. Andlinger Professor in Energy and the Environment and a Professor of Mechanical and Aerospace Engineering, the Andlinger Center for Energy and the Environment, and Applied and Computational Mathematics at Princeton University.  She also is the Senior Strategic Advisor for Sustainability Science at the Princeton Plasma Physics Laboratory, where she is working to diversify this Department of Energy National Laboratory’s portfolio into electromanufacturing and solar geoengineering.  She began her academic career at UCLA in 1988, rising through the chemistry and biochemistry faculty ranks before moving to Princeton University in 2004, where she spent the next 15 years jointly appointed in mechanical and aerospace engineering and in applied and computational mathematics.  In her early years at UCLA, she helped launch two institutes that still exist today: the Institute for Pure and Applied Mathematics and the California NanoSystems Institute.  During her first stint Princeton, she held the Arthur W. Marks ’19 and the Gerhard R. Andlinger Professorships.  After an international search, she was selected to be the Founding Director of Princeton’s Andlinger Center for Energy and the Environment.  From 2010-2016, she oversaw the construction of its award-winning building and state-of-the-art facilities, the development of novel educational and research programs, and the hiring of its initial faculty and staff.  She then served as Dean of the School of Engineering and Applied Science (SEAS) from 2016-19, where she spearheaded major research, education, outreach, and diversity initiatives.  These included developing and launching the Bioengineering, DataX, Robotics, and Metropolis initiatives, which originated from SEAS-faculty-led strategic planning in 2015-2016, as well as creating: the new first-year math and science curriculum to increase student retention in engineering; the position of the inaugural SEAS Associate Dean for Diversity and Inclusion; networking activities for SEAS faculty from underrepresented groups; extra-departmental mentoring of SEAS junior faculty; and more.  Most recently, she served as UCLA’s Executive Vice Chancellor and Provost (EVCP) and Distinguished Professor of Chemical and Biomolecular Engineering.  As chief academic and operating officer, she had the responsibility for the campus’ day-to-day operations as well as oversight of UCLA’s entire academic enterprise, and worked with the Chancellor and her leadership team to guide strategic planning and policy development, define budgetary and advancement priorities, and support strategic initiatives across campus and beyond.  During her two and one-third years tenure as EVCP (2019-2021), she co-led UCLA through myriad crises including the COVID-19 pandemic and brought transformative change via new initiatives that support graduate students, diversity across the career arc, professional development, institutional effectiveness, DataX research and education, education innovation, flexible work, and more. Upon her departure, UCLA appointed her Distinguished Professor Emerita of Chemical and Biomolecular Engineering.  Dr. Carter maintains an active research presence, developing and applying quantum mechanical simulation techniques to enable discovery and design of molecules and materials for sustainable production of fuels, chemicals, and materials.  Her research group is currently supported by grants from the U.S. Department of Defense and the Department of Energy.

The author of over 450 publications, Dr. Carter has delivered over 575 invited and plenary lectures worldwide and serves on advisory boards spanning a wide range of disciplines. Her scholarly work has been recognized by a number of national and international awards and honors from a variety of entities, including the American Chemical Society (ACS), the American Vacuum Society, the American Physical Society, the American Association for the Advancement of Science, and the International Academy of Quantum Molecular Science. Among other honors, she received the 2007 ACS Award for Computers in Chemical and Pharmaceutical Research, was elected in 2008 to both the American Academy of Arts and Sciences and the National Academy of Sciences, in 2009 was elected to the International Academy of Quantum Molecular Science, in 2011 was awarded the August Wilhelm von Hoffmann Lecture of the German Chemical Society, in 2012 received a Docteur Honoris Causa from the Ecole Polytechnique Federale de Lausanne, in 2013 was awarded the Sigillo D’Oro (Golden Sigillum) Medal of the Italian Chemical Society, in 2014 was named the Linnett Visiting Professor of Chemistry at the University of Cambridge, in 2015 was awarded the Joseph O. Hirschfelder Prize in Theoretical Chemistry from the University of Wisconsin-Madison, in 2016 was elected to the National Academy of Engineering, in 2017 was awarded the Irving Langmuir Prize in Chemical Physics from the American Physical Society, in 2018 was awarded the ACS Award in Theoretical Chemistry, in 2019 was honored with a Distinguished Alumni Award from the California Institute of Technology, a Graduate Mentoring Award from Princeton University, and the John Scott Award – the oldest science prize in the United States, in 2020 was elected member of the European Academy of Sciences, and in 2021 was awarded the Materials Theory Award from Materials Research Society.

Dr. Carter earned a B.S. in Chemistry from the University of California, Berkeley in 1982 (graduating Phi Beta Kappa) and a Ph.D. in Chemistry from the California Institute of Technology in 1987, followed by a brief postdoc at the University of Colorado, Boulder.

Featured Honors


  • 2021 Materials Theory Award, Materials Research Society


  • Member, European Academy of Sciences (


  • 2019 John Scott Award, Board of City Trusts, Philadelphia, PA
  • Graduate Mentoring Award, McGraw Center for Teaching and Learning, Princeton University
  • Distinguished Alumni Award, California Institute of Technology


  • CME Leadership Award for Interdisciplinary Innovation, New York Section of the American Chemical Society
  • ACS Award in Theoretical Chemistry, American Chemical Society


  • Outstanding Referee of the Physical Review journals
  • Irving Langmuir Prize in Chemical Physics, American Physical Society


  • Fred Kavli Innovations in Chemistry Lecturer, American Chemical Society
  • Member, National Academy of Engineering (


  • Joseph O. Hirschfelder Prize in Theoretical Chemistry, Theoretical Chemistry Institute at the University of Wisconsin, Madison


  • Fellow, National Academy of Inventors (
  • Ira Remsen Award, Maryland Section of the American Chemical Society, Johns Hopkins University
  • Linnett Visiting Professor of Chemistry, University of Cambridge


  • Sigillo D’Oro (Golden Sigillum) Medal, Italian Chemical Society, Scuola Normale Superiore, Pisa, Italy


  • Docteur Honoris Causa from L’Ecole Polytechnique Federale de Lausanne, Switzerland (EPFL)
  • Honorary Mathematical and Physical Sciences Distinguished Lecturer, National Science Foundation


  • August Wilhelm von Hofmann Lecture Award, German Chemical Society


  • Member, International Academy of Quantum Molecular Science


  • Member, National Academy of Sciences (
  • Fellow, American Academy of Arts and Sciences (
  • Welch Distinguished Lecturer in Chemistry


  • American Chemical Society Award for Computers in Chemical and Pharmaceutical Research