| The ONIOM method and its applications LW Chung, WMC Sameera, R Ramozzi, AJ Page, M Hatanaka, ... Chemical reviews 115 (12), 5678-5796, 2015 | 1216 | 2015 |
| DFTB+, a software package for efficient approximate density functional theory based atomistic simulations B Hourahine, B Aradi, V Blum, F Bonafe, A Buccheri, C Camacho, ... The Journal of chemical physics 152 (12), 2020 | 909 | 2020 |
| Nanostructure, hydrogen bonding and rheology in choline chloride deep eutectic solvents as a function of the hydrogen bond donor R Stefanovic, M Ludwig, GB Webber, R Atkin, AJ Page Physical Chemistry Chemical Physics 19 (4), 3297-3306, 2017 | 339 | 2017 |
| Understanding specific ion effects and the Hofmeister series KP Gregory, GR Elliott, H Robertson, A Kumar, EJ Wanless, GB Webber, ... Physical Chemistry Chemical Physics 24 (21), 12682-12718, 2022 | 193 | 2022 |
| Mechanisms of single-walled carbon nanotube nucleation, growth, and healing determined using QM/MD methods AJ Page, Y Ohta, S Irle, K Morokuma Accounts of chemical research 43 (10), 1375-1385, 2010 | 152 | 2010 |
| Insights into carbon nanotube and graphene formation mechanisms from molecular simulations: a review AJ Page, F Ding, S Irle, K Morokuma Reports on Progress in Physics 78 (3), 036501, 2015 | 120 | 2015 |
| Quantum chemical molecular dynamics simulation of single-walled carbon nanotube cap nucleation on an iron particle Y Ohta, Y Okamoto, AJ Page, S Irle, K Morokuma ACS nano 3 (11), 3413-3420, 2009 | 111 | 2009 |
| QM/MD simulation of SWNT nucleation on transition-metal carbide nanoparticles AJ Page, H Yamane, Y Ohta, S Irle, K Morokuma Journal of the American Chemical Society 132 (44), 15699-15707, 2010 | 108 | 2010 |
| Template effect in the competition between haeckelite and graphene growth on Ni (111): Quantum chemical molecular dynamics simulations Y Wang, AJ Page, Y Nishimoto, HJ Qian, K Morokuma, S Irle Journal of the American Chemical Society 133 (46), 18837-18842, 2011 | 107 | 2011 |
| Nearly exclusive growth of small diameter semiconducting single-wall carbon nanotubes from organic chemistry synthetic end-cap molecules B Liu, J Liu, HB Li, R Bhola, EA Jackson, LT Scott, A Page, S Irle, ... Nano letters 15 (1), 586-595, 2015 | 98 | 2015 |
| 3-Dimensional atomic scale structure of the ionic liquid–graphite interface elucidated by AM-AFM and quantum chemical simulations AJ Page, A Elbourne, R Stefanovic, MA Addicoat, GG Warr, K Voïtchovsky, ... Nanoscale 6 (14), 8100-8106, 2014 | 98 | 2014 |
| General H2 Activation Modes for Lewis Acid–Transition Metal Bifunctional Catalysts Y Li, C Hou, J Jiang, Z Zhang, C Zhao, AJ Page, Z Ke ACS Catalysis 6 (3), 1655-1662, 2016 | 90 | 2016 |
| Combined STM, AFM, and DFT study of the highly ordered pyrolytic graphite/1-octyl-3-methyl-imidazolium bis (trifluoromethylsulfonyl) imide interface T Carstens, R Gustus, O Höfft, N Borisenko, F Endres, H Li, RJ Wood, ... The Journal of Physical Chemistry C 118 (20), 10833-10843, 2014 | 89 | 2014 |
| Experimental, computational and thermodynamic studies in perovskites metal oxides for thermochemical fuel production: A review A Bayon, A de la Calle, KK Ghose, A Page, R McNaughton International Journal of Hydrogen Energy 45 (23), 12653-12679, 2020 | 78 | 2020 |
| Milestones in molecular dynamics simulations of single-walled carbon nanotube formation: A brief critical review S Irle, Y Ohta, Y Okamoto, AJ Page, Y Wang, K Morokuma Nano Research 2, 755-767, 2009 | 76 | 2009 |
| Nanostructure of deep eutectic solvents at graphite electrode interfaces as a function of potential Z Chen, B McLean, M Ludwig, R Stefanovic, GG Warr, GB Webber, ... The Journal of Physical Chemistry C 120 (4), 2225-2233, 2016 | 74 | 2016 |
| Nanostructure of [Li (G4)] TFSI and [Li (G4)] NO 3 solvate ionic liquids at HOPG and Au (111) electrode interfaces as a function of potential B McLean, H Li, R Stefanovic, RJ Wood, GB Webber, K Ueno, ... Physical Chemistry Chemical Physics 17 (1), 325-333, 2015 | 73 | 2015 |
| The electrostatic origins of specific ion effects: quantifying the Hofmeister series for anions KP Gregory, EJ Wanless, GB Webber, VSJ Craig, AJ Page Chemical Science 12 (45), 15007-15015, 2021 | 71 | 2021 |
| SWNT Nucleation from Carbon-Coated SiO2 Nanoparticles via a Vapor−Solid−Solid Mechanism AJ Page, KRS Chandrakumar, S Irle, K Morokuma Journal of the American Chemical Society 133 (3), 621-628, 2011 | 70 | 2011 |
| Deep eutectic solvents—The vital link between ionic liquids and ionic solutions AP Abbott, KJ Edler, AJ Page The Journal of Chemical Physics 155 (15), 2021 | 63 | 2021 |
Stephan IrleOak Ridge National LaboratoryVerified email at ornl.gov