| Recent developments in the general atomic and molecular electronic structure system GMJ Barca, C Bertoni, L Carrington, D Datta, N De Silva, JE Deustua, ... The Journal of Chemical Physics 152 (15), 154102, 2020 | 607 | 2020 |
| Conjugated organic framework with three-dimensionally ordered stable structure and delocalized π clouds J Guo, Y Xu, S Jin, L Chen, T Kaji, Y Honsho, MA Addicoat, J Kim, A Saeki, ... Nature communications 4 (1), 2736, 2013 | 563 | 2013 |
| 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 | 512 | 2020 |
| High‐Rate Charge‐Carrier Transport in Porphyrin Covalent Organic Frameworks: Switching from Hole to Electron to Ambipolar Conduction X Feng, L Liu, Y Honsho, A Saeki, S Seki, S Irle, Y Dong, A Nagai, D Jiang Angewandte Chemie International Edition 51 (11), 2618-2622, 2012 | 375 | 2012 |
| In Operando X-ray Absorption Fine Structure Studies of Polyoxometalate Molecular Cluster Batteries: Polyoxometalates as Electron Sponges H Wang, S Hamanaka, Y Nishimoto, S Irle, T Yokoyama, H Yoshikawa, ... Journal of the American Chemical Society 134 (10), 4918-4924, 2012 | 366 | 2012 |
| An n-Channel Two-Dimensional Covalent Organic Framework X Ding, L Chen, Y Honsho, X Feng, O Saengsawang, J Guo, A Saeki, ... Journal of the American Chemical Society 133 (37), 14510-14513, 2011 | 344 | 2011 |
| Catalytic covalent organic frameworks via pore surface engineering H Xu, X Chen, J Gao, J Lin, M Addicoat, S Irle, D Jiang Chemical Communications 50 (11), 1292-1294, 2014 | 312 | 2014 |
| Locking Covalent Organic Frameworks with Hydrogen Bonds: General and Remarkable Effects on Crystalline Structure, Physical Properties, and Photochemical Activity X Chen, M Addicoat, E Jin, L Zhai, H Xu, N Huang, Z Guo, L Liu, S Irle, ... Journal of the American Chemical Society 137 (9), 3241-3247, 2015 | 308 | 2015 |
| The C60 formation puzzle “solved”: QM/MD simulations reveal the shrinking hot giant road of the dynamic fullerene self-assembly mechanism S Irle, G Zheng, Z Wang, K Morokuma The Journal of Physical Chemistry B 110 (30), 14531-14545, 2006 | 294 | 2006 |
| Charge dynamics in a donor–acceptor covalent organic framework with periodically ordered bicontinuous heterojunctions S Jin, X Ding, X Feng, M Supur, K Furukawa, S Takahashi, M Addicoat, ... Angewandte Chemie International Edition 52 (7), 2017-2021, 2013 | 286 | 2013 |
| An Ambipolar Conducting Covalent Organic Framework with Self‐Sorted and Periodic Electron Donor‐Acceptor Ordering X Feng, L Chen, Y Honsho, O Saengsawang, L Liu, L Wang, A Saeki, ... Advanced Materials 24 (22), 3026-3031, 2012 | 278 | 2012 |
| Rational design of crystalline supermicroporous covalent organic frameworks with triangular topologies S Dalapati, M Addicoat, S Jin, T Sakurai, J Gao, H Xu, S Irle, S Seki, ... Nature Communications 6 (1), 7786, 2015 | 254 | 2015 |
| Combined experimental and theoretical studies on the photophysical properties of cycloparaphenylenes Y Segawa, A Fukazawa, S Matsuura, H Omachi, S Yamaguchi, S Irle, ... Organic & Biomolecular Chemistry 10, 5979-5984, 2012 | 244 | 2012 |
| Control of crystallinity and porosity of covalent organic frameworks by managing interlayer interactions based on self-complementary π-electronic force X Chen, M Addicoat, S Irle, A Nagai, D Jiang Journal of the American Chemical Society 135 (2), 546-549, 2013 | 241 | 2013 |
| Parameter calibration of transition-metal elements for the spin-polarized self-consistent-charge density-functional tight-binding (DFTB) method: Sc, Ti, Fe, Co, and Ni G Zheng, HA Witek, P Bobadova-Parvanova, S Irle, DG Musaev, ... Journal of Chemical Theory and Computation 3 (4), 1349-1367, 2007 | 236 | 2007 |
| Sensitivity of ammonia interaction with single-walled carbon nanotube bundles to the presence of defect sites and functionalities X Feng, S Irle, H Witek, K Morokuma, R Vidic, E Borguet Journal of the American Chemical Society 127 (30), 10533-10538, 2005 | 219 | 2005 |
| Creation of Superheterojunction Polymers via Direct Polycondensation: Segregated and Bicontinuous Donor–Acceptor π-Columnar Arrays in Covalent Organic Frameworks for Long-Lived … S Jin, M Supur, M Addicoat, K Furukawa, L Chen, T Nakamura, ... Journal of the American Chemical Society 137 (24), 7817-7827, 2015 | 199 | 2015 |
| Performance of the DFTB method in comparison to DFT and semiempirical methods for geometries and energies of C20–C86 fullerene isomers G Zheng, S Irle, K Morokuma Chemical physics letters 412 (1-3), 210-216, 2005 | 171 | 2005 |
| A π-Conjugated System with Flexibility and Rigidity that Shows Environment-Dependent RGB Luminescence C Yuan, S Saito, C Camacho, S Irle, I Hisaki, S Yamaguchi Journal of the American Chemical Society 135 (24), 8842-8845, 2013 | 167 | 2013 |
| Light-Emitting Covalent Organic Frameworks: Fluorescence Improving via Pinpoint Surgery and Selective Switch-On Sensing of Anions Z Li, N Huang, KH Lee, Y Feng, S Tao, Q Jiang, Y Nagao, S Irle, D Jiang Journal of the American Chemical Society 140 (39), 12374-12377, 2018 | 163 | 2018 |
Alister PageThe University of Newcastle, AustraliaVerified email at newcastle.edu.au
