Excited-State Electronic Structure with Configuration Interaction Singles and Tamm–Dancoff Time-Dependent Density Functional Theory on Graphical Processing Units

by Isborn, Christine M., Luehr, Nathan, Ufimtsev, Ivan S., Martínez, Todd J.
Published 2011

How Large Should the QM Region Be in QM/MM Calculations? The Case of Catechol O-Methyltransferase

by Kulik, Heather J., Zhang, Jianyu, Klinman, Judith P., Martínez, Todd J.
Published 2016

Discovering chemistry with an ab initio nanoreactor

by Wang, Lee-Ping, Titov, Alexey, McGibbon, Robert, Liu, Fang, Pande, Vijay S., Martínez, Todd J.
Published 2014