Executive Director of MSSE
Dr. Crivelli received her Ph.D. in Computer Science from the University of Colorado, Boulder in 1995. She was a postdoctoral fellow at the University of California, Berkeley and the Lawrence Berkeley National Laboratory (LBNL), where she began to work in computational biology. She’s been a researcher at LBNL since 2000.
Prof. Teresa Head-Gordon is Chancellor’s professor of chemistry, bioengineering, and chemical and biomolecular engineering. She is a member of the Pitzer Center for Theoretical Chemistry, is on the Board of Directors of the Molecular Sciences Software Institute, is a Fellow of the American Chemical Society, and is also the co-director of CalSov. She is an elected fellow of the American Institute for Medical and Biological Engineering for her contributions to the computational methodologies for macromolecular assemblies. Prof Head-Gordon’s research group develops software packages for molecular simulations and she has recently received funding from the C3.ai Digital Transformation Institute for her COVID-19 project entitled ” Small Molecule Drug Discovery for COVID-19 Using Physics-Inspired Machine Learning”.
Dr. Hans Johansen is a researcher at the Lawrence Berkeley Lab working on scalable numerical and mathematical algorithms applied to problems where the accuracy of dynamics and multi-scale interactions are important. He has also spent 12 years in IT consulting and architecture, in startups and the financial services industry, which included roles in strategic planning, software project leadership, business process and data analytics. He has a Ph.D. in Mechanical Engineering from UC Berkeley.
Prof Head-Gordon is The Kenneth S. Pitzer Distinguished Professor of Chemistry. He is a member of the National Academy of Sciences, an American Chemical Society Fellow, a member of the American Academy of Arts and Sciences, and member of the International Academy of Quantum Molecular Sciences. Professor Head-Gordon’s studies in theoretical chemistry attack the frontiers of electronic structure calculations by the development of novel theories and algorithms. His research centers on the development and application of electronic structure theories, to permit the treatment of problems that are currently beyond the reach of standard methods. Within electronic structure theory, Martin Head-Gordon is known for the development of linear scaling methods for performing density functional theory calculations, for new methods for calculating electronic excited states, and for advances in electron correlation methods, including widely used density functionals. Additionally, he works on applications that include modeling catalysis and a diverse range of intermolecular interactions. Prof. Head-Gordon’s group has actively contributed to the Q-Chem program package and has collaborated with Q-Chem Inc. on the development of linear-scaling density functional methods, and local correlation methods.
Dr. James Demmel is a Dr. Richard Carl Dehmel Distinguished Professor, Former EECS Department Chair, and the Former CS Division Chair.
He is also the Former Chief Scientist of CITRIS, the Center for Information Technology Research in the Interest of Society. Prof. Demmel is known for his work on LAPACK, a software library for numerical linear algebra.
Dr. Ben Pritchard is a software scientist at MolSSI. His PhD thesis research was largely focused on computation of paramagnetic nuclear magnetic resonance (NMR) using density functional theory. He has a passion for programming, with a particular focus on C++, Python, and how a marriage of the two can be used in forming coherent frameworks in computational chemistry.
Jessica Nash is a Software Scientist and the Education Lead at The Molecular Sciences Software Institute. She completed her PhD at North Carolina State University in Materials Science and Engineering, where she studied DNA nano-materials using molecular dynamics simulations. Since joining MolSSI in 2017, her work has focused on the development and improvement of software in the computational molecular sciences. She currently works as the lead developer for the web dashboard for MolSSI’s project SEAMM (Simulation Environment for Atomistic and Molecular Simulation). As Education Lead for the Institute, she develops educational materials for researchers which enhance their capabilities to write code and use computational molecular science software.
Yinan teaches Data Science at Berkeley for the MSSE program. Yinan has previously worked at Google, Thumbtack, and IBM. He has a background in Computer Science, Statistics and Bioinformatics, and has received awards for his teaching at University of Illinois. Yinan is currently a Research Scientist at Facebook, working on applied machine learning as well as programming languages and runtimes.