| 1 |
Seeing Is Believing: Experimental Spin States from Machine Learning Model Structure Predictions
Taylor MG, Yang T, Lin S, Nandy A, Janet JP, Duan CR, Kulik HJ
Journal of Physical Chemistry A, 124(16), 3286, 2020 |
| 2 |
Designing in the Face of Uncertainty: Exploiting Electronic Structure and Machine Learning Models for Discovery in Inorganic Chemistry
Janet JP, Liu F, Nandy A, Duan CR, Yang TH, Lin S, Kulik HJ
Inorganic Chemistry, 58(16), 10592, 2019 |
| 3 |
Anthracene as a Launchpad for a Phosphinidene Sulfide and for Generation of a Phosphorus-Sulfur Material Having the Composition P2S, a Vulcanized Red Phosphorus That Is Yellow
Transue WJ, Nava M, Terban MW, Yang J, Greenberg MW, Wu G, Foreman ES, Mustoe CL, Kennepohl P, Owen JS, Billinge SJL, Kulik HJ, Cummins CC
Journal of the American Chemical Society, 141(1), 431, 2019 |
| 4 |
Strategies and Software for Machine Learning Accelerated Discovery in Transition Metal Chemistry
Nandy A, Duan CR, Janet JP, Gugler S, Kulik HJ
Industrial & Engineering Chemistry Research, 57(42), 13973, 2018 |
| 5 |
Leveraging Cheminformatics Strategies for Inorganic Discovery: Application to Redox Potential Design
Janet JP, Gani TZH, Steeves AH, Ioannidis EI, Kulik HJ
Industrial & Engineering Chemistry Research, 56(17), 4898, 2017 |
| 6 |
Depolymerization Pathways for Branching Lignin Spirodienone Units Revealed with ab Initio Steered Molecular Dynamics
Mar BD, Kulik HJ
Journal of Physical Chemistry A, 121(2), 532, 2017 |
| 7 |
Ligand-Field-Dependent Behavior of Meta-GGA Exchange in Transition-Metal Complex Spin-State Ordering
Ioannidis EI, Kulik HJ
Journal of Physical Chemistry A, 121(4), 874, 2017 |
| 8 |
Resolving Transition Metal Chemical Space: Feature Selection for Machine Learning and Structure-Property Relationships
Janet JP, Kulik HJ
Journal of Physical Chemistry A, 121(46), 8939, 2017 |
| 9 |
Anion-Selective Redox Electrodes: Electrochemically Mediated Separation with Heterogeneous Organometallic Interfaces
Su X, Kulik HJ, Jamison TF, Hatton TA
Advanced Functional Materials, 26(20), 3394, 2016 |
| 10 |
Adapting DFT plus U for the Chemically Motivated Correction of Minimal Basis Set Incompleteness
Kulik HJ, Seelam N, Mar BD, Martinez TJ
Journal of Physical Chemistry A, 120(29), 5939, 2016 |
