| Toward a small molecule, biomimetic carbonic anhydrase model: theoretical and experimental investigations of a panel of zinc (II) aza-macrocyclic catalysts L Koziol, CA Valdez, SE Baker, EY Lau, WC Floyd III, SE Wong, ... Inorganic Chemistry 51 (12), 6803-6812, 2012 | 100 | 2012 |
| Roaming Pathway Leading to Unexpected Water + Vinyl Products in C2H4OH Dissociation E Kamarchik, L Koziol, H Reisler, JM Bowman, AI Krylov The Journal of Physical Chemistry Letters 1 (20), 3058-3065, 2010 | 69 | 2010 |
| The theoretical prediction of infrared spectra of trans-and cis-hydroxycarbene calculated using full dimensional ab initio potential energy and dipole moment surfaces L Koziol, Y Wang, BJ Braams, JM Bowman, AI Krylov The Journal of chemical physics 128 (20), 2008 | 40 | 2008 |
| Ab initio calculation of the photoelectron spectra of the hydroxycarbene diradicals L Koziol, VA Mozhayskiy, BJ Braams, JM Bowman, AI Krylov The Journal of Physical Chemistry A 113 (27), 7802-7809, 2009 | 39 | 2009 |
| The 1,2,3-Tridehydrobenzene Triradical: 2B or Not 2B? The Answer is 2A! L Koziol, M Winkler, Houk, S Venkataramani, W Sander, AI Krylov The Journal of Physical Chemistry A 111 (23), 5071-5080, 2007 | 35 | 2007 |
| Using force-matched potentials to improve the accuracy of density functional tight binding for reactive conditions N Goldman, LE Fried, L Koziol Journal of chemical theory and computation 11 (10), 4530-4535, 2015 | 34 | 2015 |
| Using force matching to determine reactive force fields for water under extreme thermodynamic conditions L Koziol, LE Fried, N Goldman Journal of Chemical Theory and Computation 13 (1), 135-146, 2017 | 33 | 2017 |
| Adaptive kinetic Monte Carlo simulations of surface segregation in PdAu nanoparticles L Li, X Li, Z Duan, RJ Meyer, R Carr, S Raman, L Koziol, G Henkelman Nanoscale 11 (21), 10524-10535, 2019 | 32 | 2019 |
| Beyond Vinyl: Electronic Structure of Unsaturated Propen-1-yl, Propen-2-yl, 1-Buten-2-yl, and trans-2-Buten-2-yl Hydrocarbon Radicals L Koziol, SV Levchenko, AI Krylov The Journal of Physical Chemistry A 110 (8), 2746-2758, 2006 | 27 | 2006 |
| Improved Hill–Sauer force field for accurate description of pores in 8-ring zeolites SE Boulfelfel, PI Ravikovitch, L Koziol, DS Sholl The Journal of Physical Chemistry C 120 (26), 14140-14148, 2016 | 25 | 2016 |
| Effect of a heteroatom on bonding patterns and triradical stabilization energies of 2, 4, 6-tridehydropyridine versus 1, 3, 5-tridehydrobenzene PU Manohar, L Koziol, AI Krylov The Journal of Physical Chemistry A 113 (11), 2591-2599, 2009 | 25 | 2009 |
| Genetic algorithm driven force field parameterization for molten alkali-metal carbonate and hydroxide salts A Mondal, JM Young, TA Barckholtz, G Kiss, L Koziol, ... Journal of Chemical Theory and Computation 16 (9), 5736-5746, 2020 | 20 | 2020 |
| Prebiotic hydrocarbon synthesis in impacting reduced astrophysical icy mixtures L Koziol, N Goldman The Astrophysical Journal 803 (2), 91, 2015 | 17 | 2015 |
| Comparison and analysis of zinc and cobalt-based systems as catalytic entities for the hydration of carbon dioxide EY Lau, SE Wong, SE Baker, JP Bearinger, L Koziol, CA Valdez, ... Plos one 8 (6), e66187, 2013 | 17 | 2013 |
| Multiphoton ionization and dissociation of diazirine: A theoretical and experimental study I Fedorov, L Koziol, AK Mollner, AI Krylov, H Reisler The Journal of Physical Chemistry A 113 (26), 7412-7421, 2009 | 17 | 2009 |
| Predicting chemical reaction equilibria in molten carbonate fuel cells via molecular simulations JM Young, A Mondal, TA Barckholtz, G Kiss, L Koziol, ... AIChE Journal 67 (3), e16988, 2021 | 14 | 2021 |
| Pair-distribution-function guided optimization of fingerprints for atom-centered neural network potentials L Li, H Li, ID Seymour, L Koziol, G Henkelman The Journal of Chemical Physics 152 (22), 2020 | 12 | 2020 |
| Computational analysis of a Zn-bound tris (Imidazolyl) Calix [6] Arene aqua complex: toward incorporating second-coordination sphere effects into carbonic anhydrase biomimetics L Koziol, SG Essiz, SE Wong, EY Lau, CA Valdez, JH Satcher Jr, ... Journal of Chemical Theory and Computation 9 (3), 1320-1327, 2013 | 11 | 2013 |
| Theoretical and experimental investigations of the electronic rydberg states of diazomethane: Assignments and state interactions I Fedorov, L Koziol, G Li, JA Parr, AI Krylov, H Reisler The Journal of Physical Chemistry A 111 (21), 4557-4566, 2007 | 11 | 2007 |
| Compositions and uses of materials with high antimicrobial activity and low toxicity MP Bevilacqua, D Bentitez, TJ Deming, JA Hanson, L Koziol | 10 | 2013 |
