| Advances in methods and algorithms in a modern quantum chemistry program package Y Shao, LF Molnar, Y Jung, J Kussmann, C Ochsenfeld, ST Brown, ... Physical Chemistry Chemical Physics 8 (27), 3172-3191, 2006 | 2907 | 2006 |
| Efficient methods for finding transition states in chemical reactions: Comparison of improved dimer method and partitioned rational function optimization method A Heyden, AT Bell, FJ Keil The Journal of chemical physics 123 (22), 2005 | 837 | 2005 |
| A growing string method for determining transition states: Comparison to the nudged elastic band and string methods B Peters, A Heyden, AT Bell, A Chakraborty The Journal of chemical physics 120 (17), 7877-7886, 2004 | 416 | 2004 |
| Removal of contaminants of emerging concern by metal-organic framework nanoadsorbents: A review L Joseph, BM Jun, M Jang, CM Park, JC Muñoz-Senmache, ... Chemical Engineering Journal 369, 928-946, 2019 | 340 | 2019 |
| Upcycling single-use polyethylene into high-quality liquid products G Celik, RM Kennedy, RA Hackler, M Ferrandon, A Tennakoon, S Patnaik, ... ACS central science 5 (11), 1795-1803, 2019 | 338 | 2019 |
| Analysis of kinetics and reaction pathways in the aqueous-phase hydrogenation of levulinic acid to form γ-valerolactone over Ru/C OA Abdelrahman, A Heyden, JQ Bond ACS catalysis 4 (4), 1171-1181, 2014 | 317 | 2014 |
| Catalytic upcycling of high-density polyethylene via a processive mechanism A Tennakoon, X Wu, AL Paterson, S Patnaik, Y Pei, AM LaPointe, ... Nature Catalysis 3 (11), 893-901, 2020 | 305 | 2020 |
| Comprehensive DFT study of nitrous oxide decomposition over Fe-ZSM-5 A Heyden, B Peters, AT Bell, FJ Keil The Journal of Physical Chemistry B 109 (5), 1857-1873, 2005 | 212 | 2005 |
| Adaptive partitioning in combined quantum mechanical and molecular mechanical calculations of potential energy functions for multiscale simulations A Heyden, H Lin, DG Truhlar The Journal of Physical Chemistry B 111 (9), 2231-2241, 2007 | 202 | 2007 |
| Electronic properties of bimetallic metal–organic frameworks (MOFs): tailoring the density of electronic states through MOF modularity EA Dolgopolova, AJ Brandt, OA Ejegbavwo, AS Duke, ... Journal of the American Chemical Society 139 (14), 5201-5209, 2017 | 191 | 2017 |
| On the importance of metal–oxide interface sites for the water–gas shift reaction over Pt/CeO2 catalysts S Aranifard, SC Ammal, A Heyden Journal of catalysis 309, 314-324, 2014 | 176 | 2014 |
| Synthesis and characterization of Mo-doped SrFeO3− δ as cathode materials for solid oxide fuel cells G Xiao, Q Liu, S Wang, VG Komvokis, MD Amiridis, A Heyden, S Ma, ... Journal of Power Sources 202, 63-69, 2012 | 174 | 2012 |
| Progress in accurate chemical kinetic modeling, simulations, and parameter estimation for heterogeneous catalysis S Matera, WF Schneider, A Heyden, A Savara Acs Catalysis 9 (8), 6624-6647, 2019 | 171 | 2019 |
| β-O-4 bond cleavage mechanism for lignin model compounds over Pd catalysts identified by combination of first-principles calculations and experiments J Lu, M Wang, X Zhang, A Heyden, F Wang ACS Catalysis 6 (8), 5589-5598, 2016 | 128 | 2016 |
| Theoretical investigation of the reaction mechanism of the guaiacol hydrogenation over a Pt (111) catalyst J Lu, S Behtash, O Mamun, A Heyden ACS Catalysis 5 (4), 2423-2435, 2015 | 125 | 2015 |
| Conservative algorithm for an adaptive change of resolution in mixed atomistic/coarse-grained multiscale simulations A Heyden, DG Truhlar Journal of Chemical Theory and Computation 4 (2), 217-221, 2008 | 121 | 2008 |
| Liquid-phase modeling in heterogeneous catalysis M Saleheen, A Heyden Acs Catalysis 8 (3), 2188-2194, 2018 | 118 | 2018 |
| Theoretical investigation of the reaction mechanism of the hydrodeoxygenation of guaiacol over a Ru (0 0 0 1) model surface J Lu, A Heyden Journal of catalysis 321, 39-50, 2015 | 113 | 2015 |
| Microkinetic modeling of the decarboxylation and decarbonylation of propanoic acid over Pd (1 1 1) model surfaces based on parameters obtained from first principles J Lu, S Behtash, M Faheem, A Heyden Journal of catalysis 305, 56-66, 2013 | 101 | 2013 |
| Active sites in copper-based metal–organic frameworks: understanding substrate dynamics, redox processes, and valence-band structure AS Duke, EA Dolgopolova, RP Galhenage, SC Ammal, A Heyden, ... The Journal of Physical Chemistry C 119 (49), 27457-27466, 2015 | 98 | 2015 |
