Dr Daniel Crawford

Prof. T. Daniel Crawford


Prof. T. Daniel Crawford will oversee the day-to-day operations of the Institute, including management of the MolSSI Staff and Software Fellows. Prof. T. Daniel Crawford’s research expertise includes the development of high-accuracy quantum chemical models for the spectroscopic properties of chiral molecules in both gas and liquid phases. For more than 20 years he has been a lead developer of the PSI quantum chemistry package, which was one of the first electronic structure packages to be distributed under a fully open-source license and is used by thousands of molecular scientists worldwide. He is the 2010 winner of the Dirac Medal of the World Association of Theoretical and Computational Chemists (WATOC).

Dr. Clementi

Prof. Cecilia Clementi

Co-Director for Molecular Simulation, and International Engagement

Prof. Cecilia Clementi, together with Prof. Vijay Pande, will be the liaison to the biomolecular simulation/molecular dynamics community. Clementi will oversee the Institute activities in biomolecular software, including the establishment of common standards and the development of benchmarking systems. Clementi will also oversee the engagement of the Institute with the international community, in particular with similar ongoing efforts in Europe (such as BioExcel), and with international software initiatives.

Prof. Cecilia Clementi’s research focuses on the development and applications of theoretical and computational approaches to the characterization of macromolecular dynamics. She is currently leading the international SI2 project: ExTASY Extensible Tools for Advanced Sampling and analYsis (CHE-1265929), jointly funded by NSF and EPSRC. She is the recipient of the 2009 Norman Hackerman Award in Chemical Research from the Welch Foundation, and the Weiss Career Development Chair at Rice University.

Dr Harrison

Prof. Robert J. Harrison

Co-Director for Parallel Computing and Emerging Technologies

Prof. Robert J. Harrison will oversee the Institute’s activities for sustainable, forward-looking and standards-oriented approach to parallel computing including both hardware and software strategies.

These have been long-standing themes of Prof. Robert J. Harrison’s research and are reflected in community codes/tools which he established (NWChem, MADNESS and Global Arrays) and in ongoing projects (e.g., NSF ACI-1450344, “Task-Based Environment for Scientific Simulation at Extreme Scale”). He was the recipient of the 2002 IEEE Sydney Fernbach Award, and is director of the Institute for Advanced Computational Science at Stony Brook University, and the Center for Scientific Computing at Brookhaven National Laboratory.

Dr Head Gordon

Prof. Teresa Head-Gordon

Co-Director for Laboratory, Industrial, and Academic Outreach and Education

Prof. Teresa Head-Gordon will lead MolSSI outreach to and engagement with partner institutions in academia, government labs, and industry. She will also lead the development of a Ph.D. certificate in software best practices as well as a Professional Master’s program in Molecular Simulation and Software Engineering developed at U.C. Berkeley.

Prof. Teresa Head-Gordon is currently leading the SI2: Development and Deployment of Chemical Software for Advanced Potential Energy Surfaces that is jointly funded by NSF and the EPSRC in the UK (CHE-1265731). She is the recipient of an IBM SUR award (2001), Schlumberger Fellow at Cambridge University UK (2005-2006), and is Chancellor’s Professor at UC Berkeley (2012-2017).

Dr. Shantenu Jha

Prof. Shantenu Jha

Co-Director for Software Engineering Process, Middleware, and Infrastructure

Prof. Shantenu Jha will be responsible for the (i) software engineering process, (ii) middleware upon which MolSSI supported science and codes will depend, and (iii) engaging with NSF production infrastructure. The first includes oversight of the requirements engineering activities, as well as consistent and coherent approaches for acceptance testing, QA, release protocols and software integration across MolSSI teams, community and third party contributions. It will also involve testing suites at all three levels — development, deployment and execution on production infrastructure. The second responsibility entails directing the design and development of the middleware upon which MolSSI codes and science will depend, and their integration on high-performance computing platforms. The third responsibility will require engagement with NSF production infrastructure providers and supercomputing centers to ensure MolSSI developments, priorities and roadmaps are aligned with their needs, capabilities and technology roadmap.

Professor Shantenu Jha is an Associate Professor of Computer Engineering at Rutgers. His research is at the intersection of High-performance and distributed Computing, Computational Science and Cyberinfrastructure. More details can be found at:

Prof. Anna Krylov

Co-Director for Quantum Chemistry and Materials

Prof. Anna Krylov will be the primary liaison to the quantum chemistry and soft materials community.

Prof. Anna Krylov’s research focus is on the accurate description of open-shell electronic structures ranging from bound and unbound excited states to complicated polyradical species in complex environments. She has developed numerous electronic structure methods, and is a leading developer of the Q-Chem package, as well as the open-sourcelibtensor library. She is the winner of the WATOC Dirac Medal (2007) and the Theoretical Chemistry Award of the PHYS Division of the American Chemical Society (2012).

Prof. Vijay Pande

Co-Director for Molecular Simulation

Prof. Vijay Pande will be the primary liaison between MolSSI and the biomolecular simulation/molecular dynamics community.

Prof. Vijay Pande and his group have pioneered several areas of simulation methodology (including large-scale distributed computing via the Folding@home program, Molecular Dynamics on GPUs, and Markov State Model approaches) as well as applications of these tools to the study of protein folding. He is responsible for the OpenMM code used in multiple molecular dynamics packages worldwide (, and has received numerous awards recognizing his contributions to the field, most recently the 2015 DeLano Award for Computational Biosciences.

Dr Windus

Prof. Theresa Windus

Co-Director for Code and Data Interoperability

Prof. Theresa Windus will oversee the Institute’s interoperability projects, an area in which she has long been a community leader. She has participated in two major interoperability projects within the Department of Energy (the Collaboratory for Multiscale Chemical Sciences 56 and the Common Component Architecture) 57–68 and an NSF-SI2 grant (ACI-1047772) that involved interoperability between several packages. Prof. Windus was the co-director of the Molecular Sciences Computing Facility at PNNL and Technical Group Leader for the multi-disciplinary Visualization and User Services and the Molecular Sciences Software Groups. She has received multiple research and teaching awards, most recently the 2015 Outstanding Research Award at ISU.

Prof. Theresa L. Windus is a Professor of Chemistry at Iowa State University, an Associate with Ames Laboratory and a developer for both NWChem and GAMESS. Theresa develops new methods and algorithms for high performance computational chemistry as well as applying those techniques to both basic and applied research. Her current application interests are rare earth and heavy element chemistry, catalysis, aerosol formation, cellulose degradation, and photochemistry.