Highly-efficient charge separation and polaron delocalization in polymer–fullerene bulk-heterojunctions: a comparative multi-frequency EPR and DFT study J Niklas, KL Mardis, BP Banks, GM Grooms, A Sperlich, V Dyakonov, ... Physical Chemistry Chemical Physics 15 (24), 9562-9574, 2013 | 169 | 2013 |
The hydrogen catalyst cobaloxime: A multifrequency EPR and DFT study of cobaloxime’s electronic structure J Niklas, KL Mardis, RR Rakhimov, KL Mulfort, DM Tiede, OG Poluektov The Journal of Physical Chemistry B 116 (9), 2943-2957, 2012 | 60 | 2012 |
Interpreting trends in the binding of cyclic ureas to HIV-1 protease KL Mardis, R Luo, MK Gilson Journal of Molecular Biology 309 (2), 507-517, 2001 | 49 | 2001 |
Intramolecular versus intermolecular hydrogen bonding in the adsorption of aromatic alcohols onto an acrylic ester sorbent KL Mardis, BJ Brune, P Vishwanath, B Giorgis, GF Payne, MK Gilson The Journal of Physical Chemistry B 104 (19), 4735-4744, 2000 | 43 | 2000 |
Competition between intra-and intermolecular hydrogen bonding: effect on para/ortho adsorptive selectivity for substituted phenols AJ Glemza, KL Mardis, AA Chaudhry, MK Gilson, GF Payne Industrial & engineering chemistry research 39 (2), 463-472, 2000 | 40 | 2000 |
Electronic Structure of Fullerene Heterodimer in Bulk‐Heterojunction Blends OG Poluektov, J Niklas, KL Mardis, S Beaupré, M Leclerc, C Villegas, ... Advanced Energy Materials 4 (7), 1301517, 2014 | 38 | 2014 |
Differential adsorption of phenol derivatives onto a polymeric sorbent: a combined molecular modeling and experimental study KL Mardis, AJ Glemza, BJ Brune, GF Payne, MK Gilson The Journal of Physical Chemistry B 103 (45), 9879-9887, 1999 | 29 | 1999 |
X-ray scattering combined with coordinate-based analyses for applications in natural and artificial photosynthesis DM Tiede, KL Mardis, X Zuo Photosynthesis research 102, 267-279, 2009 | 27 | 2009 |
Derivation of rotation-vibration Hamiltonians that satisfy the Casimir condition KL Mardis, EL Sibert III The Journal of chemical physics 106 (16), 6618-6621, 1997 | 26 | 1997 |
The Effectiveness of Newton's Method for ImprovingAb InitioForce Fields with Applications to CO2and H2CO KL Mardis, EL Sibert III Journal of molecular spectroscopy 187 (2), 167-178, 1998 | 25 | 1998 |
Charge separation and triplet exciton formation pathways in small-molecule solar cells as studied by time-resolved EPR spectroscopy SAJ Thomson, J Niklas, KL Mardis, C Mallares, IDW Samuel, ... The Journal of Physical Chemistry C 121 (41), 22707-22719, 2017 | 23 | 2017 |
Solution-state conformational ensemble of a hexameric porphyrin array characterized using molecular dynamics and X-ray scattering KL Mardis, HM Sutton, X Zuo, JS Lindsey, DM Tiede The Journal of Physical Chemistry A 113 (11), 2516-2523, 2009 | 20 | 2009 |
X-ray Crystallographic, Multifrequency Electron Paramagnetic Resonance, and Density Functional Theory Characterization of the Ni (PCy2N t Bu2) 2 n+ Hydrogen Oxidation Catalyst … J Niklas, M Westwood, KL Mardis, TL Brown, AM Pitts-McCoy, ... Inorganic Chemistry 54 (13), 6226-6234, 2015 | 19 | 2015 |
Electronic structure of fullerene acceptors in organic bulk-heterojunctions: A combined EPR and DFT study KL Mardis, JN Webb, T Holloway, J Niklas, OG Poluektov The journal of physical chemistry letters 6 (23), 4730-4735, 2015 | 17 | 2015 |
Spin Signature of the C60 Fullerene Anion: A Combined X- and D-Band EPR and DFT Study J Niklas, KL Mardis, OG Poluektov The journal of physical chemistry letters 9 (14), 3915-3921, 2018 | 11 | 2018 |
The Chi-Sci Scholars Program: Developing community and challenging racially inequitable measures of success at a minority-serving institution on Chicago’s Southside MS Sabella, KL Mardis, N Sanders, A Little The Physics Teacher 55 (6), 350-355, 2017 | 10 | 2017 |
Polaron and exciton delocalization in oligomers of high-performance polymer PTB7 J Niklas, T Zheng, A Neshchadin, KL Mardis, L Yu, OG Poluektov Journal of the American Chemical Society 142 (3), 1359-1366, 2019 | 8 | 2019 |
The effect of nonadiabatic coupling on the calculation of N(E,J) for the methane association reaction KL Mardis, EL Sibert III The Journal of chemical physics 109 (20), 8897-8906, 1998 | 6 | 1998 |
Modeling molecular recognition: theory and application K Mardis, R Luo, L David, M Potter, A Glemza, G Payne, MK Gilson Journal of Biomolecular Structure and Dynamics 17 (sup1), 89-94, 2000 | 5 | 2000 |
Copper complex dye sensitized solar cell RJ LeSuer, KL Mardis, A Manesh US Patent 8,440,905, 2013 | 4 | 2013 |