Barry D. Dunietz

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Yihan Shao, Zhengting Gan, Evgeny Epifanovsky et al. · Molecular Physics · 2014 · 3.1K citations

Program Package, Engineering, Theoretical Inorganic Chemistry +22

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

Evgeny Epifanovsky, Andrew T. B. Gilbert, Xintian Feng et al. · The Journal of Chemical Physics · 2021 · 1.3K citations · Full text

Discovery and characterization of an acridine radical photoreductant

Ian A. Mackenzie, Leifeng Wang, Nicholas P. R. Onuska et al. · Nature · 2020 · 521 citations · Full text

Photochemistry, Mechanistic Photochemistry, Radical (Chemistry) +3

Correlated ab Initio Electronic Structure Calculations for Large Molecules

Richard A. Friesner, Robert B. Murphy, Michael D. Beachy et al. · The Journal of Physical Chemistry A · 1999 · 287 citations

Engineering, Physics, Natural Sciences +11

Effect of Length and Contact Chemistry on the Electronic Structure and Thermoelectric Properties of Molecular Junctions

Aaron Tan, Janakiraman Balachandran, Seid Sadat et al. · Journal of the American Chemical Society · 2011 · 182 citations

Engineering, Aromatic Molecules, Computational Chemistry +24