Stephan Irle - Publications

Affiliations: 
1988-1993 Universität Siegen 
 1993-1997 University of Vienna, Wien, Wien, Austria 
 1997-2006 Emory University, Atlanta, GA 
 2006-2006 Kyoto University, Kyōto-shi, Kyōto-fu, Japan 
 2006-2017 Nagoya University, Nagoya-shi, Aichi-ken, Japan 
 2017- Oak Ridge National Laboratory, Oak Ridge, TN, United States 
Area:
quantum chemistry, molecular dynamics, complex systems
Website:
https://www.ornl.gov/staff-profile/stephan-irle

186 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2020 Jiang D, Huang N, Lee KH, Irle S, Jiang Q, Yue Y, Xu X. A Stable and Conductive Metallophthalocyanine Framework for Electrocatalytic Carbon Dioxide Reduction in Water. Angewandte Chemie (International Ed. in English). PMID 32436331 DOI: 10.1002/anie.202005274  1
2020 Jiang D, Jin E, Geng K, Lee KH, Jiang W, Li J, Jiang Q, Irle S. Topology-Templated Synthesis of Crystalline Porous Covalent Organic Frameworks. Angewandte Chemie (International Ed. in English). PMID 32329936 DOI: 10.1002/anie.202004728  1
2020 Barca GMJ, Bertoni C, Carrington L, Datta D, De Silva N, Deustua JE, Fedorov DG, Gour JR, Gunina AO, Guidez E, Harville T, Irle S, Ivanic J, Kowalski K, Leang SS, et al. Recent developments in the general atomic and molecular electronic structure system. The Journal of Chemical Physics. 152: 154102. PMID 32321259 DOI: 10.1063/5.0005188  1
2020 Kammert J, Moon J, Cheng Y, Daemen LL, Irle S, Fung V, Liu J, Page K, Ma X, Phaneuf V, Tong J, Ramirez-Cuesta AJ, Wu Z. On the Nature of Reactive Hydrogen for Ammonia Synthesis over a Ru/C12A7 Electride Catalyst. Journal of the American Chemical Society. PMID 32248688 DOI: 10.1021/jacs.0c02345  1
2020 Hourahine B, Aradi B, Blum V, Bonafé F, Buccheri A, Camacho C, Cevallos C, Deshaye MY, Dumitrică T, Dominguez A, Ehlert S, Elstner M, van der Heide T, Hermann J, Irle S, et al. DFTB+, a software package for efficient approximate density functional theory based atomistic simulations. The Journal of Chemical Physics. 152: 124101. PMID 32241125 DOI: 10.1063/1.5143190  1
2020 Irle S, Vuong VQ, Elayyan MH, Talipov MR, Abel SM. Protein Molecular Dynamics Simulations with Approximate QM: What Can We Learn? Methods in Molecular Biology (Clifton, N.J.). 2114: 149-161. PMID 32016892 DOI: 10.1007/978-1-0716-0282-9_10  1
2019 Anand N, Welke K, Irle S, Vennapusa SR. Nonadiabatic excited-state intramolecular proton transfer in 3-hydroxyflavone: S state involvement via multi-mode effect. The Journal of Chemical Physics. 151: 214304. PMID 31822077 DOI: 10.1063/1.5127271  1
2019 Hayashi T, Lee KH, Iida H, Yashima E, Irle S, Hijikata Y. The helix-inversion mechanism in double-stranded helical oligomers bridged by rotary cyclic boronate esters. Journal of Computational Chemistry. PMID 31095769 DOI: 10.1002/jcc.25856  1
2019 Moon JH, Manandhar P, Torabi H, Rohman MR, Mathivathanan L, Lee KH, Irle S. Phenyleneethynylene trimer-based rigid-flexible [2+2] macrocycles for nucleic acid labelling in live cells. Chemical Communications (Cambridge, England). PMID 31049491 DOI: 10.1039/c9cc02162k  1
2019 Vuong VQ, Nishimoto Y, Fedorov DG, Sumpter BG, Niehaus TA, Irle S. The Fragment Molecular Orbital Method Based on Long-range Corrected Density-Functional Tight-Binding. Journal of Chemical Theory and Computation. PMID 30998360 DOI: 10.1021/acs.jctc.9b00108  1
2019 Ousaka N, Yamamoto S, Iida H, Iwata T, Ito S, Hijikata Y, Irle S, Yashima E. Water-mediated deracemization of a bisporphyrin helicate assisted by diastereoselective encapsulation of chiral guests. Nature Communications. 10: 1457. PMID 30926811 DOI: 10.1038/s41467-019-09443-z  1
2019 Moon S, Hijikata Y, Irle S. Structural transformations of graphene exposed to nitrogen plasma: quantum chemical molecular dynamics simulations. Physical Chemistry Chemical Physics : Pccp. PMID 30888388 DOI: 10.1039/c8cp06159a  1
2019 Kimura R, Hijikata Y, Eveleens CA, Page AJ, Irle S. Chiral-selective etching effects on carbon nanotube growth at edge carbon atoms. Journal of Computational Chemistry. 40: 375-380. PMID 30548651 DOI: 10.1002/jcc.25610  1
2018 Lee KH, Schnupf U, Sumpter BG, Irle S. Performance of Density-Functional Tight-Binding in Comparison to Ab Initio and First-Principles Methods for Isomer Geometries and Energies of Glucose Epimers in Vacuo and Solution. Acs Omega. 3: 16899-16915. PMID 31458314 DOI: 10.1021/acsomega.8b02213  1
2018 Uraguchi D, Kuwata K, Hijikata Y, Yamaguchi R, Imaizumi H, Am S, Rakers C, Mori N, Akiyama K, Irle S, McCourt P, Kinoshita T, Ooi T, Tsuchiya Y. A femtomolar-range suicide germination stimulant for the parasitic plant . Science (New York, N.Y.). 362: 1301-1305. PMID 30545887 DOI: 10.1126/science.aau5445  1
2018 Chou CP, Witek H, Irle S. When finite becomes infinite: convergence properties of vibrational spectra of oligomer chains. Journal of Molecular Modeling. 24: 288. PMID 30242484 DOI: 10.1007/s00894-018-3824-3  1
2018 Li Z, Huang N, Lee KH, Feng Y, Tao S, Jiang Q, Nagao Y, Irle S, Jiang D. Light-Emitting Covalent Organic Frameworks: Fluorescence Improving via Pinpoint Surgery and Selective Switch-On Sensing of Anions. Journal of the American Chemical Society. PMID 30226979 DOI: 10.1021/jacs.8b08380  1
2018 Daengngern R, Camacho C, Kungwan N, Irle S. Theoretical Prediction and Analysis of the UV/Vis Absorption and Emission Spectra of Chiral Carbon Nanorings. The Journal of Physical Chemistry. A. PMID 30160478 DOI: 10.1021/acs.jpca.8b07270  1
2018 Ito S, Wang Y, Okamoto Y, Irle S. Quantum chemical replica-exchange umbrella sampling molecular dynamics simulations reveal the formation mechanism of iron phthalocyanine from iron and phthalonitrile. The Journal of Chemical Physics. 149: 072332. PMID 30134675 DOI: 10.1063/1.5026956  1
2018 Mitchell I, Irle S, Page AJ. Inducing regioselective chemical reactivity in graphene with alkali metal intercalation. Physical Chemistry Chemical Physics : Pccp. PMID 30022198 DOI: 10.1039/c8cp02903b  1
2018 Wang HW, Vlcek L, Neuefeind JC, Page K, Irle S, Simonson JM, Stack AG. Decoding Oxyanion Aqueous Solvation Structure: A Potassium-Nitrate Example at Saturation. The Journal of Physical Chemistry. B. PMID 29991255 DOI: 10.1021/acs.jpcb.8b05895  0.24
2018 Krstic PS, Han L, Irle S, Nakai H. Simulations of the synthesis of boron-nitride nanostructures in a hot, high pressure gas volume. Chemical Science. 9: 3803-3819. PMID 29780513 DOI: 10.1039/c8sc00667a  1
2018 Suzuki N, Suda K, Yokogawa D, Kitoh-Nishioka H, Irle S, Ando A, Abegão LMG, Kamada K, Fukazawa A, Yamaguchi S. Near infrared two-photon-excited and -emissive dyes based on a strapped excited-state intramolecular proton-transfer (ESIPT) scaffold. Chemical Science. 9: 2666-2673. PMID 29719675 DOI: 10.1039/c8sc00066b  1
2018 Cui Q, Irle S, Musaev J. Keiji Morokuma (1934-2017). Angewandte Chemie (International Ed. in English). PMID 29392802 DOI: 10.1002/anie.201800390  1
2017 Arifin, Yokogawa D, Schnupf U, Irle S. Statistical Mechanics-Based Theoretical Investigation of Solvation Effects on Glucose Anomer Preferences. The Journal of Physical Chemistry. B. PMID 29271652 DOI: 10.1021/acs.jpcb.7b10270  1
2017 Srivastava A, Hirota T, Irle S, Tama F. Conformational dynamics of human Protein Kinase CK2α and its effect on function and inhibition. Proteins. PMID 29243286 DOI: 10.1002/prot.25444  1
2017 Vuong QV, Akkarapattiakal Kuriappan J, Kubillus M, Kranz J, Mast T, Niehaus TA, Irle S, Elstner M. Parametrization and Benchmark of the Long-range Corrected DFTB2 for Organic Molecules. Journal of Chemical Theory and Computation. PMID 29232515 DOI: 10.1021/acs.jctc.7b00947  1
2017 Reddy VS, Irle S. An indirect intersystem crossing (S1→T3/T2→T1)promoted by Jahn-Teller effect in cycloparaphenylenes. Journal of Chemical Theory and Computation. PMID 28892382 DOI: 10.1021/acs.jctc.7b00166  1
2017 Ozaki N, Sakamoto H, Nishihara T, Fujimori T, Hijikata Y, Kimura R, Irle S, Itami K. Electro-Activated Conductivity and White Light Emission of a Hydrocarbon Nanoring-Iodine Assembly. Angewandte Chemie (International Ed. in English). PMID 28585773 DOI: 10.1002/anie.201703648  1
2017 Wang J, Zhao YY, Lee PH, Irle S. Er(3+) Photoluminescence in Er2@C82 and Er2C2@C82 Metallofullerenes Elucidated by Density Functional Theory. Inorganic Chemistry. PMID 28537743 DOI: 10.1021/acs.inorgchem.7b00695  1
2017 Nishimoto Y, Kondo H, Yamaguchi K, Yokogawa D, Yamaguchi J, Itami K, Irle S. Theoretical Elucidation of Potential Enantioselectivity in a Pd-Catalyzed Aromatic C-H Coupling Reaction. The Journal of Organic Chemistry. PMID 28398736 DOI: 10.1021/acs.joc.6b02675  1
2017 Iida H, Ohmura K, Noda R, Iwahana S, Katagiri H, Ousaka N, Hayashi T, Hijikata Y, Irle S, Yashima E. Double-Stranded Helical Oligomers Covalently Bridged by Rotary Cyclic Boronate Esters. Chemistry, An Asian Journal. 12: 927-935. PMID 28198115 DOI: 10.1002/asia.201700162  1
2017 Surakhot Y, Laszlo V, Chitpakdee C, Promarak V, Sudyoadsuk T, Kungwan N, Kowalczyk T, Irle S, Jungsuttiwong S. Theoretical rationalization for reduced charge recombination in bulky carbazole-based sensitizers in solar cells. Journal of Computational Chemistry. PMID 28192642 DOI: 10.1002/jcc.24751  1
2017 Hirakawa Y, Shinohara H, Welke K, Irle S, Matsubayashi Y, Torii KU, Uchida N. Cryptic bioactivity capacitated by synthetic hybrid plant peptides. Nature Communications. 8: 14318. PMID 28165456 DOI: 10.1038/ncomms14318  1
2017 Bhaumik A, Bhanja P, Bhunia K, Pradhan D, Das SK, Kimura R, Hijikata Y, Irle S. A new triazine based covalent organic framework for high-performance capacitive energy storage. Chemsuschem. PMID 28058807 DOI: 10.1002/cssc.201601571  1
2016 Sakamoto H, Fujimori T, Li X, Kaneko K, Kan K, Ozaki N, Hijikata Y, Irle S, Itami K. Cycloparaphenylene as a molecular porous carbon solid with uniform pores exhibiting adsorption-induced softness. Chemical Science. 7: 4204-4210. PMID 30155066 DOI: 10.1039/c6sc00092d  1
2016 Nozawa R, Tanaka H, Cha WY, Hong Y, Hisaki I, Shimizu S, Shin JY, Kowalczyk T, Irle S, Kim D, Shinokubo H. Stacked antiaromatic porphyrins. Nature Communications. 7: 13620. PMID 27901014 DOI: 10.1038/ncomms13620  1
2016 Feng X, Ding X, Chen L, Wu Y, Liu L, Addicoat M, Irle S, Dong Y, Jiang D. Two-dimensional artificial light-harvesting antennae with predesigned high-order structure and robust photosensitising activity. Scientific Reports. 6: 32944. PMID 27622274 DOI: 10.1038/srep32944  1
2016 Mitchell I, Irle S, Page AJ. A global reaction route mapping-based kinetic Monte Carlo algorithm. The Journal of Chemical Physics. 145: 024105. PMID 27421395 DOI: 10.1063/1.4954660  1
2016 Saito S, Nobusue S, Tsuzaka E, Yuan C, Mori C, Hara M, Seki T, Camacho C, Irle S, Yamaguchi S. Light-melt adhesive based on dynamic carbon frameworks in a columnar liquid-crystal phase. Nature Communications. 7: 12094. PMID 27373592 DOI: 10.1038/ncomms12094  1
2016 Nishizawa H, Nishimura Y, Kobayashi M, Irle S, Nakai H. Three pillars for achieving quantum mechanical molecular dynamics simulations of huge systems: Divide-and-conquer, density-functional tight-binding, and massively parallel computation. Journal of Computational Chemistry. PMID 27317328 DOI: 10.1002/jcc.24419  1
2016 Usui K, Irle S, Yokogawa D. Understanding of the Off-On Response Mechanism in Caged Fluorophores Based on Quantum and Statistical Mechanics. The Journal of Physical Chemistry. B. 120: 4449-56. PMID 27136197 DOI: 10.1021/acs.jpcb.6b02298  1
2016 Osaki H, Chou CM, Taki M, Welke K, Yokogawa D, Irle S, Sato Y, Higashiyama T, Saito S, Fukazawa A, Yamaguchi S. A Macrocyclic Fluorophore Dimer with Flexible Linkers: Bright Excimer Emission with a Long Fluorescence Lifetime. Angewandte Chemie (International Ed. in English). PMID 27121201 DOI: 10.1002/anie.201602239  1
2016 Deng Q, Heine T, Irle S, Popov AA. Self-assembly of endohedral metallofullerenes: a decisive role of cooling gas and metal-carbon bonding. Nanoscale. PMID 26815243 DOI: 10.1039/c5nr08645k  1
2016 Jiao M, Song W, Qian HJ, Wang Y, Wu Z, Irle S, Morokuma K. QM/MD studies on graphene growth from small islands on the Ni(111) surface. Nanoscale. PMID 26785739 DOI: 10.1039/c5nr07680c  1
2016 Arifin, Puripat M, Yokogawa D, Parasuk V, Irle S. Glucose transformation to 5-hydroxymethylfurfural in acidic ionic liquid: A quantum mechanical study. Journal of Computational Chemistry. 37: 327-35. PMID 26453901 DOI: 10.1002/jcc.24214  1
2016 Fedorov AS, Kovaleva EA, Lubkova TA, Popov ZI, Kuzubov AA, Visotin MA, Irle S. Molecular dynamical modelling of endohedral fullerenes formation in plasma Iop Conference Series: Materials Science and Engineering. 110. DOI: 10.1088/1757-899X/110/1/012078  1
2016 Ito S, Irle S, Okamoto Y. Implementation of replica-exchange umbrella sampling in the DFTB+ semiempirical quantum chemistry package Computer Physics Communications. DOI: 10.1016/j.cpc.2016.02.010  1
2016 Witek HA, Chou CP, Mazur G, Nishimura Y, Irle S, Aradi B, Frauenheim T, Morokuma K. Automatized Parameterization of the Density-functional Tight-binding Method. II. Two-center Integrals Journal of the Chinese Chemical Society. 63: 57-68. DOI: 10.1002/jccs.201500066  1
2015 Usui K, Ando M, Yokogawa D, Irle S. Understanding the On-Off Switching Mechanism in Cationic Tetravalent Group-V-Based Fluoride Molecular Sensors Using Orbital Analysis. The Journal of Physical Chemistry. A. PMID 26647787 DOI: 10.1021/acs.jpca.5b09709  1
2015 Nishimoto Y, Nakata H, Fedorov DG, Irle S. Large-Scale Quantum-Mechanical Molecular Dynamics Simulations Using Density-Functional Tight-Binding Combined with the Fragment Molecular Orbital Method. The Journal of Physical Chemistry Letters. 6: 5034-9. PMID 26623658 DOI: 10.1021/acs.jpclett.5b02490  1
2015 Kowalczyk T, Le K, Irle S. Self-consistent optimization of excited states within density-functional tight-binding. Journal of Chemical Theory and Computation. PMID 26587877 DOI: 10.1021/acs.jctc.5b00734  1
2015 Chou CP, Nishimura Y, Fan CC, Mazur G, Irle S, Witek HA. Automatized Parameterization of DFTB using Particle Swarm Optimization. Journal of Chemical Theory and Computation. PMID 26587758 DOI: 10.1021/acs.jctc.5b00673  1
2015 Chen X, Addicoat M, Jin E, Xu H, Hayashi T, Xu F, Huang N, Irle S, Jiang D. Designed synthesis of double-stage two-dimensional covalent organic frameworks. Scientific Reports. 5: 14650. PMID 26456081 DOI: 10.1038/srep14650  1
2015 Dalapati S, Addicoat M, Jin S, Sakurai T, Gao J, Xu H, Irle S, Seki S, Jiang D. Rational design of crystalline supermicroporous covalent organic frameworks with triangular topologies. Nature Communications. 6: 7786. PMID 26178865 DOI: 10.1038/ncomms8786  1
2015 Lee JW, Hirota T, Kumar A, Kim NJ, Irle S, Kay SA. Development of Small-Molecule Cryptochrome Stabilizer Derivatives as Modulators of the Circadian Clock. Chemmedchem. 10: 1489-97. PMID 26174033 DOI: 10.1002/cmdc.201500260  1
2015 Page AJ, Saha S, Li HB, Irle S, Morokuma K. Quantum Chemical Simulation of Carbon Nanotube Nucleation on Al2O3 Catalysts via CH4 Chemical Vapor Deposition. Journal of the American Chemical Society. PMID 26148208 DOI: 10.1021/jacs.5b02952  1
2015 Jin S, Supur M, Addicoat M, Furukawa K, Chen L, Nakamura T, Fukuzumi S, Irle S, Jiang D. Creation of Superheterojunction Polymers via Direct Polycondensation: Segregated and Bicontinuous Donor-Acceptor π-Columnar Arrays in Covalent Organic Frameworks for Long-Lived Charge Separation. Journal of the American Chemical Society. 137: 7817-27. PMID 26030399 DOI: 10.1021/jacs.5b03553  1
2015 Oshima T, Yamanaka I, Kumar A, Yamaguchi J, Nishiwaki-Ohkawa T, Muto K, Kawamura R, Hirota T, Yagita K, Irle S, Kay SA, Yoshimura T, Itami K. C-H activation generates period-shortening molecules that target cryptochrome in the mammalian circadian clock. Angewandte Chemie (International Ed. in English). 54: 7193-7. PMID 25960183 DOI: 10.1002/anie.201502942  1
2015 Lim HE, Miyata Y, Fujihara M, Okada S, Liu Z, Arifin, Sato K, Omachi H, Kitaura R, Irle S, Suenaga K, Shinohara H. Fabrication and optical probing of highly extended, ultrathin graphene nanoribbons in carbon nanotubes. Acs Nano. 9: 5034-40. PMID 25868574 DOI: 10.1021/nn507408m  1
2015 Page AJ, Ding F, Irle S, Morokuma K. Insights into carbon nanotube and graphene formation mechanisms from molecular simulations: a review. Reports On Progress in Physics. Physical Society (Great Britain). 78: 036501. PMID 25746411 DOI: 10.1088/0034-4885/78/3/036501  1
2015 Chen X, Addicoat M, Jin E, Zhai L, Xu H, Huang N, Guo Z, Liu L, Irle S, Jiang D. Locking covalent organic frameworks with hydrogen bonds: general and remarkable effects on crystalline structure, physical properties, and photochemical activity. Journal of the American Chemical Society. 137: 3241-7. PMID 25706112 DOI: 10.1021/ja509602c  1
2015 Liu B, Liu J, Li HB, Bhola R, Jackson EA, Scott LT, Page A, Irle S, Morokuma K, Zhou C. Nearly exclusive growth of small diameter semiconducting single-wall carbon nanotubes from organic chemistry synthetic end-cap molecules. Nano Letters. 15: 586-95. PMID 25521257 DOI: 10.1021/nl504066f  1
2015 Punkvang A, Kamsri P, Saparpakorn P, Hannongbua S, Wolschann P, Irle S, Pungpo P. Key Structures and Interactions for Binding of Mycobacterium tuberculosis Protein Kinase B Inhibitors from Molecular Dynamics Simulation. Chemical Biology & Drug Design. 86: 91-101. PMID 25354564 DOI: 10.1111/cbdd.12465  1
2015 Yamaguchi E, Fukazawa A, Kosaka Y, Yokogawa D, Irle S, Yamaguchi S. A benzophosphole P-oxide with an electron-donating group at 3-position: Enhanced fluorescence in polar solvents Bulletin of the Chemical Society of Japan. 88: 1545-1552. DOI: 10.1246/bcsj.20150238  1
2015 Dalapati S, Addicoat M, Jin S, Sakurai T, Gao J, Xu H, Irle S, Seki S, Jiang D. Rational design of crystalline supermicroporous covalent organic frameworks with triangular topologies Nature Communications. 6. DOI: 10.1038/ncomms8786  1
2015 Nishimoto Y, Nakata H, Fedorov DG, Irle S. Large-Scale Quantum-Mechanical Molecular Dynamics Simulations Using Density-Functional Tight-Binding Combined with the Fragment Molecular Orbital Method Journal of Physical Chemistry Letters. 6: 5034-5039. DOI: 10.1021/acs.jpclett.5b02490  1
2015 Nishimoto Y, Fedorov DG, Irle S. Third-order density-functional tight-binding combined with the fragment molecular orbital method Chemical Physics Letters. 636: 90-96. DOI: 10.1016/j.cplett.2015.07.022  1
2014 Reddy VS, Camacho C, Xia J, Jasti R, Irle S. Quantum Dynamics Simulations Reveal Vibronic Effects on the Optical Properties of [n]Cycloparaphenylenes. Journal of Chemical Theory and Computation. 10: 4025-36. PMID 26588546 DOI: 10.1021/ct500524y  1
2014 Nishimoto Y, Fedorov DG, Irle S. Density-Functional Tight-Binding Combined with the Fragment Molecular Orbital Method. Journal of Chemical Theory and Computation. 10: 4801-12. PMID 26584367 DOI: 10.1021/ct500489d  1
2014 Nishimura Y, Lee YP, Irle S, Witek HA. Critical interpretation of CH- and OH- stretching regions for infrared spectra of methanol clusters (CH₃OH)n (n = 2-5) using self-consistent-charge density functional tight-binding molecular dynamics simulations. The Journal of Chemical Physics. 141: 094303. PMID 25194368 DOI: 10.1063/1.4893952  1
2014 Goyal P, Qian HJ, Irle S, Lu X, Roston D, Mori T, Elstner M, Cui Q. Molecular simulation of water and hydration effects in different environments: challenges and developments for DFTB based models. The Journal of Physical Chemistry. B. 118: 11007-27. PMID 25166899 DOI: 10.1021/jp503372v  1
2014 Kamsri P, Punkvang A, Saparpakorn P, Hannongbua S, Irle S, Pungpo P. Elucidating the structural basis of diphenyl ether derivatives as highly potent enoyl-ACP reductase inhibitors through molecular dynamics simulations and 3D-QSAR study. Journal of Molecular Modeling. 20: 2319. PMID 24935113 DOI: 10.1007/s00894-014-2319-0  1
2014 Suzuki N, Fukazawa A, Nagura K, Saito S, Kitoh-Nishioka H, Yokogawa D, Irle S, Yamaguchi S. A strap strategy for construction of an excited-state intramolecular proton transfer (ESIPT) system with dual fluorescence. Angewandte Chemie (International Ed. in English). 53: 8231-5. PMID 24931485 DOI: 10.1002/anie.201404867  1
2014 Nishimoto Y, Yokogawa D, Yoshikawa H, Awaga K, Irle S. Super-reduced polyoxometalates: excellent molecular cluster battery components and semipermeable molecular capacitors. Journal of the American Chemical Society. 136: 9042-52. PMID 24885348 DOI: 10.1021/ja5032369  1
2014 Jin S, Sakurai T, Kowalczyk T, Dalapati S, Xu F, Wei H, Chen X, Gao J, Seki S, Irle S, Jiang D. Two-dimensional tetrathiafulvalene covalent organic frameworks: towards latticed conductive organic salts. Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 14608-13. PMID 24782435 DOI: 10.1002/chem.201402844  1
2014 Yuan C, Saito S, Camacho C, Kowalczyk T, Irle S, Yamaguchi S. Hybridization of a flexible cyclooctatetraene core and rigid aceneimide wings for multiluminescent flapping π systems. Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 2193-200. PMID 24458337 DOI: 10.1002/chem.201303955  1
2014 Xu H, Chen X, Gao J, Lin J, Addicoat M, Irle S, Jiang D. Catalytic covalent organic frameworks via pore surface engineering. Chemical Communications (Cambridge, England). 50: 1292-4. PMID 24352109 DOI: 10.1039/c3cc48813f  1
2014 Wang Y, Page AJ, Li HB, Qian HJ, Jiao MG, Wu ZJ, Morokuma K, Irle S. Step-edge self-assembly during graphene nucleation on a nickel surface: QM/MD simulations. Nanoscale. 6: 140-4. PMID 24202187 DOI: 10.1039/c3nr04694j  1
2014 Li HB, Page AJ, Hettich C, Aradi B, Köhler C, Frauenheim T, Irle S, Morokuma K. Graphene nucleation on a surface-molten copper catalyst: Quantum chemical molecular dynamics simulations Chemical Science. 5: 3493-3500. DOI: 10.1039/c4sc00491d  1
2014 Jiao M, Qian H, Page A, Li K, Wang Y, Wu Z, Irle S, Morokuma K. Graphene nucleation from amorphous nickel carbides: QM/MD studies on the role of subsurface carbon density Journal of Physical Chemistry C. 118: 11078-11084. DOI: 10.1021/jp4123612  1
2014 Reddy VS, Camacho C, Xia J, Jasti R, Irle S. Quantum dynamics simulations reveal vibronic effects on the optical properties of [ n ]cycloparaphenylenes Journal of Chemical Theory and Computation. 10: 4025-4036. DOI: 10.1021/ct500524y  1
2014 Nishimoto Y, Fedorov DG, Irle S. Density-functional tight-binding combined with the fragment molecular orbital method Journal of Chemical Theory and Computation. 10: 4801-4812. DOI: 10.1021/ct500489d  1
2014 Mazzucco S, Wang Y, Tanase M, Picher M, Li K, Wu Z, Irle S, Sharma R. Direct evidence of active and inactive phases of Fe catalyst nanoparticles for carbon nanotube formation Journal of Catalysis. 319: 54-60. DOI: 10.1016/j.jcat.2014.07.023  1
2014 Ogasawara N, Norimatsu W, Irle S, Kusunoki M. Growth mechanisms and selectivity for graphene or carbon nanotube formation on SiC (0 0 0 1 ̄): A density-functional tight-binding molecular dynamics study Chemical Physics Letters. 595: 266-271. DOI: 10.1016/j.cplett.2014.02.019  1
2014 Wang Y, Gao X, Qian HJ, Ohta Y, Wu X, Eres G, Morokuma K, Irle S. Quantum chemical simulations reveal acetylene-based growth mechanisms in the chemical vapor deposition synthesis of carbon nanotubes Carbon. 72: 22-37. DOI: 10.1016/j.carbon.2014.01.020  1
2013 Addicoat MA, Nishimura Y, Sato T, Tsuneda T, Irle S. Stochastic Search of Molecular Cluster Interaction Energy Surfaces with Coupled Cluster Quality Prediction. The Phenylacetylene Dimer. Journal of Chemical Theory and Computation. 9: 3848-54. PMID 26584130 DOI: 10.1021/ct4003515  1
2013 Guo J, Xu Y, Jin S, Chen L, Kaji T, Honsho Y, Addicoat MA, Kim J, Saeki A, Ihee H, Seki S, Irle S, Hiramoto M, Gao J, Jiang D. Conjugated organic framework with three-dimensionally ordered stable structure and delocalized π clouds. Nature Communications. 4: 2736. PMID 24220603 DOI: 10.1038/ncomms3736  1
2013 Lim HE, Miyata Y, Kitaura R, Nishimura Y, Nishimoto Y, Irle S, Warner JH, Kataura H, Shinohara H. Growth of carbon nanotubes via twisted graphene nanoribbons. Nature Communications. 4: 2548. PMID 24091379 DOI: 10.1038/ncomms3548  1
2013 Addicoat MA, Fukuoka S, Page AJ, Irle S. Stochastic structure determination for conformationally flexible heterogenous molecular clusters: Application to ionic liquids Journal of Computational Chemistry. 34: 2591-2600. PMID 24022891 DOI: 10.1002/jcc.23420  1
2013 Fukazawa A, Karasawa T, Zhang H, Minemura K, Camacho C, Wang J, Irle S, Yamaguchi S. Photochemical double 5-exo cyclization of alkenyl-substituted dithienylacetylenes: efficient synthesis of diarylated dithienofulvalenes. Angewandte Chemie (International Ed. in English). 52: 10519-23. PMID 23943526 DOI: 10.1002/anie.201303738  1
2013 Yuan C, Saito S, Camacho C, Irle S, Hisaki I, Yamaguchi S. A π-conjugated system with flexibility and rigidity that shows environment-dependent RGB luminescence. Journal of the American Chemical Society. 135: 8842-5. PMID 23721361 DOI: 10.1021/ja404198h  1
2013 Page AJ, Chou CP, Pham BQ, Witek HA, Irle S, Morokuma K. Quantum chemical investigation of epoxide and ether groups in graphene oxide and their vibrational spectra. Physical Chemistry Chemical Physics : Pccp. 15: 3725-35. PMID 23388654 DOI: 10.1039/c3cp00094j  1
2013 Jin S, Ding X, Feng X, Supur M, Furukawa K, Takahashi S, Addicoat M, El-Khouly ME, Nakamura T, Irle S, Fukuzumi S, Nagai A, Jiang D. Charge dynamics in a donor-acceptor covalent organic framework with periodically ordered bicontinuous heterojunctions. Angewandte Chemie (International Ed. in English). 52: 2017-21. PMID 23325571 DOI: 10.1002/anie.201209513  1
2013 Chen X, Addicoat M, Irle S, Nagai A, Jiang D. Control of crystallinity and porosity of covalent organic frameworks by managing interlayer interactions based on self-complementary π-electronic force. Journal of the American Chemical Society. 135: 546-9. PMID 23270524 DOI: 10.1021/ja3100319  1
2013 Qi S, Iida H, Liu L, Irle S, Hu W, Yashima E. Electrical switching behavior of a [60]fullerene-based molecular wire encapsulated in a syndiotactic poly(methyl methacrylate) helical cavity. Angewandte Chemie (International Ed. in English). 52: 1049-53. PMID 23239517 DOI: 10.1002/anie.201208481  1
2013 Chandrakumar KR, Readle JD, Rouleau C, Puretzky A, Geohegan DB, More K, Krishnan V, Tian M, Duscher G, Sumpter B, Irle S, Morokuma K. High-temperature transformation of Fe-decorated single-wall carbon nanohorns to nanooysters: a combined experimental and theoretical study. Nanoscale. 5: 1849-57. PMID 23223914 DOI: 10.1039/c2nr31788e  1
2013 Taniguchi T, Wang J, Irle S, Yamaguchi S. TICT fluorescence of N-borylated 2,5-diarylpyrroles: a gear like dual motion in the excited state. Dalton Transactions (Cambridge, England : 2003). 42: 620-4. PMID 23108218 DOI: 10.1039/c2dt32134c  1
2013 Morita M, Norimatsu W, Qian HJ, Irle S, Kusunoki M. Atom-by-atom simulations of graphene growth by decomposition of SiC (0001): Impact of the substrate steps Applied Physics Letters. 103. DOI: 10.1063/1.4824425  1
2013 Li HB, Page AJ, Irle S, Morokuma K. Temperature dependence of catalyst-free chirality-controlled single-walled carbon nanotube growth from organic templates Journal of Physical Chemistry Letters. 4: 3176-3180. DOI: 10.1021/jz4015647  1
2013 Li HB, Page AJ, Irle S, Morokuma K. Revealing the dual role of hydrogen for growth inhibition and defect healing in polycyclic aromatic hydrocarbon formation: QM/MD simulations Journal of Physical Chemistry Letters. 4: 2323-2327. DOI: 10.1021/jz400925f  1
2013 Page AJ, Wang Y, Li HB, Irle S, Morokuma K. Nucleation of graphene precursors on transition metal surfaces: Insights from theoretical simulations Journal of Physical Chemistry C. 117: 14858-14864. DOI: 10.1021/jp404326d  1
2013 Chandrakumar KRS, Page AJ, Irle S, Morokuma K. Carbon coating precedes SWCNT nucleation on silicon nanoparticles: Insights from QM/MD simulations Journal of Physical Chemistry C. 117: 4238-4244. DOI: 10.1021/jp3098999  1
2013 Chen X, Addicoat M, Irle S, Nagai A, Jiang D. Control of crystallinity and porosity of covalent organic frameworks by managing interlayer interactions based on self-complementary π-electronic force Journal of the American Chemical Society. 135: 546-549. DOI: 10.1021/ja3100319  1
2013 Jin S, Ding X, Feng X, Supur M, Furukawa K, Takahashi S, Addicoat M, El-Khouly ME, Nakamura T, Irle S, Fukuzumi S, Nagai A, Jiang D. Charge dynamics in a donor-acceptor covalent organic framework with periodically ordered bicontinuous heterojunctions Angewandte Chemie - International Edition. 52: 2017-2021. DOI: 10.1002/anie.201209513  1
2012 Page AJ, Isomoto T, Knaup JM, Irle S, Morokuma K. Effects of Molecular Dynamics Thermostats on Descriptions of Chemical Nonequilibrium. Journal of Chemical Theory and Computation. 8: 4019-4028. PMID 26605569 DOI: 10.1021/ct3004639  1
2012 Addicoat MA, Page AJ, Brain ZE, Flack L, Morokuma K, Irle S. Optimization of a Genetic Algorithm for the Functionalization of Fullerenes. Journal of Chemical Theory and Computation. 8: 1841-51. PMID 26593675 DOI: 10.1021/ct300190u  1
2012 Jakowski J, Irle S, Sumpter BG, Morokuma K. Modeling Charge Transfer in Fullerene Collisions via Real-Time Electron Dynamics. The Journal of Physical Chemistry Letters. 3: 1536-42. PMID 26285634 DOI: 10.1021/jz3004377  1
2012 Li HB, Page AJ, Irle S, Morokuma K. Single-walled carbon nanotube growth from chiral carbon nanorings: prediction of chirality and diameter influence on growth rates. Journal of the American Chemical Society. 134: 15887-96. PMID 22928987 DOI: 10.1021/ja305769v  1
2012 Li HB, Page AJ, Wang Y, Irle S, Morokuma K. Sub-surface nucleation of graphene precursors near a Ni(111) step-edge. Chemical Communications (Cambridge, England). 48: 7937-9. PMID 22763640 DOI: 10.1039/c2cc32995f  1
2012 Wang Y, Qian HJ, Morokuma K, Irle S. Coupled cluster and density functional theory calculations of atomic hydrogen chemisorption on pyrene and coronene as model systems for graphene hydrogenation. The Journal of Physical Chemistry. A. 116: 7154-60. PMID 22646976 DOI: 10.1021/jp3023666  1
2012 Feng X, Chen L, Honsho Y, Saengsawang O, Liu L, Wang L, Saeki A, Irle S, Seki S, Dong Y, Jiang D. An ambipolar conducting covalent organic framework with self-sorted and periodic electron donor-acceptor ordering. Advanced Materials (Deerfield Beach, Fla.). 24: 3026-31. PMID 22576320 DOI: 10.1002/adma.201201185  1
2012 Kim J, Page AJ, Irle S, Morokuma K. Dynamics of local chirality during SWCNT growth: armchair versus zigzag nanotubes. Journal of the American Chemical Society. 134: 9311-9. PMID 22571240 DOI: 10.1021/ja301299t  1
2012 Segawa Y, Fukazawa A, Matsuura S, Omachi H, Yamaguchi S, Irle S, Itami K. Combined experimental and theoretical studies on the photophysical properties of cycloparaphenylenes. Organic & Biomolecular Chemistry. 10: 5979-84. PMID 22441238 DOI: 10.1039/c2ob25199j  1
2012 Li HB, Page AJ, Irle S, Morokuma K. Theoretical insights into chirality-controlled SWCNT growth from a cycloparaphenylene template. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 13: 1479-85. PMID 22392905 DOI: 10.1002/cphc.201200055  1
2012 Wang H, Hamanaka S, Nishimoto Y, Irle S, Yokoyama T, Yoshikawa H, Awaga K. In operando X-ray absorption fine structure studies of polyoxometalate molecular cluster batteries: polyoxometalates as electron sponges. Journal of the American Chemical Society. 134: 4918-24. PMID 22352694 DOI: 10.1021/ja2117206  1
2012 Feng X, Liu L, Honsho Y, Saeki A, Seki S, Irle S, Dong Y, Nagai A, Jiang D. High-rate charge-carrier transport in porphyrin covalent organic frameworks: switching from hole to electron to ambipolar conduction. Angewandte Chemie (International Ed. in English). 51: 2618-22. PMID 22290932 DOI: 10.1002/anie.201106203  1
2012 Wang J, Wang Y, Taniguchi T, Yamaguchi S, Irle S. Substituent effects on twisted internal charge transfer excited states of N-borylated carbazoles and (diphenylamino)boranes. The Journal of Physical Chemistry. A. 116: 1151-8. PMID 22208822 DOI: 10.1021/jp209264j  1
2012 Jakowski J, Irle S, Morokuma K. Time-dependent quantum dynamical simulations of C2 condensation under extreme conditions. Physical Chemistry Chemical Physics : Pccp. 14: 6273-9. PMID 22146832 DOI: 10.1039/c1cp22035g  1
2012 Jakowski J, Hadri B, Stuart SJ, Krstic P, Irle S, Nugawela D, Garashchuk S. Optimization of density functional tight-binding and classical reactive molecular dynamics for high-throughput simulations of carbon materials Acm International Conference Proceeding Series. DOI: 10.1145/2335755.2335832  1
2012 Jakowski J, Irle S, Sumpter BG, Morokuma K. Modeling charge transfer in fullerene collisions via real-time electron dynamics Journal of Physical Chemistry Letters. 3: 1536-1542. DOI: 10.1021/jz3004377  1
2012 Page AJ, Isomoto T, Knaup JM, Irle S, Morokuma K. Effects of molecular dynamics thermostats on descriptions of chemical nonequilibrium Journal of Chemical Theory and Computation. 8: 4019-4028. DOI: 10.1021/ct3004639  1
2012 Addicoat MA, Page AJ, Brain ZE, Flack L, Morokuma K, Irle S. Optimization of a genetic algorithm for the functionalization of fullerenes Journal of Chemical Theory and Computation. 8: 1841-1851. DOI: 10.1021/ct300190u  1
2012 Nishimoto Y, Wang Z, Morokuma K, Irle S. Molecular and electronic structures of endohedral fullerenes, Sc 2C 2@C 3v-C 82 and Sc 2@C 3v-C 82: Benchmark for SCC-DFTB and proposal of new inner cluster structures Physica Status Solidi (B) Basic Research. 249: 324-334. DOI: 10.1002/pssb.201100767  1
2011 Qian HJ, van Duin AC, Morokuma K, Irle S. Reactive Molecular Dynamics Simulation of Fullerene Combustion Synthesis: ReaxFF vs DFTB Potentials. Journal of Chemical Theory and Computation. 7: 2040-2048. PMID 26606475 DOI: 10.1021/ct200197v  1
2011 Fedorov AS, Fedorov DA, Kuzubov AA, Avramov PV, Nishimura Y, Irle S, Witek HA. Relative isomer abundance of fullerenes and carbon nanotubes correlates with kinetic stability. Physical Review Letters. 107: 175506. PMID 22107538 DOI: 10.1103/PHYSREVLETT.107.175506  1
2011 Kim J, Irle S, Morokuma K. Determination of local chirality in irregular single-walled carbon nanotubes based on individual hexagons. Physical Review Letters. 107: 175505. PMID 22107537  1
2011 Haberer D, Giusca CE, Wang Y, Sachdev H, Fedorov AV, Farjam M, Jafari SA, Vyalikh DV, Usachov D, Liu X, Treske U, Grobosch M, Vilkov O, Adamchuk VK, Irle S, et al. Evidence for a new two-dimensional C4H-type polymer based on hydrogenated graphene. Advanced Materials (Deerfield Beach, Fla.). 23: 4497-503. PMID 21997302 DOI: 10.1002/adma.201102019  1
2011 Gao X, Wang Y, Liu X, Chan TL, Irle S, Zhao Y, Zhang SB. Regioselectivity control of graphene functionalization by ripples. Physical Chemistry Chemical Physics : Pccp. 13: 19449-53. PMID 21971281 DOI: 10.1039/c1cp22491c  1
2011 Wang Y, Page AJ, Nishimoto Y, Qian HJ, Morokuma K, Irle S. Template effect in the competition between Haeckelite and graphene growth on Ni(111): quantum chemical molecular dynamics simulations. Journal of the American Chemical Society. 133: 18837-42. PMID 21967405 DOI: 10.1021/ja2064654  1
2011 Tsurusaki A, Sasamori T, Wakamiya A, Yamaguchi S, Nagura K, Irle S, Tokitoh N. Synthesis of 1-phospha-2-boraacenaphthenes: reductive 1,2-aryl migration of 1-diarylboryl-8-dichlorophosphinonaphthalenes. Angewandte Chemie (International Ed. in English). 50: 10940-3. PMID 21948740 DOI: 10.1002/anie.201104971  1
2011 Ding X, Chen L, Honsho Y, Feng X, Saengsawang O, Guo J, Saeki A, Seki S, Irle S, Nagase S, Parasuk V, Jiang D. An n-channel two-dimensional covalent organic framework. Journal of the American Chemical Society. 133: 14510-3. PMID 21863859 DOI: 10.1021/ja2052396  1
2011 Page AJ, Chandrakumar KR, Irle S, Morokuma K. Thermal annealing of SiC nanoparticles induces SWNT nucleation: evidence for a catalyst-independent VSS mechanism. Physical Chemistry Chemical Physics : Pccp. 13: 15673-80. PMID 21789319 DOI: 10.1039/c1cp21236b  1
2011 Kazachkin DV, Nishimura Y, Witek HA, Irle S, Borguet E. Dramatic reduction of IR vibrational cross sections of molecules encapsulated in carbon nanotubes. Journal of the American Chemical Society. 133: 8191-8. PMID 21561062 DOI: 10.1021/ja108903u  1
2011 Page AJ, Chandrakumar KR, Irle S, Morokuma K. SWNT nucleation from carbon-coated SiO2 nanoparticles via a vapor-solid-solid mechanism. Journal of the American Chemical Society. 133: 621-8. PMID 21142071 DOI: 10.1021/ja109018h  1
2011 Knaup JM, Morokuma K, Irle S. A simulation of possible carbon nanotubes slitting in a CMOS compatible way Materials Express. 1: 343-349. DOI: 10.1166/mex.2011.1034  1
2011 Okamoto Y, Kawamura F, Ohta Y, Page AJ, Irle S, Morokuma K. Self-consistent-charge density-functional tight-binding/MD simulation of transition metal catalyst particle melting and carbide formation Journal of Computational and Theoretical Nanoscience. 8: 1755-1763. DOI: 10.1166/jctn.2011.1879  1
2011 Kim J, Irle S, Morokuma K. Determination of local chirality in irregular single-walled carbon nanotubes based on individual iexagons Physical Review Letters. 107. DOI: 10.1103/PhysRevLett.107.175505  1
2011 Fukazawa A, Yamaguchi E, Ito E, Yamada H, Wang J, Irle S, Yamaguchi S. Zwitterionic ladder stilbenes with phosphonium and borate bridges: Intramolecular cascade cyclization and structure-photophysical properties relationship Organometallics. 30: 3870-3879. DOI: 10.1021/om200453w  1
2011 Saha B, Irle S, Morokuma K. Hot giant fullerenes eject and capture C2 molecules: QM/MD simulations with constant density Journal of Physical Chemistry C. 115: 22707-22716. DOI: 10.1021/jp203614e  1
2011 Page AJ, Chandrakumar KRS, Irle S, Morokuma K. Do SiO2 and carbon-doped SiO2 nanoparticles melt? Insights from QM/MD simulations and ramifications regarding carbon nanotube growth Chemical Physics Letters. 508: 235-241. DOI: 10.1016/j.cplett.2011.01.075  1
2011 Jakowski J, Irle S, Morokuma K. Quantum chemistry: Propagation of electronic structure on a GPU Gpu Computing Gems Emerald Edition. 59-73. DOI: 10.1016/B978-0-12-384988-5.00005-X  1
2011 Rodríguez-Fortea A, Irle S, Poblet JM. Fullerenes: Formation, stability, and reactivity Wiley Interdisciplinary Reviews: Computational Molecular Science. 1: 350-367. DOI: 10.1002/wcms.21  1
2010 Page AJ, Yamane H, Ohta Y, Irle S, Morokuma K. QM/MD simulation of SWNT nucleation on transition-metal carbide nanoparticles. Journal of the American Chemical Society. 132: 15699-707. PMID 20961094 DOI: 10.1021/ja106264q  1
2010 Page AJ, Ohta Y, Irle S, Morokuma K. Mechanisms of single-walled carbon nanotube nucleation, growth, and healing determined using QM/MD methods. Accounts of Chemical Research. 43: 1375-85. PMID 20954752 DOI: 10.1021/ar100064g  1
2010 Li W, Irle S, Witek HA. Convergence in the evolution of nanodiamond Raman spectra with particle size: a theoretical investigation. Acs Nano. 4: 4475-86. PMID 20731431 DOI: 10.1021/nn1004205  1
2010 Saha B, Irle S, Morokuma K. Formation mechanism of polycyclic aromatic hydrocarbons in benzene combustion: Quantum chemical molecular dynamics simulations. The Journal of Chemical Physics. 132: 224303. PMID 20550393 DOI: 10.1063/1.3447895  1
2010 Gao X, Liu L, Irle S, Nagase S. Carbon spiral helix: a nanoarchitecture derived from monovacancy defects in graphene. Angewandte Chemie (International Ed. in English). 49: 3200-2. PMID 20333637 DOI: 10.1002/anie.200907347  1
2010 Saha B, Shindo S, Irle S, Morokuma K. Quantum chemical molecular dynamics simulations of dynamic fullerene self-assembly in benzene combustion. Acs Nano. 4: 583. PMID 20000403 DOI: 10.1021/nn901665j  1
2010 Jakowski J, Irle S, Morokuma K. Collision-induced fusion of two C60 fullerenes: Quantum chemical molecular dynamics simulations Physical Review B - Condensed Matter and Materials Physics. 82. DOI: 10.1103/PhysRevB.82.125443  1
2010 Avramov PV, Minami S, Irle S, Chernozatonskii LA, Morokuma K. Atomic structure and energetic stability of complex chiral silicon nanowires Journal of Physical Chemistry C. 114: 14692-14696. DOI: 10.1021/jp1016399  1
2010 Page AJ, Irle S, Morokuma K. Polyyne chain growth and ring collapse drives ni-catalyzed swnt growth: A QM/MD investigation Journal of Physical Chemistry C. 114: 8206-8211. DOI: 10.1021/jp100790e  1
2010 Page AJ, Minami S, Ohta Y, Irle S, Morokuma K. Comparison of single-walled carbon nanotube growth from Fe and Ni nanoparticles using quantum chemical molecular dynamics methods Carbon. 48: 3014-3026. DOI: 10.1016/j.carbon.2010.04.001  1
2010 Kazachkin DV, Nishimura Y, Irle S, Feng X, Vidic R, Borguet E. Temperature and pressure dependence of molecular adsorption on single wall carbon nanotubes and the existence of an "adsorption/desorption pressure gap" Carbon. 48: 1867-1875. DOI: 10.1016/j.carbon.2009.11.018  1
2009 Ohta Y, Okamoto Y, Page AJ, Irle S, Morokuma K. Quantum chemical molecular dynamics simulation of single-walled carbon nanotube cap nucleation on an iron particle. Acs Nano. 3: 3413-20. PMID 19827761 DOI: 10.1021/nn900784f  0.16
2009 Saha B, Shindo S, Irle S, Morokuma K. Quantum chemical molecular dynamics simulations of dynamic fullerene self-assembly in benzene combustion. Acs Nano. 3: 2241-57. PMID 19702322 DOI: 10.1021/nn900494s  1
2009 Ohta Y, Okamoto Y, Irle S, Morokuma K. Single-walled carbon nanotube growth from a cap fragment on an iron nanoparticle: Density-functional tight-binding molecular dynamics simulations Physical Review B - Condensed Matter and Materials Physics. 79. DOI: 10.1103/PhysRevB.79.195415  1
2009 Page AJ, Ohta Y, Okamoto Y, Irle S, Morokuma K. Defect healing during single-walled carbon nanotube growth: A density-functional tight-binding molecular dynamics investigation Journal of Physical Chemistry C. 113: 20198-20207. DOI: 10.1021/jp9053549  1
2009 Avramov PV, Fedorov DG, Irle S, Kuzubov AA, Morokuma K. Strong electron correlations determine energetic stability and electronic properties of Er-doped Goldberg-type silicon quantum dots Journal of Physical Chemistry C. 113: 15964-15968. DOI: 10.1021/jp904996e  1
2009 Ito A, Wang Y, Irle S, Morokuma K, Nakamura H. Molecular dynamics simulation of hydrogen atom sputtering on the surface of graphite with defect and edge Journal of Nuclear Materials. 390: 183-187. DOI: 10.1016/j.jnucmat.2009.01.163  1
2009 Ohta Y, Okamoto Y, Irle S, Morokuma K. Density-functional tight-binding molecular dynamics simulations of SWCNT growth by surface carbon diffusion on an iron cluster Carbon. 47: 1270-1275. DOI: 10.1016/j.carbon.2009.01.003  1
2009 Irle S, Ohta Y, Okamoto Y, Page AJ, Wang Y, Morokuma K. Milestones in molecular dynamics simulations of single-walled carbon nanotube formation: A brief critical review Nano Research. 2: 755-767. DOI: 10.1007/s12274-009-9078-8  1
2008 Ohta Y, Okamoto Y, Irle S, Morokuma K. Rapid growth of a single-walled carbon nanotube on an iron cluster: density-functional tight-binding molecular dynamics simulations. Acs Nano. 2: 1437-44. PMID 19206312 DOI: 10.1021/nn8001906  1
2008 Kazachkin D, Nishimura Y, Irle S, Morokuma K, Vidic RD, Borguet E. Interaction of acetone with single wall carbon nanotubes at cryogenic temperatures: a combined temperature programmed desorption and theoretical study. Langmuir : the Acs Journal of Surfaces and Colloids. 24: 7848-56. PMID 18613702 DOI: 10.1021/la800030y  1
2008 Goto A, Endo K, Ukai Y, Irle S, Saito S. RhI-catalyzed aldol-type reaction of organonitriles under mild conditions. Chemical Communications (Cambridge, England). 2212-4. PMID 18463743 DOI: 10.1039/b800634b  1
2007 Zheng G, Witek HA, Bobadova-Parvanova P, Irle S, Musaev DG, Prabhakar R, Morokuma K, Lundberg M, Elstner M, Köhler C, Frauenheim T. 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. Journal of Chemical Theory and Computation. 3: 1349-67. PMID 26633208 DOI: 10.1021/ct600312f  1
2007 She C, Guo J, Irle S, Morokuma K, Mohler DL, Zabri H, Odobel F, Youm KT, Liu F, Hupp JT, Lian T. Comparison of interfacial electron transfer through carboxylate and phosphonate anchoring groups. The Journal of Physical Chemistry. A. 111: 6832-42. PMID 17518452 DOI: 10.1021/jp0709003  1
2007 Zheng G, Wang Z, Irle S, Morokuma K. Quantum chemical molecular dynamics study of "shrinking" of hot giant fullerenes. Journal of Nanoscience and Nanotechnology. 7: 1662-9. PMID 17450940  1
2007 Małolepsza E, Witek HA, Irle S. Comparison of geometric, electronic, and vibrational properties for isomers of small fullerenes C20-C36. The Journal of Physical Chemistry. A. 111: 6649-57. PMID 17429953 DOI: 10.1021/jp068529r  1
2007 Musaev DG, Irle S, Lin MC. The mechanisms of the reactions of W and W+ with COx (x=1, 2): a computational study. The Journal of Physical Chemistry. A. 111: 6665-73. PMID 17388392 DOI: 10.1021/jp0687293  1
2007 Chen HT, Musaev DG, Irle S, Lin MC. Mechanisms of the reactions of W and W+ with NOx (x=1, 2): a computational study. The Journal of Physical Chemistry. A. 111: 982-91. PMID 17266241 DOI: 10.1021/jp067238f  1
2007 Xu SC, Irle S, Musaev DG, Lin MC. Quantum chemical prediction of reaction pathways and rate constants for dissociative adsorption of CO(x) and NO(x) on the graphite (0001) surface. The Journal of Physical Chemistry. B. 110: 21135-44. PMID 17048937 DOI: 10.1021/JP0642037  0.48
2007 Musaev DG, Xu S, Irle S, Lin MC. Mechanisms of the reactions of W AND W+ with H2O: computational studies. The Journal of Physical Chemistry. A. 110: 4495-501. PMID 16571055 DOI: 10.1021/JP054683M  0.36
2006 Witek HA, Irle S, Zheng G, de Jong WA, Morokuma K. Modeling carbon nanostructures with the self-consistent charge density-functional tight-binding method: vibrational spectra and electronic structure of C(28), C(60), and C(70). The Journal of Chemical Physics. 125: 214706. PMID 17166039 DOI: 10.1063/1.2370877  1
2006 Zheng G, Wang Z, Irle S, Morokuma K. Origin of the linear relationship between CH2/NH/O-SWNT reaction energies and sidewall curvature: armchair nanotubes. Journal of the American Chemical Society. 128: 15117-26. PMID 17117863 DOI: 10.1021/ja061306u  1
2006 Irle S, Wang Z, Zheng G, Morokuma K, Kusunoki M. Theory and experiment agree: single-walled carbon nanotube caps grow catalyst-free with chirality preference on a SiC surface. The Journal of Chemical Physics. 125: 44702. PMID 16942169 DOI: 10.1063/1.2212402  1
2006 Irle S, Zheng G, Wang Z, Morokuma K. The C60 formation puzzle "solved": QM/MD simulations reveal the shrinking hot giant road of the dynamic fullerene self-assembly mechanism. The Journal of Physical Chemistry. B. 110: 14531-45. PMID 16869552 DOI: 10.1021/jp061173z  1
2006 Zheng G, Irle S, Morokuma K. Fe/C interactions during SWNT growth with C2 feedstock molecules: A quantum chemical molecular dynamics study. Journal of Nanoscience and Nanotechnology. 6: 1259-70. PMID 16792352  1
2006 Midey AJ, Viggiano AA, Zhang P, Irle S, Morokuma K. A study of the reaction of N+ with O2: experimental quantification of NO+(a 3Sigma+) production (298-500 K) and computational study of the overall reaction pathways. The Journal of Physical Chemistry. A. 110: 3080-6. PMID 16509629 DOI: 10.1021/jp054376g  1
2005 Feng X, Irle S, Witek H, Morokuma K, Vidic R, Borguet E. Sensitivity of ammonia interaction with single-walled carbon nanotube bundles to the presence of defect sites and functionalities. Journal of the American Chemical Society. 127: 10533-8. PMID 16045340 DOI: 10.1021/ja042998u  1
2005 Zheng G, Irle S, Morokuma K. Towards formation of buckminsterfullerene C60 in quantum chemical molecular dynamics. The Journal of Chemical Physics. 122: 14708. PMID 15638692 DOI: 10.1063/1.1825375  1
2004 Witek HA, Irle S, Morokuma K. Analytical second-order geometrical derivatives of energy for the self-consistent-charge density-functional tight-binding method. The Journal of Chemical Physics. 121: 5163-70. PMID 15352808 DOI: 10.1063/1.1775786  1
2003 Zhang P, Irle S, Morokuma K, Tschumper GS. Ab initio theoretical studies of potential energy surfaces in the photodissociation of the vinyl radical. I. Ã state dissociation Journal of Chemical Physics. 119: 6524-6538. DOI: 10.1063/1.1604378  1
2002 Irle S, Mews A, Morokuma K. Theoretical study of structure and Raman spectra for models of carbon nanotubes in their pristine and oxidized forms Journal of Physical Chemistry A. 106: 11973-11980. DOI: 10.1021/jp026582j  1
2001 Bowman JM, Irle S, Morokuma K, Wodtke A. Dipole moments of highly vibrationally excited HCN: Theoretical prediction of an experimental diagnostic for delocalized states Journal of Chemical Physics. 114: 7923-7934. DOI: 10.1063/1.1364681  1
1996 Li J, Irle S, Schwarz WH. Electronic Structure and Properties of Trihalogen Cations X(3)(+) and XY(2)(+) (X, Y = F, Cl, Br, I). Inorganic Chemistry. 35: 100-109. PMID 11666170 DOI: 10.1021/ic950305s  1
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