| molSimplify: A toolkit for automating discovery in inorganic chemistry EI Ioannidis, TZH Gani, HJ Kulik Journal of Computational Chemistry 37 (22), 2106-2117, 2016 | 195 | 2016 |
| Towards quantifying the role of exact exchange in predictions of transition metal complex properties EI Ioannidis, HJ Kulik The Journal of chemical physics 143 (3), 2015 | 116 | 2015 |
| Leveraging cheminformatics strategies for inorganic discovery: application to redox potential design JP Janet, TZH Gani, AH Steeves, EI Ioannidis, HJ Kulik Industrial & Engineering Chemistry Research 56 (17), 4898-4910, 2017 | 60 | 2017 |
| Ligand-field-dependent behavior of meta-GGA exchange in transition-metal complex spin-state ordering EI Ioannidis, HJ Kulik The Journal of Physical Chemistry A 121 (4), 874-884, 2017 | 58 | 2017 |
| Global and local curvature in density functional theory Q Zhao, EI Ioannidis, HJ Kulik The Journal of chemical physics 145 (5), 2016 | 51 | 2016 |
| Computational investigation of the interplay of substrate positioning and reactivity in catechol O-methyltransferase N Patra, EI Ioannidis, HJ Kulik PloS one 11 (8), e0161868, 2016 | 50 | 2016 |
| Density functional theory for modelling large molecular adsorbate–surface interactions: a mini-review and worked example JP Janet, Q Zhao, EI Ioannidis, HJ Kulik Molecular Simulation 43 (5-6), 327-345, 2017 | 45 | 2017 |
| Computational discovery of hydrogen bond design rules for electrochemical ion separation TZH Gani, EI Ioannidis, HJ Kulik Chemistry of Materials 28 (17), 6207-6218, 2016 | 24 | 2016 |
| Automated structure generation for first-principles transition-metal catalysis EI Ioannidis Massachusetts Institute of Technology, 2018 | 2 | 2018 |
| New discovery tools for transition metal catalyst design T Gani, J Janet, E Ioannidis, H Kulik ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 253, 2017 | | 2017 |
| Interpreting exchange-correlation functional sensitivity in transition metal catalysis H Kulik, E Ioannidis, Q Zhao ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 252, 2016 | | 2016 |
| Automated toolkit for discovery in inorganic chemistry H Kulik, E Ioannidis, T Gani ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 252, 2016 | | 2016 |
| Exploring the impact of density-functional approximation tuning in predictions of bonding, energetics, and magnetic properties of transition metal catalysts H Kulik, Q Zhao, E Ioannidis ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 251, 2016 | | 2016 |
| Evaluating uncertainty in Density Functional Theory for computational catalysis H Kulik, E Ioannidis ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 250, 2015 | | 2015 |