The Computational Chemical Sciences Center: Chemistry in Solution and at Interfaces (CSI) has been established to advance the state-of-the art in molecular modeling of aqueous solutions in the bulk and at interfaces by combining the efforts of computational scientists at Princeton University, Temple University, the State University of New York (SUNY) at Stony Brook, and the City University of New York (CUNY). CSI comprises a primary hub at Princeton, a secondary one at Temple, and two nodes at SUNY and CUNY.

This Center brings to gether world-class scientists and integrates state-of-the-art methods development in Theory, Modeling & Computation (Thrust 1: Leaders R. Car, N. Maitra), Interfaces (Thrust 2: Leaders A. Selloni, X. Wu), and Deep Learning & Artificial Intelligence (Thrust 3: Leaders W. E, M. Fernandez-Serra) in order to advance the study of chemistry in solution and at interfaces. Integration of Thrusts is enhanced by a cross cutting center activities Forum A: Statistical Thermodynamics (Leader: A.Z. Panagiotopoulos) and Forum B: Physical & Chemical Properties (Leader: M.L. Klein). Collaborators Frank H. Stillinger and Salvatore Torquato contribute to CSI scientific activities and to the seminars and workshops.



Dr. Roberto Car serves as Director of the CSI Center at Princeton University. As Director, Dr. Car is responsible for all programmatic functions of CSI, including its operation, fiscal status, and strategic planning. He is directly involved in and delegates the conduct of interactions between the center, its partner institutions and other internal and external agencies and individuals. He is responsible for overseeing all of the work for the project, budgets, and is the point person for communications with the DOE.


Drs. Annabella Selloni and Athanassios Z. Panagiotopoulos

Thrust 1 – Leaders:

Drs. Roberto Car, Neepa Maitra, Emily A. Carter, Pablo DeBenedetti, Spiridoula Matsika, Athanassios Z. Panagiotopoulos, Marivi Fernández-Serra, and Xifan Wu

Thrust 2 – Leaders:

Drs. Annabella Selloni, Xifan Wu, Emily A. Carter, Michael L. Klein, Spiridoula Matsika, Athanassios Z. Panagiotopoulos, and Marivi Fernández-Serra

Thrust 3 – Leaders:

Drs. Weinan E, Marivi Fernández-Serra, Roberto Car, Michael L. Klein, and Athanassios Z. Panagiotopoulos