Updated on Mar 20, 2010
Peer-Reviewed Journals
2010
63. X. Gao, L. Liu, S. Irle,* and S. Nagase,* Carbon Spiral Helix, a Novel Nanoarchitecture Derived from Monovacancy Defects in Graphene?, Angew. Chem. Int. Ed., in press.
62. D. V. Kazachkin, Y. Nishimura, S. Irle, X. Feng, R. Vidic, and E. Borguet,* Temperature and pressure dependence of molecular adsorption on single wall carbon nanotubes and the existence of an "adsorption/desorption pressure gap", Carbon, 48(7), 1867-1875 (2010).
DOI: 10.1016/j.carbon.2009.11.018
2009
61. Y. Ohta, A. J. Page, Y. Okamoto, S. Irle,* and K. Morokuma, Quantum chemical molecular dynamics simulation of single-walled carbon nanotube cap nucleation on an iron particle, ACS Nano, 3(11), 3413-3420 (2009).
DOI: 10.1021/nn900784f
60. S. C. Xu, D. G. Musaev,* S. Irle,* and M. C. Lin,* Quantum Chemical Prediction of Reaction Pathways and Rate Constants for Dissociative Adsorption of CO and CO2 on Defective Graphite (0001) Surfaces, J. Phys. Chem. C, 113, 18772-18777 (2009).
DOI: 10.1021/jp9056994
59. E. Malolepsza, Y.-P. Lee, H. A. Witek,* S. Irle,* C.-F. Lin, and H.-M. Hsieh, Comparison of geometric, electronic, and vibrational properties for all pentagon/hexagon-bearing isomers of fullerenes C38, C40, and C42, Int. J. Quant. Chem., 109, 1999-2011 (2009).
DOI: 10.1002/qua.22027
58. S Irle,* Y. Ohta, Y. Okamoto, A. J. Page, Y. Wang, and K. Morokuma,* Milestone Molecular Dynamics Simulations of Single-Walled Carbon Nanotube Formation: A Brief Critical Review, Nano Res., 2, 755-767 (2009).
DOI: 10.1007/s12274-009-9078-8
57. A. J. Page, Y. Ohta, Y. Okamoto, S. Irle,* and K. Morokuma,* Defect Healing Observed During Single-Walled Carbon Nanotube Growth: A Density-Functional Tight-Binding Molecular Dynamics Investigation, J. Phys. Chem. C, 113, 20198-20207 (2009).
DOI: 10.1021/jp9053549
56. P. V. Avramov,* D. G. Fedorov, S. Irle, A. A. Kuzubov, and K. Morokuma, Strong Electron Correlations Determine the Stability and Properties of Er-Doped Silicon Quantum Dots, J. Phys. Chem. C, 113, 15964-15968 (2009).
DOI: 10.1021/jp904996e
55. B. Saha, S. Shindo, S. Irle,* and K. Morokuma,* Quantum chemical molecular dynamics simulations of dynamic fullerene self-assembly in benzene combustion, ACS Nano, 3(8), 2241-2257 (2009).
DOI: 10.1021/nn900494s
54. Y. Ohta, Y. Okamoto, S. Irle,* and K. Morokuma,* Single-walled carbon nanotube growth from a cap fragment on an iron nanoparticle: Density-functional tight-binding molecular dynamics simulations, Phys. Rev. B, 79, 195415, (2009).
DOI: 10.1103/PhysRevB.79.195415
53. A. Ito, Y. Wang, S. Irle, K. Morokuma, and H. Nakamura, Molecular dynamics simulation of hydrogen atom sputtering on the surface of graphite with defect and edge, J. Nucl. Mater., 390, 183-187 (2009).
DOI: 10.1016/j.jnucmat.2009.01.163
52. J. Geiser,* S. Irle,* Macro- and Micro-Simulations for a Sublimation Growth of SiC Single Crystals, Mathematical Problems in Engineering, 716104/1-12 (2009).
DOI: 10.1155/2009/716104
51. Y. Ohta, Y. Okamoto, S. Irle,* and K. Morokuma,* Density-functional tight-binding molecular dynamics simulations of SWCNT growth by carbon diffusion on an iron cluster, Carbon, 47, 1270-1275, (2009).
DOI: 10.1016/j.carbon.2009.01.003
50. Y. Ohta, Y. Okamoto, S. Irle,* and K. Morokuma,* Temperature dependence of iron-catalyzed continued SWNT growth rates: density-functional tight-binding molecular dynamics simulations, J. Phys. Chem. C, 113, 159-169, (2009).
DOI: 10.1021/jp808493f
2008
49. D. Kazachkin, Y. Nishimura, S. Irle, K. Morokuma, R. Vidic, and E. Borguet,* Interaction of acetone with single wall carbon nanotubes at cryogenic temperatures: A combined temperature programmed desorption and theoretical study, Langmuir, 24, 7848-7856, (2008).
DOI: 10.1021/la800030y
48. Z. Wang, S. Irle,* G. Zheng, and K. Morokuma,* Analysis of the Linear Relationship Between Reaction Energies of Electrophilic SWNT Additions and Sidewall Curvature: Chiral Nanotubes, J. Phys. Chem. C, 112, 12697-12705, (2008).
DOI: 10.1021/jp802964c
47. Y. Ohta, Y. Okamoto, S. Irle,* and K. Morokuma,* Rapid Growth of a Single-Walled Carbon Nanotube on an Iron Cluster: Density-Functional Tight-Binding Molecular Dynamics Simulations, ACS Nano, 2(7), 1437-1444, (2008).
DOI: 10.1021/nn8001906
Introduction on ACS Nanotation.
46. A. Goto, K. Endo, Y. Ukai, S. Irle, and S. Saito,* RhI-catalyzed Aldol-type Reaction of Organonitriles Under Mild Conditions, Chem. Commun., 2212-2214 (2008).
DOI: 10.1039/b800634b
2007
45. Z. Wang, S. Irle,* G. Zheng, M. Kusunoki, and K. Morokuma,* Carbon nanotubes grow on the C-Face of SiC (000-1) during sublimation decomposition: Quantum chemical molecular dynamics simulations, J. Phys. Chem. C, 111, 12960-12972 (2007).
DOI: 10.1021/jp072208d
44. C. She, J. Guo, S. Irle, K. Morokuma, D. L. Mohler, F. Odobel, J. T. Hupp, and T. Lian,* Comparison of Interfacial Electron Transfer Through Carboxylate and Phosphonate Anchoring Groups, J. Phys. Chem. A, 111, 6832-6842 (2007).
DOI: 10.1021/jp0709003
43. G. Zheng, H. A. Witek, P. Bobadova-Parvanova, S. Irle, D. G. Musaev, R. Prabhakar, K. Morokuma,* M. Elstner, C. Köhler, and T. Frauenheim, Parameterization of Transition Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding Method: Parameterization of Sc, Ti, Fe, Co, and Ni, J. Chem. Theory Comput., 3, 1349-1367 (2007).
DOI: 10.1021/ct600312f
42. D. G. Musaev,* S. Irle, and M. C. Lin, The Mechanisms of the Reactions of W and W+ with COx (x=1,2): A Computational Study, J. Phys. Chem. A, 111, 6649-6657 (2007).
DOI: 10.1021/jp0687293
41. E. Malolepsza, H. A. Witek,* and S. Irle,* Comparison of geometric, electronic, and vibrational properties for isomers of small fullerenes C20-C36, J. Phys. Chem. A, 111, 6665-6673 (2007).
DOI: 10.1021/jp068529r
40. S. Irle,* G. Zheng, Z. Wang, and K. Morokuma,* Theory-experiment relationship of the "shrinking hot giant" road of dynamic fullerene self-assembly in hot carbon vapor, Nano, 2, 21-30 (2007).
DOI: 10.1142/S1793292007000362
39. S. C. Xu, S. Irle,* D. G. Musaev,* and M. C. Lin,* Quantum Chemical Study of the Dissociative Adsorption of OH and H2O on Pristine and Defective Graphite Surfaces: Reaction Mechanisms and Kinetics, J. Phys. Chem. C, 111, 1355-1365 (2007).
DOI: 10.1021/jp066142i
38. G. Zheng, Z. Wang, S. Irle,* and K. Morokuma,* Quantum chemical molecular dynamics study of shrinking of hot giant fullerenes, J. Nanosci. Nanotechnol., 7, 1662-1669 (2007).
DOI: 10.1166/jnn.2007.451
37. H.-T. Chen, D. G. Musaev,* S. Irle,* and M. C. Lin,* The Mechanisms of the Reactions of W and W+ with NOx (x=1,2): A Computational Study, J. Phys. Chem. A, 111, 982-991 (2007).
DOI: 10.1021/jp067238f
2006
36. G. Zheng, Z. Wang, S. Irle,* and K. Morokuma,* The Origin of Linear Relationship Between CH2/NH/O-SWNT Reaction Energies and Sidewall Curvature: Armchair Nanotubes, J. Am. Chem. Soc., 127, 10533-10538 (2006).
DOI: 10.1021/ja061306u
35. S. C. Xu, S. Irle,* D. G. Musaev,* and M. C. Lin,* Quantum Chemical Prediction of Reaction Pathways and Rate Constants for Dissociative Adsorption Reactions of COx and NOx on the Graphite (0001) Surface, J. Phys. Chem. B, 110, 21135-21144 (2006).
DOI: 10.1021/jp0642037
34. H. Witek,* S. Irle,* G. Zheng, Wibe A. de Jong, and K. Morokuma,* Modeling carbon nanostructures with the self-consistent density-functional tight-binding method: Vibrational spectra and electronic structure of C28, C60 and C70, J. Chem. Phys., 125, 214706/1-15 (2006).
DOI: 10.1063/1.2370877
33. S. Irle,* G. Zheng, Z. Wang, and K. Morokuma,* The C60 Formation Puzzle Solved: QM/MD Simulations Reveal the Shrinking Hot Giant Road of the Dynamic Fullerene Self-Assembly Mechanism, feature paper in J. Phys. Chem. B, 110, 14531-14545 (2006). Featured in Philip Ball, "C60: some assembly required", Nature materials science and nanotechnology Nanozone, August 10, 2006.
DOI: 10.1021/jp061173z
32. S. Irle,* Z. Wang, G. Zheng, K. Morokuma,* and M. Kusunoki, Theory and Experiment Agree: SWNT Caps Grow Catalyst-Free with Chirality Preference on a SiC Surface, J. Chem. Phys., 125, 044702/1-044702/5 (2006).
DOI: 10.1063/1.2212402
31. A. J. Midey, A. A. Viggiano,* P. Zhang, S. Irle, and K. Morokuma,* A Study of the Reaction of N+ with O2: Experimental Quantification of NO+ (a 3Σ+) Production (298 - 500 K) and Computational Study of the Overall Reaction Pathways, J. Phys. Chem. A, 110, 3080-3086 (2006).
DOI: 10.1021/jp054376g
30. G. Zheng, S. Irle,* and K. Morokuma,* Fe/C Interactions During SWNT Growth with C2 Feedstock Molecules: A Quantum Chemical Molecular Dynamics Study, J. Nanosci. Nanotechnol., 6(4), 1259-1270 (2006).
DOI: 10.1166/jnn.2006.142
29. S. Xu, D. G. Musaev,* S. Irle,* and M. C. Lin,* Computational Studies of the Mechanisms for the W/W+ + H2O Reactions, J. Phys. Chem. A, 110, 4495-4501 (2006).
DOI: 10.1021/jp054683m
2005
28. G. Zheng, S. Irle,* and K. Morokuma,* Towards Formation of Buckminsterfullerene C60 in Quantum Chemical Molecular Dynamics, J. Chem. Phys., 122, 014708/1 014708/7, (2005).
DOI: 10.1063/1.1825375
27. X. Feng, S. Irle, H. Witek, K. Morokuma, R. Vidic, and E. Borguet,* Extreme Sensitivity of Ammonia Interaction with Single Walled Carbon Nanotube Bundles to the Presence of Defect Sites and Functionalities, J. Am. Chem. Soc., 127, 10533-10538 (2005).
DOI: 10.1021/ja042998u
26. G. Zheng, S. Irle,* and K. Morokuma,* Performance of the DFTB Method in Comparison to DFT and Semiempirical Methods for Geometries and Energies of C20 to C86 Fullerene Isomers, Chem. Phys. Lett., 412, 210-216 (2005).
DOI: 10.1016/j.cplett.2005.06.105
25. S. Xu, S. Irle,* D. G. Musaev,* and M. C. Lin,* Water Clusters on Graphite: Methodology for Quantum Chemical A Priori Prediction of Reaction Rate Constants, J. Phys. Chem. A, 109, 9563-9572 (2005).
DOI: 10.1021/jp053234j
2004
24. S.Williams,* W.B. Knighton, A. J. Midey, A. A. Viggiano, S. Irle, and K. Morokuma, Oxidation of Alkyl Ions, CnH2n+1+ (n=1-5), in Reactions with O2 and O3 in the Gas Phase, J. Phys. Chem. A, 108, 1980-1989 (2004).
DOI: 10.1021/jp031099+
23. G. Zheng, S. Irle,* M. Elstner, and K. Morokuma,* Quantum Chemical Molecular Dynamics Model Study of Fullerene Formation from Open-Ended Carbon Nanotubes, J. Phys. Chem. A, Fritz Schaefer Festschrift, 108, 3182-3194 (2004).
DOI: 10.1021/jp0373090
22. H. Witek, S. Irle, and K. Morokuma,* Analytical second-order geometrical derivatives of energy for the self-consistent-charge density-functional tight-binding method, J. Chem. Phys., 121, 5163-5170 (2004).
DOI: 10.1063/1.1775786
2003
21. P. Zhang, S. Irle, K. Morokuma,* and G. S. Tschumper, Ab initio theoretical studies of potential energy surfaces in the photodissociation of the vinyl radical. I.A state dissociation, J. Chem. Phys., 119, 6524-6538 (2003).
DOI: 10.1063/1.1604378
20. D. P. Tew, N. C. Handy,* S. Carter, S. Irle, and J. M. Bowman, The Internal Coordinate Path Hamiltonian: Application to Methanol and Malonaldehyde, Mol. Phys., 101, 3513-3525 (2003).
DOI: 10.1080/0026897042000178079
19. S. Irle, G. Zheng, M. Elstner, and K. Morokuma,* From C2 Molecules to Self-Assembled Fullerenes in Quantum Chemical Molecular Dynamics Simulations, Nano Lett., 3, 1657-1664 (2003).
DOI: 10.1021/nl034739t
18. S. Irle, G. Zheng, M. Elstner, and K. Morokuma,* Formation of Fullerene Molecules from Carbon Nanotubes: A Quantum Chemical Molecular Dynamics Study, Nano Lett., 3, 465-470 (2003).
DOI: 10.1021/nl034023y
2002
17. S. Irle, A. Mews, and K. Morokuma,* Theoretical Study of Structure and Raman Spectra for Models of Carbon Nanotubes in Their Pristine and Oxidized Forms, J. Phys. Chem. A, 106, 11973-11980 (2002).
DOI: 10.1021/jp026582j
16. S. Irle, Y. Rubin, and K. Morokuma,* ONIOM Study of Ring Opening and Metal Insertion Reactions with Derivatives of C60: Role of Aromaticity in the Opening Process, J. Phys. Chem. A, 106, 680 (2002).
DOI: 10.1021/jp0139282
2001
15. S. Irle and K. Morokuma,* Ab initio investigation of the potential energy profiles for the gas phase CH4 + O2+ (2Πg) reaction system, J. Chem. Phys., 114, 6119 (2001).
DOI: 10.1063/1.1355016
14. J. M. Bowman,* S. Irle, K. Morokuma, and A. Wodtke, Dipole moments of highly vibrationally excited HCN: Theoretical prediction of an experimental diagnostic for delocalized states, J. Chem. Phys., 114, 7923 (2001).
DOI: 10.1063/1.1364681
2000
13. S. Irle and J. M. Bowman,* Direct ab initio variational calculation of vibrational energies of the H2O...Cl- complex and resolution of experimental differences, J. Chem. Phys., 113, 8401 (2000).
DOI: 10.1063/1.1324704
12. S. Irle and K. Morokuma,* A molecular orbital study on H and H2 elimination pathways from methane, ethane, and propane, J. Chem. Phys., 113, 6139 (2000).
DOI: 10.1063/1.1308555
1999 and earlier
11. S. Irle and K. Morokuma,* Ab initio and density functional study on the mechanism of the C2H2+ + methanol reaction, J. Chem. Phys., 111, 3978 (1999).
DOI: 10.1063/1.479700
10. S. Tonmunphean, S. Irle, S. Kokpol, V. Parasuk, and P. Wolschann,* Ab initio and density functional study on singlet and triplet states of artemisinin, J. Mol. Struct. (THEOCHEM), 454, 87 (1998).
DOI: 10.1016/S0166-1280(98)00233-4
9. S. Irle and H. Lischka,* Combined ab initio and density functional study on stabilities of polarons and bipolarons in oligophenyls and oligothiophenes, J. Chem. Phys., 107, 3021 (1997).
DOI: 10.1063/1.474701
8. S. Irle, H. Lischka,* K. Eichkorn and R. Ahlrichs, Lithium and chlorine-doped biphenyl dimers as models for interchain polarons and bipolarons - a density functional study, Chem. Phys. Lett., 257, 592 (1996).
DOI: 10.1016/0009-2614(96)00605-7
7. S. Irle and H. Lischka,* Ab initio study of the vibrational spectra of Li doped thiophene, bithiophene, benzene and biphenyl as model systems for (bi)polaronic defects, J. Mol. Struct. (THEOCHEM), 364, 15 (1996).
DOI: 10.1016/0166-1280(95)04465-5
6. J. Li, S. Irle and W. H. E. Schwarz,* Electronic structure and properties of trihalogenide cations X3+ and XY2+ (X, Y = F, Cl, Br, I), Inorg. Chem., 35, 100 (1996).
DOI: 10.1021/ic950305s
5. S. Irle and H. Lischka,* An ab initio investigation of the charge-transfer complexes of alkali atoms with oligo(a,a')thiophenes and oligoparaphenylenes - a model calculation on polaronic and bipolaronic defect structures, J. Chem. Phys., 103, 1508 (1995).
DOI: 10.1063/1.469772
4. S. Irle, J. E. Niu, T. M. Krygowski and W. H. E. Schwarz,* Substituent effects of -NO and -NO2 groups in aromatic systems, J. Org. Chem., 60, 6744 (1995).
DOI: 10.1021/jo00126a025
3. C. Henning, K. H. Hallmeier, I. Uhlig, S. Irle, W. H. E. Schwarz,* C. Jung, C. Hellwig, A. Bach, M. Möbius, L. Beyer and R. Szargan, Electronic structure of substituted pyrrole derivatives studied by means of N K XANES, Annual Report of HASYLAB at DESY, 1993, 173 (1993).
2. W. H. E. Schwarz,* H. L. Lin, S. Irle and J. E. Niu, Shapes of independent atoms and chemical deformation densities of second-row molecules, J. Mol. Struct. (THEOCHEM), 255, 435 (1992).
DOI: 10.1016/0166-1280(92)85023-E
1. S. Irle, H. L. Lin, J. E. Niu and W. H. E. Schwarz,* Electron Density and Chemical Bonding: The Shape of Independent Atoms in Molecules, Ber. Bunsenges. Phys. Chem., 96, 1545 (1992).
Book Chapters, Newsletters, and Conference Proceedings
12. J. Geiser, S. Irle, Macro- and Micro-Simulations for a Sublimation Growth of SiC Single Crystals, Preprint 2008-15, Humboldt University of Berlin, Department of Mathematics, Germany, 2008.
11. A. Ito, Y. Wang, S. Irle, K. Morokuma, and H. Nakamura, Molecular dynamics simulation of hydrogen atom sputtering on the surface of graphite with defect and edge, Proceedings of 18th International Conference on Plasma Surface Interactions (PSI), Toledo, Spain, May 2008.
10. S. Irle, Performance and Application of the A Posteriori London-Approach for the Description of Dispersion Interactions in Carbon Nanotubes, JSPS Priority Area "Molecular Theory for Real Systems" Book of Reports, March 2008.
9. S. Irle, The C60 Formation Puzzle Solved By Quantum Chemical Molecular Dynamics Simulations: Recent Verification by Experiment, a Newsletter from JSPS Priority Area "Molecular Theory for Real Systems", February 2008.
8. S. Irle, Y. Okamoto, Y. Ohta, G. Zheng, and K. Morokuma, NCC-DFTB Molecular Dynamics Study of Fe/Co/Ni Catalyst Particle Melting in Carbide Formation During SWCNT Nucleation, in: V. Basiuk, S. Irle, Ed., DFT calculations on fullerenes and carbon nanotubes, Signpost Publisher, ISBN 978-81-308-0234-3, publication in 2008.
7. S. C. Xu, S. Irle, D. G. Musaev, and M. C. Lin, Quantum Chemical Study of Reaction Mechanisms and Kinetics for the Dissociative Adsorption of Hydroxyl and Water on Pristine and Defective Graphite Surfaces, Abstract of the 38th Structures and Mechanical Behavior/25th Rocket Nozzle Technology/16th Nondestructive Evaluation Joint Subcommittee Meeting, March 20-22, 2007, The JANNAF, 2007.
6. S. Irle, G. Zheng, Z. Wang, and K. Morokuma, Dynamics Simulations of Fullerene and SWNT Formation, in: L. Nemes, S. Irle, Ed., "Molecular Spectroscopy and Theory of Carbon Plasmas and Vapor", World Scientific Press, Singapore, publication in 2009.
5. S. Irle, Z. Wang, G. Zheng, K. Morokuma, M. Kusunoki, High-T Quantum Chemical Molecular Dynamics Simulations and Experiment Agree: SWNT Caps Grow Catalyst-Free with Chirality Preference on SiC Surfaces, Preprints of Symposia American Chemical Society, Division of Fuel Chemistry (2006), 51(1), 264-265.
4. S. Xu, S. Irle, D. G. Musaev, and M. C. Lin, Quantum Chemical Prediction of Rate Constants for Dissociative Adsorption Reactions of CO and CO2 on Graphite, Abstract of the May 2005 JANNAF meeting from Nov. 2005,The JANNAF, 2005-0244AE, 1-10, 2005.
3. S. Irle, G. Zheng, H. Witek, K. Morokuma, and M. Elstner, Density functional tight binding (DFTB) method and its application to molecular dynamics simulation of formation of fullerenes and carbon nanotubes, Preprints of Symposia American Chemical Society, Division of Fuel Chemistry (2005), 50(1), 50-53.
2. S. Irle, G. Zheng, M. Elstner, and K. Morokuma, High Temperature Quantum Chemical Molecular Dynamics Simulations of Carbon Nanostructure Self-Assembly Processes, Proceedings of the Conference Theory and Applications of Computational Chemistry: The First 40 Years, Editors: C. E. Dykstra, G. Frenking, K. S. Kim, G. E. Scuseria, Elsevier, 2005.
1. S. Irle and K. Morokuma, Integrated Methods: Applications in Nanoscale Quantum Chemistry, in: J. A. Schwarz, C. Contescu, and K. Putyera, Eds., Dekker Encyclopedia of Nanoscience and Nanotechnology, Marcel Dekker, New York, May 2004.
Books
2. V. Basiuk, S. Irle, Ed., DFT calculations on fullerenes and carbon nanotubes, Signpost Publisher, publication in 2008.
ISBN: 978-81-308-0234-3
1. L. Nemes, S. Irle, Ed., Molecular Spectroscopy and Theory of Carbon Plasmas and Vapor, World Scientific Press, Singapore, publication in 2009.