Andrew M. Rappe

Professor of Chemistry
Professor of Materials Science and Engineering
Co-Director, Pennergy

1986 B.A. Chemistry and Physics, Summa Cum Laude, Harvard University
1986-1989 ONR Graduate Fellow, Massachusetts Institute of Technology
1990-1992 JSEP Graduate Fellow, Massachusetts Institute of Technology
1992 Ph. D. Physics and Chemistry, Massachusetts Institute of Technology
1992-1994 IBM Postdoctoral Fellow, University of California at Berkeley
1994-2000 Assistant Professor of Chemistry, University of Pennsylvania
2000-2006 Associate Professor of Chemistry, University of Pennsylvania
2006-present Professor of Chemistry, University of Pennsylvania

1997-2001 NSF CAREER Award
1998-2000 Alfred P. Sloan Foundation Fellow
1999-2004 Dreyfus Teacher-Scholar Award

Visiting Scholars


Abhirup Patra


Abhirup is interested in solving different condensed matter physics problems using first-principles methods and machine learning.

Zhen Jiang


Zhen Jiang is interested in material design, energy conversion and catalysts.

Arvin Kakekhani


Arvin has been working in the field of catalysis since 2011. His research interest is discovering novel ways to overcome fundamental limitations in catalysis dictated by the Sabatier principle and scaling relations.

Lingyuan Gao


Lingyuan’s current research is about bulk photovoltaic effect, which is involved with both the material design and strategy development. He is interested in strong-correlated oxide heterostructures, improper ferroelectrics, and also the magnetic systems.

Graduate Students

Tian Qiu


Jiahao Zhang


Jiahao is currently interested in developing hybrid perovskite molecular dynamics simulations.

Zhenbang Dai


Zhenbang is interested in hybrid perovskite materials, mainly focusing on investigating their structural electronic properties with the help of ab initio methods and Monte Carlo Simulation.

Zhenyao Fang


Zhenyao’s research interest mainly lies in the investigation of nontrivial topological properties using computational chemistry methods, and he is currently working on realizing topological insulators and topological semimetals utilizing zinc-blende and wurtzite III-V materials.

Sayan Banerjee


Sayan is interested in applying electronic structure and machine learning based methods to understand heterogeneous catalysis. He further wants to investigate the modulation of catalytic activity by solvent and light.

Aaron Schankler


Non-Linear Optics

Undergraduate Students

Radhika Katti


Casey Barkan


Casey is interested in the design of accurate and efficient pseudopotentials for density functional theory.

Vignesh Bhethanabotla


Vignesh is interested in catalysis phenomena and the related materials.

Abhinav Ramkumar


Abhinav is interested in exploring the applications of molecular dynamics to uncover properties otherwise impossible and expensive to obtain in experimental procedures. Currently, Abhinav is working on developing a BV potential for BTO to perform MD simulations to acquire information about factors that can affect it’s temperature dependent transformations.

Former Members

Jörn Venderbos


Jorn is interested in the topological insulators.

Ruixiang Fei


Ruixiang’s current interests include the bulk photovoltaic effect in many-electron system, Ferroelectrics, and spin-related materials.

Robert B. Wexler


Rob is interested in: 1.Application of electronic structure calculations, MD, and machine learning to better understand and design materials for energy applications. 2.Develop multi-scale computational methodologies to discover stable yet exotic surface phases. 3.Use machine learning to analyze complex structural and electronic data and identify robust material properties descriptors. 4.Develop interatomic potentials for panoscopic, dynamical simulations of electrocatalysis.

Liang Z. Tan

Current Position: Staff Scientist at Berkeley Lab

Liang is a computational scientist whose goal is to understand the limits of materials and the structure of materials design space. His current research interests span photovolatics, nonlinear optics, highly anharmonic systems, layered materials, and spin-orbit materials.

Jing Yang

Julian Gebhardt

Yubo Qi

Click here for more former member

Group Photos

Rappe Group Photo

Rappe Group Photo