Stephan Irle
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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), 1-8, 2013
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
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
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
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
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
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
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
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
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
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
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
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
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
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), 1-8, 2015
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
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
Comparison of interfacial electron transfer through carboxylate and phosphonate anchoring Groups
C She, J Guo, S Irle, K Morokuma, DL Mohler, H Zabri, F Odobel, ...
The Journal of Physical Chemistry A 111 (29), 6832-6842, 2007
Rapid growth of a single-walled carbon nanotube on an iron cluster: density-functional tight-binding molecular dynamics simulations
Y Ohta, Y Okamoto, S Irle, K Morokuma
ACS nano 2 (7), 1437-1444, 2008
COLUMBUS, an ab initio electronic structure program
H Lischka, R Shepard, I Shavitt, RM Pitzer, M Dallos, T Müller, PG Szalay, ...
Release, 2001
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