Todd J. Martínez

Publications

1. Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs (2021)
2. Exploiting graphical processing units to enable quantum chemistry calculation of large solvated molecules with conductor-like polarizable continuum models (2019)
3. How Large Should the QM Region Be in QM/MM Calculations? The Case of Catechol O-Methyltransferase (2016)
4. Adapting DFT+U for the Chemically Motivated Correction of Minimal Basis Set Incompleteness (2016)
5. Quantum Chemistry for Solvated Molecules on Graphical Processing Units Using Polarizable Continuum Models (2015)
6. Mediation of donor–acceptor distance in an enzymatic methyl transfer reaction (2015)
7. Mechanically triggered heterolytic unzipping of a low-ceiling-temperature polymer (2014)
8. Ab Initio Quantum Chemistry for Protein Structures (2012)