Stephan Irle - Publications

Affiliations: 
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

222 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
2021 Hameedi MA, Prates ET, Garvin MR, Mathews I, Kirtley Amos B, Demerdash O, Bechthold M, Iyer M, Rahighi S, Kneller DW, Kovalevsky A, Irle S, Vuong VQ, Mitchell JC, Labbe A, et al. Structural and functional characterization of NEMO cleavage by SARS-CoV-2 3CLpro. Biorxiv : the Preprint Server For Biology. PMID 34816264 DOI: 10.1101/2021.11.11.468228  0.762
2021 Matsumoto RA, Thompson MW, Vuong VQ, Zhang W, Shinohara Y, van Duin ACT, Kent PRC, Irle S, Egami T, Cummings PT. Investigating the Accuracy of Water Models through the Van Hove Correlation Function. Journal of Chemical Theory and Computation. PMID 34516134 DOI: 10.1021/acs.jctc.1c00637  0.784
2021 Hutama AS, Marlina LA, Chou CP, Irle S, Hofer TS. Development of Density-Functional Tight-Binding Parameters for the Molecular Dynamics Simulation of Zirconia, Yttria, and Yttria-Stabilized Zirconia. Acs Omega. 6: 20530-20548. PMID 34395999 DOI: 10.1021/acsomega.1c02411  0.802
2021 Ousaka N, Yamamoto S, Iida H, Iwata T, Ito S, Souza R, Hijikata Y, Irle S, Yashima E. Encapsulation of Aromatic Guests in the Bisporphyrin Cavity of a Double-Stranded Spiroborate Helicate: Thermodynamic and Kinetic Studies and the Encapsulation Mechanism. The Journal of Organic Chemistry. 86: 10501-10516. PMID 34282918 DOI: 10.1021/acs.joc.1c01155  0.691
2021 Rowsey R, Taylor EE, Irle S, Stadie NP, Szilagyi RK. Methane Adsorption on Heteroatom-Modified of Porous Carbon Surfaces. The Journal of Physical Chemistry. A. PMID 34232640 DOI: 10.1021/acs.jpca.0c11284  0.614
2021 Tao S, Xu H, Xu Q, Hijikata Y, Jiang Q, Irle S, Jiang D. Hydroxide Anion Transport in Covalent Organic Frameworks. Journal of the American Chemical Society. PMID 34110806 DOI: 10.1021/jacs.1c03268  0.569
2021 Hutama AS, Chou CP, Nishimura Y, Witek HA, Irle S. Density-Functional Tight-Binding Parameters for Bulk Zirconium: A Case Study for Repulsive Potentials. The Journal of Physical Chemistry. A. PMID 33645988 DOI: 10.1021/acs.jpca.0c11178  0.799
2021 Brady A, Liang K, Vuong VQ, Sacci R, Prenger K, Thompson M, Matsumoto R, Cummings P, Irle S, Wang HW, Naguib M. Pre-Sodiated TiCT MXene Structure and Behavior as Electrode for Sodium-Ion Capacitors. Acs Nano. PMID 33513013 DOI: 10.1021/acsnano.0c09301  0.772
2020 Acharya A, Agarwal R, Baker M, Baudry J, Bhowmik D, Boehm S, Byler K, Coates L, Chen SY, Cooper CJ, Demerdash O, Daidone I, Eblen J, Ellingson SR, Forli S, ... ... Irle S, et al. Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19. Chemrxiv : the Preprint Server For Chemistry. PMID 33200117 DOI: 10.26434/chemrxiv.12725465.v1  0.772
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  0.727
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  0.78
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  0.788
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  0.588
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  0.804
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  0.674
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  0.582
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  0.592
2019 Zhu J, Vuong VQ, Sumpter BG, Irle S. Artificial neural network correction for density-functional tight-binding molecular dynamics simulations Mrs Communications. 9: 867-873. DOI: 10.1557/MRC.2019.80  0.762
2019 Lee KH, Vuong VQ, Fung V, Jiang D, Irle S. Density-Functional Tight-Binding for Platinum Clusters and Bulk: Electronic vs Repulsive Parameters Mrs Advances. 4: 1821-1832. DOI: 10.1557/Adv.2019.284  0.762
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  0.764
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  0.596
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  0.619
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  0.783
2018 Cui Q, Irle S, Musaev J. Keiji Morokuma (1934-2017). Angewandte Chemie (International Ed. in English). PMID 29392802 DOI: 10.1002/Anie.201800390  0.371
2018 Hanpaibool C, Chakcharoensap T, Arifin, Hijikata Y, Irle S, Wolschann P, Kungwan N, Pongsawasdi P, Ounjai P, Rungrotmongkol T. Theoretical analysis of orientations and tautomerization of genistein in β-cyclodextrin Journal of Molecular Liquids. 265: 16-23. DOI: 10.1016/J.Molliq.2018.05.109  0.607
2018 Ito S, Fedorov DG, Okamoto Y, Irle S. Implementation of replica-exchange umbrella sampling in GAMESS Computer Physics Communications. 228: 152-162. DOI: 10.1016/J.Cpc.2018.01.014  0.518
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  0.581
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  0.762
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  0.588
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  0.569
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  0.753
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  0.57
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  0.718
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  0.752
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  0.579
2017 Fukushima T, Sakamoto H, Tanaka K, Hijikata Y, Irle S, Itami K. Polymorphism of [6]Cycloparaphenylene for Packing Structure-dependent Host–Guest Interaction Chemistry Letters. 46: 855-857. DOI: 10.1246/Cl.170210  0.576
2017 Qian H, Eres G, Irle S. Quantum chemical molecular dynamics simulation of carbon nanotube–graphene fusion Molecular Simulation. 43: 1269-1276. DOI: 10.1080/08927022.2017.1328555  0.605
2017 Mondal S, Singuru R, Chandra Shit S, Hayashi T, Irle S, Hijikata Y, Mondal J, Bhaumik A. Ruthenium Nanoparticle-Decorated Porous Organic Network for Direct Hydrodeoxygenation of Long-Chain Fatty Acids to Alkanes Acs Sustainable Chemistry & Engineering. 6: 1610-1619. DOI: 10.1021/Acssuschemeng.7B02772  0.57
2017 Bhanja P, Das SK, Bhunia K, Pradhan D, Hayashi T, Hijikata Y, Irle S, Bhaumik A. A New Porous Polymer for Highly Efficient Capacitive Energy Storage Acs Sustainable Chemistry & Engineering. 6: 202-209. DOI: 10.1021/Acssuschemeng.7B02234  0.579
2017 Kitoh-Nishioka H, Welke K, Nishimoto Y, Fedorov DG, Irle S. Multiscale Simulations on Charge Transport in Covalent Organic Frameworks Including Dynamics of Transfer Integrals from the FMO-DFTB/LCMO Approach The Journal of Physical Chemistry C. 121: 17712-17726. DOI: 10.1021/Acs.Jpcc.7B05779  0.798
2017 Hutama AS, Hijikata Y, Irle S. Coupled Cluster and Density Functional Studies of Atomic Fluorine Chemisorption on Coronene as Model Systems for Graphene Fluorination The Journal of Physical Chemistry C. 121: 14888-14898. DOI: 10.1021/Acs.Jpcc.7B03627  0.798
2017 Wang Y, Qian H, Wu Z, Irle S. QM/MD Simulations on Graphene Hydrogenation/Deuteration: CxH/D Formation Mechanism and Isotope Effect The Journal of Physical Chemistry C. 121: 8480-8489. DOI: 10.1021/Acs.Jpcc.7B01662  0.599
2017 Kitoh-Nishioka H, Yokogawa D, Irle S. Förster Resonance Energy Transfer between Fluorescent Proteins: Efficient Transition Charge-Based Study The Journal of Physical Chemistry C. 121: 4220-4238. DOI: 10.1021/Acs.Jpcc.7B00833  0.798
2017 Nishimura Y, Tsuneda T, Sato T, Katouda M, Irle S. Quantum Chemical Estimation of Acetone Physisorption on Graphene Using Combined Basis Set and Size Extrapolation Schemes The Journal of Physical Chemistry C. 121: 8999-9010. DOI: 10.1021/Acs.Jpcc.6B13002  0.535
2017 Nishimoto Y, Irle S. Quantum chemical prediction of vibrational spectra of large molecular systems with radical or metallic electronic structure Chemical Physics Letters. 667: 317-321. DOI: 10.1016/J.Cplett.2016.11.014  0.691
2017 Kundu SK, Singuru R, Hayashi T, Hijikata Y, Irle S, Mondal J. Constructing Sulfonic Acid Functionalized Anthracene Derived Conjugated Porous Organic Polymer for Efficient Metal-Free Catalytic Acetalization of Bio-Glycerol Chemistryselect. 2: 4705-4716. DOI: 10.1002/SLCT.201700901  0.561
2017 Zhao LX, Hijikata Y, Irle S. Structural influence of transition metal (Sc, Y, and Lu) atoms inside gold nanoparticles International Journal of Quantum Chemistry. 117: e25371. DOI: 10.1002/Qua.25371  0.577
2017 Iida H, Ohmura K, Noda R, Iwahana S, Katagiri H, Ousaka N, Hayashi T, Hijikata Y, Irle S, Yashima E. Cover Picture: Double-Stranded Helical Oligomers Covalently Bridged by Rotary Cyclic Boronate Esters (Chem. Asian J. 8/2017) Chemistry - An Asian Journal. 12: 823-823. DOI: 10.1002/Asia.201700350  0.561
2017 Ozaki N, Sakamoto H, Nishihara T, Fujimori T, Hijikata Y, Kimura R, Irle S, Itami K. Frontispiece: Electrically Activated Conductivity and White Light Emission of a Hydrocarbon Nanoring-Iodine Assembly Angewandte Chemie International Edition. 56. DOI: 10.1002/Anie.201783761  0.561
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  0.59
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  0.717
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  0.678
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  0.518
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  0.786
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  0.768
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  0.707
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  0.61
2016 Matsui Y, Usui K, Ikeda H, Irle S. Ab initio and first principles theoretical investigations of triplet–triplet fluorescence in trimethylenemethane biradicals Rsc Advances. 6: 83668-83672. DOI: 10.1039/C6Ra16580J  0.734
2016 Eveleens CA, Hijikata Y, Irle S, Page AJ. Chiral-Selective Carbon Nanotube Etching with Ammonia: A Quantum Chemical Investigation The Journal of Physical Chemistry C. 120: 19862-19870. DOI: 10.1021/Acs.Jpcc.6B06997  0.595
2016 Page AJ, Mitchell I, Li H, Wang Y, Jiao M, Irle S, Morokuma K. Spanning the “Parameter Space” of Chemical Vapor Deposition Graphene Growth with Quantum Chemical Simulations The Journal of Physical Chemistry C. 120: 13851-13864. DOI: 10.1021/Acs.Jpcc.6B02673  0.365
2016 Hayashi T, Hijikata Y, Page A, Jiang D, Irle S. Theoretical analysis of structural diversity of covalent organic framework: Stacking isomer structures thermodynamics and kinetics Chemical Physics Letters. 664: 101-107. DOI: 10.1016/J.Cplett.2016.09.071  0.595
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  0.537
2016 Witek HA, Irle S. Diversity in electronic structure and vibrational properties of fullerene isomers correlates with cage curvature Carbon. 100: 484-491. DOI: 10.1016/J.Carbon.2016.01.015  0.608
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  0.737
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  0.788
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  0.698
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  0.715
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  0.684
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  0.566
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  0.56
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  0.746
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  0.717
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  0.575
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  0.741
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  0.404
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  0.683
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  0.39
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  0.604
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  0.542
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  0.656
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  0.696
2015 Ito S, Okamoto Y, Irle S. Implementation of Replica-Exchange Umbrella Sampling to the DFTB+ Simulation Package Biophysical Journal. 108: 159a. DOI: 10.1016/J.Bpj.2014.11.876  0.543
2015 Lee JW, Hirota T, Kumar A, Kim N, Irle S, Kay SA. Cover Picture: Development of Small-Molecule Cryptochrome Stabilizer Derivatives as Modulators of the Circadian Clock (ChemMedChem 9/2015) Chemmedchem. 10: 1449-1449. DOI: 10.1002/Cmdc.201500345  0.744
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. Back Cover: CH Activation Generates Period-Shortening Molecules That Target Cryptochrome in the Mammalian Circadian Clock (Angew. Chem. Int. Ed. 24/2015) Angewandte Chemie International Edition. 54: 7200-7200. DOI: 10.1002/Anie.201504172  0.744
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. Rücktitelbild: CH Activation Generates Period-Shortening Molecules That Target Cryptochrome in the Mammalian Circadian Clock (Angew. Chem. 24/2015) Angewandte Chemie. 127: 7306-7306. DOI: 10.1002/Ange.201504172  0.744
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  0.604
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  0.696
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  0.69
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  0.659
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  0.782
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  0.776
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  0.709
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  0.705
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  0.542
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  0.684
2014 Ito S, Okamoto Y, Irle S. 3P011 Implementation of Replica-Exchange Umbrella Sampling to the DFTB+ Simulation Package(01A. Protein: Structure,Poster,The 52nd Annual Meeting of the Biophysical Society of Japan(BSJ2014)) Seibutsu Butsuri. 54: S250. DOI: 10.2142/Biophys.54.S250_5  0.483
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  0.362
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  0.656
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  0.656
2014 Nishimura Y, Yokogawa D, Irle S. Theoretical study of cellobiose hydrolysis to glucose in ionic liquids Chemical Physics Letters. 603: 7-12. DOI: 10.1016/J.Cplett.2014.04.014  0.706
2014 Sado Y, Aoyagi S, Izumi N, Kitaura R, Kowalczyk T, Wang J, Irle S, Nishibori E, Sugimoto K, Shinohara H. Structure of Tm2 and Tm2C2 encapsulated in low-symmetry C82(Cs(6)) fullerene cage by single crystal X-ray diffraction Chemical Physics Letters. 600: 38-42. DOI: 10.1016/J.Cplett.2014.03.047  0.685
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  0.718
2014 Wongchoosuk C, Wang Y, Kerdcharoen T, Irle S. Nonequilibrium quantum chemical molecular dynamics simulations of C60 to SiC heterofullerene conversion Carbon. 68: 285-295. DOI: 10.1016/J.Carbon.2013.11.003  0.398
2014 Nishimoto Y, Yoshikawa H, Awaga K, Lundberg M, Irle S. Back Cover: Theoretical investigation of molecular and electronic structure changes of the molecular magnet Mn12 cluster upon super-reduction (Phys. Status Solidi RRL 6/2014) Physica Status Solidi (Rrl) - Rapid Research Letters. 8. DOI: 10.1002/Pssr.201470533  0.656
2014 Nishimoto Y, Yoshikawa H, Awaga K, Lundberg M, Irle S. Theoretical investigation of molecular and electronic structure changes of the molecular magnet Mn12 cluster upon super-reduction Physica Status Solidi (Rrl) - Rapid Research Letters. 8: 517-521. DOI: 10.1002/Pssr.201409094  0.645
2014 Jin S, Sakurai T, Kowalczyk T, Dalapati S, Xu F, Wei H, Chen X, Gao J, Seki S, Irle S, Jiang D. Back Cover: Two-Dimensional Tetrathiafulvalene Covalent Organic Frameworks: Towards Latticed Conductive Organic Salts (Chem. Eur. J. 45/2014) Chemistry - a European Journal. 20: 14904-14904. DOI: 10.1002/Chem.201490189  0.685
2014 Yuan C, Saito S, Camacho C, Kowalczyk T, Irle S, Yamaguchi S. Inside Cover: Hybridization of a Flexible Cyclooctatetraene Core and Rigid Aceneimide Wings for Multiluminescent Flapping π Systems (Chem. Eur. J. 8/2014) Chemistry - a European Journal. 20: 2086-2086. DOI: 10.1002/Chem.201490028  0.685
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  0.696
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  0.641
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  0.739
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  0.579
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  0.661
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  0.579
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  0.566
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  0.474
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  0.394
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  0.597
2013 Jin S, Furukawa K, Addicoat M, Chen L, Takahashi S, Irle S, Nakamura T, Jiang D. Large pore donor–acceptor covalent organic frameworks Chemical Science. 4: 4505. DOI: 10.1039/C3Sc52034J  0.565
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  0.388
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  0.401
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  0.407
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  0.398
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  0.567
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. Inside Back Cover: Charge Dynamics in A Donor-Acceptor Covalent Organic Framework with Periodically Ordered Bicontinuous Heterojunctions (Angew. Chem. Int. Ed. 7/2013) Angewandte Chemie International Edition. 52: 2127-2127. DOI: 10.1002/Anie.201300346  0.542
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  0.557
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. Innenrücktitelbild: Charge Dynamics in A Donor-Acceptor Covalent Organic Framework with Periodically Ordered Bicontinuous Heterojunctions (Angew. Chem. 7/2013) Angewandte Chemie. 125: 2181-2181. DOI: 10.1002/Ange.201300346  0.542
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  0.389
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  0.663
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  0.38
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  0.376
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  0.481
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  0.719
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  0.474
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  0.52
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  0.413
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  0.677
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  0.489
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  0.442
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  0.435
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  0.339
2012 Fujihara M, Miyata Y, Kitaura R, Nishimura Y, Camacho C, Irle S, Iizumi Y, Okazaki T, Shinohara H. Dimerization-Initiated Preferential Formation of Coronene-Based Graphene Nanoribbons in Carbon Nanotubes The Journal of Physical Chemistry C. 116: 15141-15145. DOI: 10.1021/Jp3037268  0.518
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  0.339
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  0.608
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  0.717
2012 Li H, Page AJ, Irle S, Morokuma K. Cover Picture: Theoretical Insights into Chirality-Controlled SWCNT Growth from a Cycloparaphenylene Template (ChemPhysChem 6/2012) Chemphyschem. 13: 1365-1365. DOI: 10.1002/Cphc.201290024  0.339
2012 Qi S, Iida H, Liu L, Irle S, Hu W, Yashima E. Inside Cover: Electrical Switching Behavior of a [60]Fullerene-Based Molecular Wire Encapsulated in a Syndiotactic Poly(methyl methacrylate) Helical Cavity (Angew. Chem. Int. Ed. 3/2013) Angewandte Chemie International Edition. 52: 774-774. DOI: 10.1002/Anie.201209492  0.474
2012 Qi S, Iida H, Liu L, Irle S, Hu W, Yashima E. Innentitelbild: Electrical Switching Behavior of a [60]Fullerene-Based Molecular Wire Encapsulated in a Syndiotactic Poly(methyl methacrylate) Helical Cavity (Angew. Chem. 3/2013) Angewandte Chemie. 125: 804-804. DOI: 10.1002/Ange.201209492  0.474
2012 Paris A, Verbitskiy N, Nefedov A, Wang Y, Fedorov A, Haberer D, Oehzelt M, Petaccia L, Usachov D, Vyalikh D, Sachdev H, Wöll C, Knupfer M, Büchner B, Calliari L, ... ... Irle S, et al. Kinetic Isotope Effect in the Hydrogenation and Deuteration of Graphene Advanced Functional Materials. 23: 1628-1635. DOI: 10.1002/Adfm.201202355  0.41
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  0.674
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  0.703
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 DOI: 10.1103/Physrevlett.107.175505  0.494
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  0.342
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  0.367
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  0.795
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  0.364
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  0.7
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  0.378
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  0.339
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  0.339
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  0.339
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  0.423
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  0.362
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  0.339
2011 Lundberg M, Nishimoto Y, Irle S. Delocalization errors in a hubbard-like model: Consequences for density-functional tight-binding calculations of molecular systems International Journal of Quantum Chemistry. 112: 1701-1711. DOI: 10.1002/Qua.23178  0.687
2011 Haberer D, Petaccia L, Wang Y, Quian H, Farjam M, Jafari SA, Sachdev H, Federov AV, Usachov D, Vyalikh DV, Liu X, Vilkov O, Adamchuk VK, Irle S, Knupfer M, et al. Electronic properties of hydrogenated quasi-free-standing graphene Physica Status Solidi (B). 248: 2639-2643. DOI: 10.1002/Pssb.201100521  0.316
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. Graphene: Evidence for a New Two-Dimensional C4H-Type Polymer Based on Hydrogenated Graphene (Adv. Mater. 39/2011) Advanced Materials. 23: 4463-4463. DOI: 10.1002/Adma.201190157  0.342
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  0.373
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  0.375
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  0.588
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  0.368
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  0.514
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  0.339
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  0.339
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  0.34
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  0.384
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  0.355
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  0.514
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  0.418
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  0.452
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  0.416
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  0.404
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  0.383
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  0.533
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  0.384
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  0.518
2009 Małolepsza E, Lee Y, Witek HA, Irle S, Lin C, Hsieh H. Comparison of geometric, electronic, and vibrational properties for all pentagon/hexagon-bearing isomers of fullerenes C38, C40, and C42 International Journal of Quantum Chemistry. 109: 1999-2011. DOI: 10.1002/Qua.22027  0.619
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  0.396
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  0.597
2008 Ohta Y, Okamoto Y, Irle S, Morokuma K. Temperature Dependence of Iron-Catalyzed Continued Single-Walled Carbon Nanotube Growth Rates: Density Functional Tight-Binding Molecular Dynamics Simulations The Journal of Physical Chemistry C. 113: 159-169. DOI: 10.1021/Jp808493F  0.383
2008 Wang Z, Irle S, Zheng G, Morokuma K. Analysis of the Relationship between Reaction Energies of Electrophilic SWNT Additions and Sidewall Curvature: Chiral Nanotubes The Journal of Physical Chemistry C. 112: 12697-12705. DOI: 10.1021/Jp802964C  0.634
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  0.735
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  0.327
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 DOI: 10.1166/Jnn.2007.451  0.648
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  0.612
2007 IRLE S, ZHENG G, WANG Z, MOROKUMA K. THEORY–EXPERIMENT RELATIONSHIP OF THE "SHRINKING HOT GIANT" ROAD OF DYNAMIC FULLERENE SELF-ASSEMBLY IN HOT CARBON VAPOR Nano. 2: 21-30. DOI: 10.1142/S1793292007000362  0.601
2007 Wang Z, Irle S, Zheng G, Kusunoki M, Morokuma K. Carbon Nanotubes Grow on the C Face of SiC (0001̄) during Sublimation Decomposition:  Quantum Chemical Molecular Dynamics Simulations The Journal of Physical Chemistry C. 111: 12960-12972. DOI: 10.1021/Jp072208D  0.631
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  0.743
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  0.636
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  0.617
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  0.655
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 DOI: 10.1166/Jnn.2006.142  0.575
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  0.404
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  0.639
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  0.598
2005 Zheng G, Irle S, Morokuma K. Performance of the DFTB method in comparison to DFT and semiempirical methods for geometries and energies of C20–C86 fullerene isomers Chemical Physics Letters. 412: 210-216. DOI: 10.1016/J.Cplett.2005.06.105  0.599
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  0.659
2004 Zheng G, Irle S, Elstner M, Morokuma K. Quantum Chemical Molecular Dynamics Model Study of Fullerene Formation from Open-Ended Carbon Nanotubes† The Journal of Physical Chemistry A. 108: 3182-3194. DOI: 10.1021/Jp0373090  0.617
2004 Williams S, Knighton WB, Midey AJ, Viggiano AA, Irle S, Wang Q, Morokuma K. Oxidation of Alkyl Ions, CnH2n+1+(n= 1−5), in Reactions with O2and O3in the Gas Phase The Journal of Physical Chemistry A. 108: 1980-1989. DOI: 10.1021/Jp031099+  0.36
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  0.442
2003 Irle S, Zheng G, Elstner M, Morokuma K. From C2Molecules to Self-Assembled Fullerenes in Quantum Chemical Molecular Dynamics Nano Letters. 3: 1657-1664. DOI: 10.1021/Nl034739T  0.592
2003 Irle S, Zheng G, Elstner M, Morokuma K. Formation of Fullerene Molecules from Carbon Nanotubes:  A Quantum Chemical Molecular Dynamics Study Nano Letters. 3: 465-470. DOI: 10.1021/Nl034023Y  0.606
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  0.395
2002 Irle S, Rubin Y, Morokuma K. ONIOM Study of Ring Opening and Metal Insertion Reactions with Derivatives of C60:  Role of Aromaticity in the Opening Process The Journal of Physical Chemistry A. 106: 680-688. DOI: 10.1021/Jp0139282  0.365
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  0.363
2001 Irle S, Morokuma K. Ab initio investigation of the potential energy profiles for the gas phase CH4+O2+(2Πg) reaction system The Journal of Chemical Physics. 114: 6119-6127. DOI: 10.1063/1.1355016  0.39
2000 Irle S, Morokuma K. A molecular orbital study on H and H2 elimination pathways from methane, ethane, and propane The Journal of Chemical Physics. 113: 6139-6148. DOI: 10.1063/1.1308555  0.396
1999 Irle S, Morokuma K. Ab initio and density functional study on the mechanism of the C2H2++methanol reaction The Journal of Chemical Physics. 111: 3978-3988. DOI: 10.1063/1.479700  0.38
1997 Irle S, Lischka H. Combined ab initio and density functional study on polaron to bipolaron transitions in oligophenyls and oligothiophenes The Journal of Chemical Physics. 107: 3021-3031. DOI: 10.1063/1.474701  0.477
1996 Irle S, Lischka H. An ab initio study of the vibrational spectra of Li-doped thiophene, bithiophene, benzene and biphenyl as model systems for (bi)polaronic defects Journal of Molecular Structure: Theochem. 364: 15-31. DOI: 10.1016/0166-1280(95)04465-5  0.438
1996 Irle S, Lischka H, Eichkorn K, Ahlrichs R. Lithium- and chlorine-doped biphenyl dimers as models for interchain polarons and bipolarons - A density functional study Chemical Physics Letters. 257: 592-600. DOI: 10.1016/0009-2614(96)00605-7  0.468
1995 Irle S, Lischka H. Anabinitioinvestigation of the charge‐transfer complexes of alkali atoms with oligo (α,α′) thiophenes and oligoparaphenylenes: A model calculation on polaronic and bipolaronic defect structures The Journal of Chemical Physics. 103: 1508-1522. DOI: 10.1063/1.469772  0.5
1992 Schwarz W, Lin H, Irle S, Niu J. Shapes of independent atoms and chemical deformation densities of second-row molecules Journal of Molecular Structure: Theochem. 255: 435-459. DOI: 10.1016/0166-1280(92)85023-E  0.651
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