Prof. T. Daniel Crawford oversees 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).
Co-Director for Molecular Simulation and International Engagement
Prof. Cecilia Clementi is the liaison to the biomolecular simulation/molecular dynamics community. Clementi oversees the Institute’s activities in biomolecular software, including the establishment of common standards and the development of benchmarking systems. Clementi also oversees 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 the Einstein Professor of Physics at Freie Universität Berlin, Germany. She is the recipient of the 2009 Norman Hackerman Award in Chemical Research from the Welch Foundation.
Co-Director for Parallel Computing and Emerging Technologies
Prof. Robert J. Harrison oversees 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.
Co-Director for Laboratory, Industrial, and Academic Outreach and Education
Prof. Teresa Head-Gordon leads the MolSSI’s outreach to and engagement with partner institutions in academia, government labs, and industry.
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).
Co-Director for Software Engineering Process, Middleware, and Infrastructure
Prof. Shantenu Jha is 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 also involves 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 depends, and their integration on high-performance computing platforms. The third responsibility requires 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: http://radical.rutgers.edu/shantenu
Co-Director for Quantum Chemistry
Prof. Anna Krylov is 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).
Co-Director for Education, Training, and Faculty Development
Prof. Ashley Ringer McDonald directs the MolSSI’s diverse educational efforts, providing strategic leadership for all aspects–notably developing educational resources, short courses, and workshops. She is the primary liaison to the chemistry education community and to faculty working to incorporate software and programming training the chemistry curriculum. She also oversees the engagement of the MolSSI with other molecular science education efforts and groups.
Prof. Ashley Ringer McDonald’s research focuses on using multiscale modeling to study molecular interactions in complex chemical contexts and developing software to improve computational workflows in this research area. She works significantly in the area of developing curriculum and resources to integrate programming across the chemistry disciplines, as well as identifies and implements best practices for teaching programming in discipline-specific contexts. She recently served as the editor for an ACS Symposium Series book entitled Teaching Programming Across the Chemistry Curriculum. Prof. Ringer McDonald has been a member of the MERCURY Consortium since 2016 and serves on the MERCURY Executive Committee. She leads Psi4Education, the education and outreach program for the quantum chemistry software package Psi4, and she is the chair-elect of the Computers in Chemistry (COMP) Division of the American Chemical Society.
Deputy Director and Co-Director for Code and Data Interoperability
Prof. Theresa Windus oversees 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.
Co-Director for Materials Science
Prof. Dominika Zgid’s interests are at the interface of quantum chemistry, condensed matter physics, and materials science with a major focus on designing new, systematically improvable and controlled computational methods that can be used to study strongly correlated molecules and materials. She has worked on a variety of topics, such as a molecular version of density matrix renormalization group, solvers for dynamical mean field theory using bath formulation, conserving Green’s function methods for weakly correlated systems, and the development of the self-energy embedding theory.
She is the winner of the 2018 Medal of the International Academy of Quantum Molecular Science.
Prof. Vijay Pande was instrumental in the establishment of the MolSSI and served as the primary liaison between MolSSI and the biomolecular simulation/molecular dynamics community. He continues to act as a consultant for the Board of Directors when needed.