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Stephan Irle
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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
8982020
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
7842020
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
6162013
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
4132012
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
4092012
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
3792011
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
3662015
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
3452014
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
3222013
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
3082015
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
3022006
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
2982012
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
2922013
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
2712012
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
2522007
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
2322015
A stable and conductive metallophthalocyanine framework for electrocatalytic carbon dioxide reduction in water
N Huang, KH Lee, Y Yue, X Xu, S Irle, Q Jiang, D Jiang
Angewandte Chemie International Edition 59 (38), 16587-16593, 2020
2312020
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
2212005
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
2002018
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
1932013
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