Graeme Henkelman
Associate Professor
Center for Computational Molecular Sciences
Texas A and M University
United States of America
Biography
Graeme Henkelman is an associate professor in the Department of Chemistry and Biochemistry and is affiliated with the ICES Center for Computational Molecular Sciences. He earned his Ph.D. in theoretical chemistry from the University of Washington.
Research Interest
Henkelman group focuses on understanding atomic scale dynamics at surfaces and in materials. One of the important challenges in theoretical chemistry is bridging the gap between the fast time scale on which atoms move and the human time scale on which interesting dynamics take place. The group works to develop computational methods to extend the time scale of dynamics simulations.
Publications
-
Henkelman G, Arnaldsson A, Jónsson H. A fast and robust algorithm for Bader decomposition of charge density. Computational Materials Science. 2006 Jun 30;36(3):354-60.
-
Henkelman G, Jónsson H. Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points. The Journal of chemical physics. 2000 Dec 8;113(22):9978-85.
-
Henkelman G, Uberuaga BP, Jónsson H. A climbing image nudged elastic band method for finding saddle points and minimum energy paths. The Journal of chemical physics. 2000 Dec 8;113(22):9901-4.
