Welcome to the Evangelista lab at Emory University!

We are a newly formed research group in theoretical chemistry. Our focus is the development of new electronic structure methods to address chemical phenomena that are not well understood. Having a predilection for rigorous theoretical approaches that follow from first principles, we are particularly fond of coupled cluster theory, but we don’t shy away from density functional theory.

We are looking to hire one postdoc. If you are interested check out the application page.


  • April 1, 2014 Congratulations to Wallace Derricotte for receiving a National Science Foundation Graduate Fellowship!
  • March 21, 2014 The paper Adaptive multiconfigurational wave functions is now on arXiv (arXiv:1403.4117).
  • March 17, 2014 The paper Orthogonality Constrained Density Functional Theory for Electronic Excited States co-authored with Phillip Shushkov and John Tully was selected for a virtual issued of JCTC and JCP on Developments in Theoretical Chemistry.

  • March 11, 2014, The first paper of the group on adaptive wave function methods was accepted in The Journal of Chemical Physics.
  • February 17, 2014, This year Francesco is going to organize the 2014 meeting of the Southeast Theoretical Chemistry Association (SETCA). Information about the meeting can be found at www.setca2014.info.
  • February 7, 2014, We are delighted to welcome Wallace Derricotte, the first graduate student of the Evangelista Lab!
  • January, 2014, Added a page for CHEM532 Modern Techniques in Computational and Theoretical
     (lecture slides, programming projects, etc.)
  • December 5, 2013, Francesco delivered a talk to C4 group in Zürich, Switzerland.
  • December 2, 2013, The first paper of the Evangelista lab was submitted!
  • September 20, 2013, First group meeting of the lab, we are going to meet from 2 to 3 p.m.
  • September 7, 2013, Graduate students Arshad Karumbamkandathil, Keon Reid, and Juncheng Yang join the lab for a rotation.
  • September 7-12, 2013, Francesco will attend the 2013 Fall ACS Meeting in Indianapolis and present a paper in the Quantum Mechanics in Many Dimensions symposium. The title of his talk is “Adaptive Quantum Chemistry Methods”.
  • August 30, 2013, We have a new url: www.evangelistalab.org.
  • June 3, 2013, Welcome to Wallace Derricotte, who joins the Evangelista research group for a summer rotation.
  • June 2-7, 2013, Will attend the 7th Conference on Molecular Quantum Mechanics (MQM2013) in Lugano, Switzerland.
  • April 16, 2013,The paper Orthogonality Constrained Density Functional Theory for Electronic Excited States written with Phillip Shushkov and John Tully was accepted for publication in JPC A.
  • April 9, 2013, A public beta release of PSI4 is now available!.