Irle Stephan Irle Stephan

… Alternative Names

IRLE Stephan イレステファン

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Researcher Number	00432336
Other IDs
Affiliation (based on the past Project Information) *help	2020: 名古屋大学, 理学研究科(WPI), 教授 2016: 名古屋大学, トランスフォーマティブトランスフォーマティブ生命分子研究所, 教授 2016: 名古屋大学, 理学研究科(WPI), 教授 2015 – 2016: 名古屋大学, トランスフォーマティブ生命分子研究所, 教授 2015: 名古屋大学, 理学部(WPI), 教授 … More 2014: 名古屋大学, 理学研究科(WPI), 教授 2014: 名古屋大学, 大学院理学研究科, 教授 2007 – 2010: Nagoya University, 高等研究院, 特任准教授 Less
Review Section/Research Field	Principal Investigator Physical chemistry / Science and Engineering / Physical chemistry Except Principal Investigator Functional solid state chemistry / Physical chemistry
Keywords	Principal Investigator 量子化学 / acetone adsorption / sidewall-sidewall interactions / SWCNT bundles / quantum chemistry / DFTB / computational chemistry / DFT / quantum mechanics / ionic liquids … More / computational / Monte Carlo / 分子動力学 / 量子化学分子動力学 / KMC / rare events / DFTB/MD / nanotubes / molecular dynamics / extended timescale / nanostructure formation / kinetic Monte Carlo / dispersion forces / グラフェンの浸食 / 分子動力学シミュレーション / 格子欠陥 / 単層カーボンナノチューブの酸化 / disnersion forces / IR強度 / 振動スペクトル / 誘電遮蔽効果 / 物理吸着 / 分散力 / 分子間相互作用 / 単層カーボンナノチューブ / 分散相互作用 / ナノカーボンシミュレーション … More Except Principal Investigator 誘電体物性 / 分子性固体 / 複合材料・物性 / 電気化学 / 表面・界面 / 物性化学 / 電解結晶化 / 2次電池 / 分子物性化学 / 二次電池 / 光電変換 / オペランド計測 / 電気2重層 / 有機エレクトロニクス / 固体電気化学 / 電子物性 / 反応動力学 / 計算科学 / 触媒反応 / ポテンシャル面 / 理論化学 / 生体反応機構 / 炭素ナノ構造 / 反応経路探索 / 化学反応 / 計算化学 Less

Novel Energy and Information Conversions, Created by Solid-State Electrochemical Processes
- Principal Investigator
  
  AWAGA Kunio
- Project Period (FY)
  2016 – 2020
- Research Category
  
  Grant-in-Aid for Scientific Research (S)
- Research Field
  
  Functional solid state chemistry
- Research Institution
  Nagoya University
大規模複雑系に適用可能な新規量子化学計算手法の開発と応用Principal Investigator
- Principal Investigator
  
  Irle Stephan
- Project Period (FY)
  2015 – 2016
- Research Category
  
  Grant-in-Aid for JSPS Fellows
- Research Field
  
  Physical chemistry
- Research Institution
  Nagoya University
Development of a direct kinetic Monte Carlo method for the investigation of nanostructure formation processesPrincipal Investigator
- Principal Investigator
  
  Irle Stephan
- Project Period (FY)
  2014 – 2016
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Research Field
  
  Physical chemistry
- Research Institution
  Nagoya University
Computational chemistry studies of chemical reactions of complex molecular systems
- Principal Investigator
  
  MOROKUMA Keiji
- Project Period (FY)
  2012 – 2014
- Research Category
  
  Grant-in-Aid for Scientific Research (A)
- Research Field
  
  Physical chemistry
- Research Institution
  Kyoto University
多層カーボンオニオンおよびナノチューブにおける分散力の量子化学的研究Principal Investigator
- Principal Investigator
  
  IRLE Stephan
- Project Period (FY)
  2008 – 2010
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Review Section
  
  Science and Engineering
- Research Institution
  Nagoya University
Theoretical study of carbon nanotube functionalization and degradationPrincipal Investigator
- Principal Investigator
  
  IRLE Stephan
- Project Period (FY)
  2008 – 2010
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Research Field
  
  Physical chemistry
- Research Institution
  Nagoya University
多層カーボンオニオンおよびナノチューブにおける分散力の量子化学的研究Principal Investigator
- Principal Investigator
  
  IRLE Stephan
- Project Period (FY)
  2007
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Review Section
  
  Science and Engineering
- Research Institution
  Nagoya University

All 2017 2016 2015 2014 2013 2010 2009 2008 Other

All Journal Article Presentation

[Journal Article] Cryptic bioactivity capacitated by synthetic hybrid plant peptides2017
- Author(s)
  Hirakawa Y, Shinohara H, Welke K, Irle S, Matsubayashi Y, Torii KU, Uchida N.
- Journal Title
  
  Nature Commun.
  
  Volume: 8 Issue: 1 Pages: 14318-14318
- DOI
  10.1038/ncomms14318
- Peer Reviewed / Acknowledgement Compliant / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-15H05957, KAKENHI-PUBLICLY-16H01237, KAKENHI-PUBLICLY-16H01462, KAKENHI-PROJECT-25221105, KAKENHI-PROJECT-15F15778, KAKENHI-PROJECT-14J08452, KAKENHI-PROJECT-26291057, KAKENHI-PROJECT-25840111, KAKENHI-PUBLICLY-16H01234
[Journal Article] Cycloparaphenylene as molecular porous carbon solid with uniform pores exhibiting adsorption-induced softness2016
- Author(s)
  H. Sakamoto, T. Fujimori, X. Li, K. Kaneko, K. Kan, N. Ozaki, Y. Hijikata, S. Irle, K. Itami
- Journal Title
  
  Chem. Sci.
  
  Volume: Just accepted Issue: 7 Pages: 4204-4210
- DOI
  10.1039/c6sc00092d
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26410013
[Journal Article] Spanning the “Parameter Space” of Chemical Vapor Deposition Graphene Growth with Quantum Chemical Simulations2016
- Author(s)
  A. J. Page, I. Mitchell, H.-B. Li, M.-G. Jiao, Y. Wang, S. Irle, K. Morokuma
- Journal Title
  
  J. Phys. Chem. C
  
  Volume: 120 Issue: 26 Pages: 13851-13864
- DOI
  10.1021/acs.jpcc.6b02673
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26410013
[Journal Article] Diversity in electronic structure and vibrational properties of fullerene isomers correlates with cage curvature2016
- Author(s)
  H. A. Witek, S. Irle
- Journal Title
  
  Carbon
  
  Volume: 100 Pages: 484-494
- DOI
  10.1016/j.carbon.2016.01.015
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26410013
[Journal Article] Automatized Parameterization of the Density-functional Tight-binding Method. II. Two-center Integrals2016
- Author(s)
  H. A. Witek, C.-P. Chou, G. Mazur, Y. Nishimura, S. Irle, Th. Frauenheim, K. Morokuma
- Journal Title
  
  J. Chin. Chem. Soc.
  
  Volume: 63(1) Issue: 1 Pages: 57-68
- DOI
  10.1002/jccs.201500066
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26410013
[Journal Article] Molecular dynamical modelling of endohedral fullerenes formation in plasma2016
- Author(s)
  A. S. Fedorov, E. A. Kovaleva, T. A. Lubkova, Z. I. Popov, A. A. Kuzubov, M. A. Visotin, S. Irle
- Journal Title
  
  IOP Conf. Series: Materials Science and Engineering
  
  Volume: 110 Pages: 012078-012078
- DOI
  10.1088/1757-899x/110/1/012078
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26410013
[Journal Article] Implementation of replica-exchange umbrella sampling to DFTB+ simulation package2016
- Author(s)
  S. Ito, S. Irle, Y. Okamoto
- Journal Title
  
  Comp. Phys. Commun.
  
  Volume: accepted Pages: 1-10
- DOI
  10.1016/j.cpc.2016.02.010
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26410013, KAKENHI-ORGANIZER-25102001, KAKENHI-PLANNED-25102009, KAKENHI-PROJECT-25247071
[Journal Article] A Macrocyclic Fluorophore Dimer with Flexible Linkers: Bright Excimer Emission with Long Fluorescence Lifetime2016
- Author(s)
  H. Osaki, C.-M. Chou, M. Taki, K. Welke, D. Yokogawa, S. Irle, Y. Sato, T. Higashiyama, S. Saito, A. Fukazawa, S. Yamaguchi
- Journal Title
  
  Angewandte Chemistry International Edition
  
  Volume: 55 Issue: 25 Pages: 7131-7136
- DOI
  10.1002/anie.201602239
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-15H01083, KAKENHI-PROJECT-15H05482, KAKENHI-PROJECT-15F15778, KAKENHI-PROJECT-15K05385
[Journal Article] Self-assembly of endohedral metallofullerenes: a decisive role of cooling gas and metal–carbon bonding2016
- Author(s)
  Q. Deng, Th. Heine, S. Irle, A. A. Popov
- Journal Title
  
  Nanoscale
  
  Volume: 8(6) Issue: 6 Pages: 3796-3808
- DOI
  10.1039/c5nr08645k
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26410013
[Journal Article] Automatized Parameterization of DFTB using Particle Swarm Optimization2016
- Author(s)
  C.-P. Chou, Y. Nishimura, C.-C. Fan, G. Mazur, S. Irle, H. A. Witek
- Journal Title
  
  J. Chem. Theory Comput.
  
  Volume: 12(1) Issue: 1 Pages: 53-64
- DOI
  10.1021/acs.jctc.5b00673
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26410013
[Journal Article] A Global Reaction Route Mapping-based Kinetic Monte Carlo Algorithm2016
- Author(s)
  Izaac Mitchel, Stephan Irle, Alister J. Page
- Journal Title
  
  J. Chem. Phys.
  
  Volume: 145 Issue: 2
- DOI
  10.1063/1.4954660
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26410013
[Journal Article] QM/MD studies on graphene growth from small islands on the Ni(111) surface2016
- Author(s)
  M. Jiao, W. Song, H.-J. Qian, Y. Wang, Z. Wu, S. Irle, Keiji Morokuma
- Journal Title
  
  Nanoscale
  
  Volume: 8(5) Pages: 3067-3074
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26410013
[Journal Article] Locking Covalent Organic Frameworks with Hydrogen Bonds: General and Remarkable Effects on Crystalline Structure, Physical Properties, and Photochemical Activities2015
- Author(s)
  X. Chen, M. Addicoat, E. Jin, L. Zhai, H. Xu, N. Huang, Z. Guo, L. Liu, S. Irle, D. Jiang
- Journal Title
  
  J. Am. Chem. Soc. (Communication)
  
  Volume: 137 Issue: 9 Pages: 3241-3247
- DOI
  10.1021/ja509602c
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-26410013, KAKENHI-PROJECT-24245030
[Journal Article] Third-order density-functional tight-binding combined with the fragment molecular orbital method2015
- Author(s)
  Y. Nishimoto, D. G. Fedorov, S. Irle
- Journal Title
  
  Chem. Phys. Lett.
  
  Volume: 636 Pages: 90-96
- DOI
  10.1016/j.cplett.2015.07.022
- NAID
  120005674619
- Data Source
  KAKENHI-PROJECT-26410013
[Journal Article] Insights into carbon nanotube and graphene formation mechanisms from molecular simulations2015
- Author(s)
  A. J. Page, F. Ding, S. Irle, K. Morokuma
- Journal Title
  
  Rep. Prog. Phys.
  
  Volume: 78 Issue: 3 Pages: 036501-036501
- DOI
  10.1088/0034-4885/78/3/036501
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-26410013
[Journal Article] Large-Scale Quantum-Mechanical Molecular Dynamics Simulations Using Density-Functional Tight-Binding Combined with the Fragment Molecular Orbital Method2015
- Author(s)
  Y. Nishimoto, H. Nakata, D. G. Fedorov, S. Irle
- Journal Title
  
  J. Chem. Phys. Lett.
  
  Volume: 6(24) Issue: 18 Pages: 5034-5039
- DOI
  10.1021/jz4015647
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26410013
[Journal Article] Fabrication and Optical Probing of Highly Extended, Ultrathin Graphene Nanoribbons in Carbon Nanotubes2015
- Author(s)
  H.E. Lim, Y. Miyata, M. Fujihara, S. Okada, Z. Liu, Arifin, K. Sato, H. Omachi, R. Kitaura, S. Irle, K. Suenaga, H. Shinohara
- Journal Title
  
  ACS nano
  
  Volume: 未確定 Issue: 5 Pages: 5034-5040
- DOI
  10.1021/nn507408m
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-24750180, KAKENHI-PROJECT-25887029, KAKENHI-PUBLICLY-26107530, KAKENHI-PROJECT-26410013, KAKENHI-PROJECT-15K21073, KAKENHI-PLANNED-25107002, KAKENHI-PLANNED-25107003
[Journal Article] Density-Functional Tight-Binding Combined with the Fragment Molecular Orbital Method2014
- Author(s)
  Yoshio Nishimoto, Dmitri G. Fedorov, and Stephan Irle
- Journal Title
  
  Journal of Chemical Theory and Computation
  
  Volume: 10 Issue: 11 Pages: 4801-4812
- DOI
  10.1021/ct500489d
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-12J04986, KAKENHI-PROJECT-26410013
[Journal Article] Quantum dynamics simulations reveal vibronic effects on the optical properties of [n]cycloparaphenylenes2014
- Author(s)
  V. S. Reddy, C. Camacho, J. Xia, R. Jasti, S. Irle
- Journal Title
  
  J. Chem. Theory Comput.
  
  Volume: 10 Issue: 9 Pages: 4025-4036
- DOI
  10.1021/ct500524y
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-26410013
[Journal Article] Super-Reduced Polyoxometalates: Excellent Molecular Cluster Battery Components and Semipermeable Molecular Capacitors2014
- Author(s)
  Yoshio Nishimoto, Daisuke Yokogawa, Hirofumi Yoshikawa, Kunio Awaga, and Stephan Irle
- Journal Title
  
  Journal of the American Society
  
  Volume: 136 Issue: 25 Pages: 9042-9052
- DOI
  10.1021/ja5032369
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-12J04986, KAKENHI-PROJECT-24750015, KAKENHI-PROJECT-25620160, KAKENHI-PROJECT-26288034, KAKENHI-PROJECT-26410013
[Journal Article] Direct evidence of active and inactive phases of Fe catalyst nanoparticles for carbon nanotube formation2014
- Author(s)
  S. Mazzucco, Y. Wang, M. Tanase, M. Picher, K. Li, Z. Wu, S. Irle, R. Sharma
- Journal Title
  
  J. Catalysis
  
  Volume: 319 Pages: 54-60
- DOI
  10.1016/j.jcat.2014.07.023
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-26410013
[Journal Article] Graphene Nucleation on a Surface-Molten Copper Catalyst: Quantum Chemical Molecular Dynamics Simulations2014
- Author(s)
  H-B. Li, A. J. Page, C. Hettich, B. Aradi, C. Koehler, T. Frauenheim, S. Irle and K. Morokuma
- Journal Title
  
  Chem. Sci.
  
  Volume: 5 Issue: 9 Pages: 3493-3500
- DOI
  10.1039/c4sc00491d
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-24245005
[Journal Article] Revealing the Dual Role of Hydrogen for Defect Healing and Growth Inhibition In Polycyclic Aromatic Hydrocarbon Formation with QM/MD Simulations2013
- Author(s)
  H.-B. Li, A. J. Page, S. Irle, K. Morokuma
- Journal Title
  
  J. Phys. Chem. Lett.
  
  Volume: 4 Issue: 14 Pages: 23232327-23232327
- DOI
  10.1021/jz400925f
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24245005
[Journal Article] Quantum Chemical Prediction of Reaction Pathways and Rate Constants for Dissociative Adsorption of NO and NO_2 With Monovacancy Defects on Graphite(0001)Surfaces2010
- Author(s)
  S.C.Xu, S.Irle, ^* M.C.Lin^*
- Journal Title
  
  Journal of Physical Chemistry C 114
  
  Pages: 8375-8382
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20550012
[Journal Article] Temperature and pressure dependence of molecular adsorption on single wall carbon nanotubes and the existence of an "adsorption/desorption pressure gap"2010
- Author(s)
  D.Kazachkin, Y.Nishimura, S.Irle, X.Feng, R.Vidic, E.Borguet
- Journal Title
  
  Carbon 48
  
  Pages: 1867-1875
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20038023
[Journal Article] Carbon Spiral Helix, a Novel Nanoarchitecture Derived from Monovacancy Defects in Graphene?2010
- Author(s)
  X.Gao, L.Liu, S.Irle,^* S.Nagase^*
- Journal Title
  
  Angew. Chemie Int. Ed. 49
  
  Pages: 3200-3202
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20550012
[Journal Article]2010
- Author(s)
  X.Gao, L.Liu, S.Irle, S.Nagase
- Journal Title
  
  Angew.Chemie Int.Ed. 49
  
  Pages: 3200-3200
- Data Source
  KAKENHI-PROJECT-20550012
[Journal Article]2010
- Author(s)
  A.J.Page, Y.Ohta, Y.Okamoto, S.Irle, K.Morokuma
- Journal Title
  
  Acc.Chem.Res. 43
  
  Pages: 1385-1385
- Data Source
  KAKENHI-PROJECT-20550012
[Journal Article]2009
- Author(s)
  S.C.Xu, D.G.Musaev, S.Irle, M.C.Lin
- Journal Title
  
  Journal of Physical Chemistry C 113
  
  Pages: 18772-18772
- Data Source
  KAKENHI-PROJECT-20550012
[Journal Article]2009
- Author(s)
  S.C.Xu, S.Irle, M.C.Lin
- Journal Title
  
  Journal of Physical Chemistry C 114
  
  Pages: 8375-8375
- Data Source
  KAKENHI-PROJECT-20550012
[Journal Article] Quantum Chemical Prediction of Reaction Pathways and Rate Constants for Dissociative Adsorption of CO and CO_2 on Defective Graphite(0001)Surfaces2009
- Author(s)
  S.C.Xu, D.G.Musaev, ^* S. Irle, ^* M.C.Lin^*
- Journal Title
  
  Journal of Physical Chemistry C 113
  
  Pages: 18772-18777
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20550012
[Journal Article] Interaction of acetone with single wall carbon nanotubes at cryogenic temperatures: A combined temperature programmed desorption and theoretical study2008
- Author(s)
  D. Kazachkin, Y. Nishimura, S. Irle, K. Morokuma, R. Vidic, and E. Borguet
- Journal Title
  
  Langmuir (印刷中)
  
  Pages: 101021800030-101021800030
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19029022
[Journal Article]2008
- Author(s)
  Z.Wang, S.Irle, G.Zheng, K.Morokuma
- Journal Title
  
  Journal of Physical Chemistry C 112
  
  Pages: 12697-12697
- Data Source
  KAKENHI-PROJECT-20550012
[Journal Article] Interaction of acetone with single wall carbon nanotubes at cryogenic temperatures : A combined temperature programmed desorption and theoretical study2008
- Author(s)
  D. Kazachkin, Y. Nishimura, S. Irle, K. Morokuma, R. Vidic, and E. Borauet
- Journal Title
  
  Langmuir 24
  
  Pages: 7848-7856
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20038023
[Journal Article] Analysis of the Linear Relationship Between Reaction Energies of Electrophilic SWNT Additions and Sidewall Curvature : Chiral Nanotubes2008
- Author(s)
  Z. Wang, S. Irle, G. Zheng, K. Morokuma
- Journal Title
  
  Journal of Physical Chemistry C 112
  
  Pages: 12697-12705
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20550012
[Presentation] Molecular Dynamics in Computational Materials Sciences: From the Study of Nanostructure Formation to the Design of Fluorescent Dyes2016
- Author(s)
  S. Irle
- Organizer
  Computational Chemistry (CC) symposium, International Conference on Computational Methods in Science and Engineering (ICCMSE) 2016
- Place of Presentation
  Metropolitan Hotel, Athens, Greece
- Year and Date
  2016-03-17
- Invited
- Data Source
  KAKENHI-PROJECT-26410013
[Presentation] Simulations of dynamic C60-Ih self-assembly cut the Gordian Knot: Coexistence of bottom-up and top-down mechanisms2015
- Author(s)
  S. Irle
- Organizer
  Molecular Designs for Advance Materials: Workshop and Conference
- Place of Presentation
  Chiang Mai University, Thailand
- Year and Date
  2015-11-24
- Invited
- Data Source
  KAKENHI-PROJECT-26410013
[Presentation] Fun with graphenes: Quantum chemical simulations of synthesis and hydrogenation dynamics2015
- Author(s)
  S. Irle
- Organizer
  Satellite meeting of the 15th International Congress of Quantum Chemistry (ICQC)
- Place of Presentation
  Hefei, China
- Year and Date
  2015-06-14
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26410013
[Presentation] A priori prediction of chemical reaction mechanisms in complex systems based on quantum chemical molecular dynamics2015
- Author(s)
  S. Irle
- Organizer
  Pacifichem 2015
- Place of Presentation
  Honolulu, HI, U.S.A.
- Year and Date
  2015-12-15
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26410013
[Presentation] Calculation of Charge Carrier Mobility in Covalent Organic Frameworks2015
- Author(s)
  S. Irle
- Organizer
  Pacifichem 2015
- Place of Presentation
  Honolulu, HI, U.S.A.
- Year and Date
  2015-12-15
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26410013
[Presentation] Graphene : molecular structure, vibrational spectroscopy, and hydrogen chemisorption2010
- Author(s)
  Stephan Irle
- Organizer
  G-COE International Symposium on Physical Chemistry - Structures, Reactions, and Other Chemical Properties of Molecular Systems
- Place of Presentation
  仙台市、東北大学
- Data Source
  KAKENHI-PROJECT-20550012
[Presentation] Simulations of dynamic C60-Ih self-assembly cut the Gordian Knot: Coexistence of bottom-up and top-down mechanisms
- Author(s)
  Stephan Irle
- Organizer
  47th Fullerene-Nanotubes-Graphene General Symposium
- Place of Presentation
  Nagoya University, Nagoya
- Year and Date
  2014-09-03 – 2014-09-05
- Data Source
  KAKENHI-PROJECT-26410013
[Presentation] Calculation of Charge Carrier Mobility in Covalent Organic Frameworks
- Author(s)
  Stephan Irle
- Organizer
  XIXth International Workshop on Quantum Systems in Chemistry, Physics and Biology (QSCP XIX)
- Place of Presentation
  Taipei, Taiwan
- Year and Date
  2014-11-11 – 2014-11-17
- Invited
- Data Source
  KAKENHI-PROJECT-26410013
[Presentation] Unusual fluorescence from lanthanide-containing endohedral metallofullerenes and metal carbide fullerenes
- Author(s)
  S. Irle, J. Wang, T. Kowalczyk
- Organizer
  XI GIRONA SEMINAR on Carbon, Metal, and Carbon-Metal Clusters: From Theory to Applications
- Place of Presentation
  Girona, Spain
- Year and Date
  2014-06-30 – 2014-07-03
- Invited
- Data Source
  KAKENHI-PROJECT-26410013
[Presentation] CPP fluorescence and seeded SWCNT growth mechanisms probed in quantum chemical simulations
- Author(s)
  Stephan Irle
- Organizer
  Fusion Conference “From Carbon-Rich Molecules to Carbon-Based Materials”
- Place of Presentation
  El Jadida, Morocco
- Year and Date
  2014-09-22 – 2014-09-25
- Invited
- Data Source
  KAKENHI-PROJECT-26410013
[Presentation] Recent developments for the quantum chemical investigation of systems with high structural complexity
- Author(s)
  Stephan Irle
- Organizer
  Satellite Meeting “Japan-Russia Joint Symposium - Chemical Theory for Complex Systems” of the International Conference “Molecular Complexity in Modern Chemistry [MCMC-2014]
- Place of Presentation
  Moscow, Russia
- Year and Date
  2014-09-13 – 2014-09-19
- Invited
- Data Source
  KAKENHI-PROJECT-26410013

1. MOROKUMA Keiji (40111083)

# of Collaborated Projects: 1 results

# of Collaborated Products: 2 results
2. MAEDA Satoshi (60584836)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
3. AWAGA Kunio (10202772)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
4. 原田潤 (00313172)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
5. 吉川浩史 (60397453)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
6. 横川大輔 (90624239)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
7. WELKE KAI

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
8. SAITO Shohei

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
9. MIYATA Yasumitsu

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
10. 松林嘉克

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results

Irle Stephan Irle Stephan

IRLE Stephan イレ ステファン

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Novel Energy and Information Conversions, Created by Solid-State Electrochemical Processes

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大規模複雑系に適用可能な新規量子化学計算手法の開発と応用Principal Investigator

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Development of a direct kinetic Monte Carlo method for the investigation of nanostructure formation processesPrincipal Investigator

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Computational chemistry studies of chemical reactions of complex molecular systems

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多層カーボンオニオンおよびナノチューブにおける分散力の量子化学的研究Principal Investigator

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Theoretical study of carbon nanotube functionalization and degradationPrincipal Investigator

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多層カーボンオニオンおよびナノチューブにおける分散力の量子化学的研究Principal Investigator

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[Journal Article] Cryptic bioactivity capacitated by synthetic hybrid plant peptides2017

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[Journal Article] Cycloparaphenylene as molecular porous carbon solid with uniform pores exhibiting adsorption-induced softness2016

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[Journal Article] Spanning the “Parameter Space” of Chemical Vapor Deposition Graphene Growth with Quantum Chemical Simulations2016

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[Journal Article] Diversity in electronic structure and vibrational properties of fullerene isomers correlates with cage curvature2016

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[Journal Article] Automatized Parameterization of the Density-functional Tight-binding Method. II. Two-center Integrals2016

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[Journal Article] Molecular dynamical modelling of endohedral fullerenes formation in plasma2016

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[Journal Article] Implementation of replica-exchange umbrella sampling to DFTB+ simulation package2016

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IRLE Stephan イレステファン

[Journal Article] Self-assembly of endohedral metallofullerenes: a decisive role of cooling gas and metal–carbon bonding2016