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Irle, Stephan
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ResearcherID: E-8984-2011
URL: http://www.researcherid.com/rid/E-8984-2011
Subject: Chemistry; Materials Science; Physics
Keywords: quantum chemistry; complexity science; self-assembled systems; nanomaterials; excited states dynamics; catalysis & catalytic materials
ORCID: http://orcid.org/0000-0003-4995-4991
My Institutions (more details)
Primary Institution:
Sub-org/Dept: Computational Sciences and Engineering Division; Chemical Sciences Division
Role:
Description:
My URLs: http://www.linkedin.com/in/stephanirle
https://www.ornl.gov/staff-profile/stephan-irle
 
 

This list contains papers that I have authored.

publication(s)  
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1.  Title: The C(60) formation puzzle "solved": QM/MD simulations reveal the shrinking hot giant road of the dynamic fullerene self-assembly mechanism
 Author(s): Irle, Stephan; Zheng, Guishan; Wang, Zhi; et al.
 Source: Journal of Physical Chemistry B Volume: 110 Issue: 30 Pages: 14531-14545 Published: AUG 3 2006
 Times Cited: 150
 DOI: 10.1021/jp061173z
added
30-Sep-11
2.  Title: Sensitivity of ammonia interaction with single-walled carbon nanotube bundles to the presence of defect sites and functionalities
 Author(s): Feng, X; Irle, S; Witek, H; et al.
 Source: Journal of the American Chemical Society Volume: 127 Issue: 30 Pages: 10533-10538 Published: AUG 3 2005
 Times Cited: 136
 DOI: 10.1021/ja042998u
added
30-Sep-11
3.  Title: An n-Channel Two-Dimensional Covalent Organic Framework
 Author(s): Ding, Xuesong; Chen, Long; Honsho, Yoshihito; et al.
 Source: Journal of the American Chemical Society Volume: 133 Issue: 37 Pages: 14510-14513 Published: SEP 21 2011
 Times Cited: 135
 DOI: 10.1021/ja2052396
added
01-Nov-11
4.  Title: Conjugated organic framework with three-dimensionally ordered stable structure and delocalized pi clouds
 Author(s): Guo, Jia; Xu, Yanhong; Jin, Shangbin; et al.
 Source: Nature Communications Volume: 4 Published: NOV 2013
 Times Cited: 124
 DOI: 10.1038/ncomms3736
added
08-Jan-14
5.  Title: High-Rate Charge-Carrier Transport in Porphyrin Covalent Organic Frameworks: Switching from Hole to Electron to Ambipolar Conduction
 Author(s): Feng, Xiao; Liu, Lili; Honsho, Yoshihito; et al.
 Source: Angewandte Chemie-International Edition Volume: 51 Issue: 11 Pages: 2618-2622 Published: 2012
 Times Cited: 113
 DOI: 10.1002/anie.201106203
added
19-Apr-12
6.  Title: 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
 Author(s): Zheng, Guishan; Witek, Henryk A.; Bobadova-Parvanova, Petia; et al.
 Source: Journal of Chemical Theory and Computation Volume: 3 Issue: 4 Pages: 1349-1367 Published: JUL-AUG 2007
 Times Cited: 111
 DOI: 10.1021/ct600312f
added
30-Sep-11
7.  Title: Catalytic covalent organic frameworks via pore surface engineering
 Author(s): Xu, Hong; Chen, Xiong; Gao, Jia; et al.
 Source: Chemical Communications Volume: 50 Issue: 11 Pages: 1292-1294 Published: 2014
 Times Cited: 105
 DOI: 10.1039/c3cc48813f
added
23-Feb-14
8.  Title: Performance of the DFTB method in comparison to DFT and semiempirical methods for geometries and energies Of C-20-C-86 fullerene isomers
 Author(s): Zheng, GS; Irle, S; Morokuma, K
 Source: Chemical Physics Letters Volume: 412 Issue: 1-3 Pages: 210-216 Published: AUG 25 2005
 Times Cited: 103
 DOI: 10.1016/j.cplett.2005.06.105
added
22-Oct-11
9.  Title: Combined experimental and theoretical studies on the photophysical properties of cycloparaphenylenes
 Author(s): Segawa, Yasutomo; Fukazawa, Aiko; Matsuura, Sanae; et al.
 Source: Organic & Biomolecular Chemistry Volume: 10 Issue: 30 Pages: 5979-5984 Published: 2012
 Times Cited: 99
 DOI: 10.1039/c2ob25199j
added
06-Sep-12
10.  Title: An Ambipolar Conducting Covalent Organic Framework with Self-Sorted and Periodic Electron Donor-Acceptor Ordering
 Author(s): Feng, Xiao; Chen, Long; Honsho, Yoshihito; et al.
 Source: Advanced Materials Volume: 24 Issue: 22 Pages: 3026-3031 Published: JUN 12 2012
 Times Cited: 97
 DOI: 10.1002/adma.201201185
added
06-Sep-12
publication(s)  
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