| The ONIOM method and its applications LW Chung, WMC Sameera, R Ramozzi, AJ Page, M Hatanaka, ... Chemical reviews 115 (12), 5678-5796, 2015 | 801 | 2015 |
| DFTB+, a software package for efficient approximate density functional theory based atomistic simulations B Hourahine, B Aradi, V Blum, F Bonafé, A Buccheri, C Camacho, ... The Journal of chemical physics 152 (12), 124101, 2020 | 299 | 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 | 210 | 2017 |
| 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 | 138 | 2010 |
| 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 | 102 | 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 | 101 | 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 | 100 | 2009 |
| 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 | 98 | 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 | 75 | 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 | 75 | 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 | 72 | 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 | 72 | 2014 |
| 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 | 67 | 2011 |
| 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 | 62 | 2015 |
| 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 (10), 755-767, 2009 | 62 | 2009 |
| Defect healing during single-walled carbon nanotube growth: A density-functional tight-binding molecular dynamics investigation AJ Page, Y Ohta, Y Okamoto, S Irle, K Morokuma The Journal of Physical Chemistry C 113 (47), 20198-20207, 2009 | 61 | 2009 |
| Single-walled carbon nanotube growth from chiral carbon nanorings: prediction of chirality and diameter influence on growth rates HB Li, AJ Page, S Irle, K Morokuma Journal of the American Chemical Society 134 (38), 15887-15896, 2012 | 57 | 2012 |
| Quantum chemical investigation of epoxide and ether groups in graphene oxide and their vibrational spectra AJ Page, CP Chou, BQ Pham, HA Witek, S Irle, K Morokuma Physical Chemistry Chemical Physics 15 (11), 3725-3735, 2013 | 51 | 2013 |
| Comparison of single-walled carbon nanotube growth from Fe and Ni nanoparticles using quantum chemical molecular dynamics methods AJ Page, S Minami, Y Ohta, S Irle, K Morokuma Carbon 48 (11), 3014-3026, 2010 | 48 | 2010 |
| Polyyne chain growth and ring collapse drives Ni-catalyzed SWNT growth: a QM/MD investigation AJ Page, S Irle, K Morokuma The Journal of Physical Chemistry C 114 (18), 8206-8211, 2010 | 47 | 2010 |
Stephan IrleOak Ridge National LaboratoryVerified email at ornl.gov
