All Stories

  1. Nearly Exclusive Growth of Small Diameter Semiconducting Single-Wall Carbon Nanotubes from Organic Chemistry Synthetic End-Cap Molecules

    Article • Nano Letters, January 2015, American Chemical Society (ACS)

    Dr. Stephan Irle

  2. Density-Functional Tight-Binding Combined with the Fragment Molecular Orbital Method

    Article • Journal of Chemical Theory and Computation, November 2014, American Chemical Society (ACS)

    Dr. Stephan Irle

  3. 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

    Article • The Journal of Chemical Physics, September 2014, American Institute of Physics

    Dr. Stephan Irle

  4. Elucidating the structural basis of diphenyl ether derivatives as highly potent enoyl-ACP reductase inhibitors through molecular dynamics simulations and 3D-QSAR study

    Article • Journal of Molecular Modeling, June 2014, Springer Science + Business Media

    Dr. Stephan Irle

  5. A Strap Strategy for Construction of an Excited-State Intramolecular Proton Transfer (ESIPT) System with Dual Fluorescence

    Article • Angewandte Chemie International Edition, June 2014, Wiley

    Dr. Stephan Irle

  6. Nonequilibrium quantum chemical molecular dynamics simulations of C60 to SiC heterofullerene conversion

    Article • Carbon, March 2014, Elsevier

    Dr. Stephan Irle

  7. Hybridization of a Flexible Cyclooctatetraene Core and Rigid Aceneimide Wings for Multiluminescent Flapping π Systems

    Article • Chemistry - A European Journal, January 2014, Wiley

    Dr. Stephan Irle

  8. Constraint-induced structural deformation of planarized triphenylboranes in the excited state

    Article • Chemical Science, January 2014, Royal Society of Chemistry

    Professor Hiroshi Miyasaka, Dr. Stephan Irle

  9. Catalytic covalent organic frameworks via pore surface engineering

    Article • Chemical Communications, January 2014, Royal Society of Chemistry

    Dr. Stephan Irle

  10. Step-edge self-assembly during graphene nucleation on a nickel surface: QM/MD simulations

    Article • Nanoscale, January 2014, Royal Society of Chemistry

    Dr Alister J Page, Dr. Stephan Irle

  11. Graphene nucleation on a surface-molten copper catalyst: quantum chemical molecular dynamics simulations

    Article • Chemical Science, January 2014, Royal Society of Chemistry

    Dr Alister J Page, Dr. Stephan Irle

  12. Conjugated organic framework with three-dimensionally ordered stable structure and delocalized π clouds

    Article • Nature Communications, November 2013, Springer Science + Business Media

    Masahiro Hiramoto, Dr. Stephan Irle

  13. Growth of carbon nanotubes via twisted graphene nanoribbons

    Article • Nature Communications, October 2013, Springer Science + Business Media

    Dr. Stephan Irle

  14. Atom-by-atom simulations of graphene growth by decomposition of SiC (0001): Impact of the substrate steps

    Article • Applied Physics Letters, September 2013, American Institute of Physics

    Dr. Stephan Irle

  15. Temperature Dependence of Catalyst-Free Chirality-Controlled Single-Walled Carbon Nanotube Growth from Organic Templates

    Article • The Journal of Physical Chemistry Letters, September 2013, American Chemical Society (ACS)

    Dr Alister J Page, Dr. Stephan Irle

  16. Stochastic structure determination for conformationally flexible heterogenous molecular clusters: Application to ionic liquids

    Article • Journal of Computational Chemistry, August 2013, Wiley

    Dr Alister J Page, Dr. Stephan Irle

  17. Stochastic Search of Molecular Cluster Interaction Energy Surfaces with Coupled Cluster Quality Prediction. The Phenylacetylene Dimer

    Article • Journal of Chemical Theory and Computation, August 2013, American Chemical Society (ACS)

    Dr. Stephan Irle

  18. Photochemical Double 5-exoCyclization of Alkenyl-Substituted Dithienylacetylenes: Efficient Synthesis of Diarylated Dithienofulvalenes

    Article • Angewandte Chemie International Edition, August 2013, Wiley

    Dr. Stephan Irle

  19. Nucleation of Graphene Precursors on Transition Metal Surfaces: Insights from Theoretical Simulations

    Article • The Journal of Physical Chemistry C, July 2013, American Chemical Society (ACS)

    Dr Alister J Page, Dr. Stephan Irle

  20. Revealing the Dual Role of Hydrogen for Growth Inhibition and Defect Healing in Polycyclic Aromatic Hydrocarbon Formation: QM/MD Simulations

    Article • The Journal of Physical Chemistry Letters, July 2013, American Chemical Society (ACS)

    Dr Alister J Page, Dr. Stephan Irle

  21. A π-Conjugated System with Flexibility and Rigidity That Shows Environment-Dependent RGB Luminescence

    Article • Journal of the American Chemical Society, June 2013, American Chemical Society (ACS)

    Dr. Stephan Irle

  22. Carbon Coating Precedes SWCNT Nucleation on Silicon Nanoparticles: Insights from QM/MD Simulations

    Article • The Journal of Physical Chemistry C, February 2013, American Chemical Society (ACS)

    Dr Alister J Page, Dr. Stephan Irle

  23. Control of Crystallinity and Porosity of Covalent Organic Frameworks by Managing Interlayer Interactions Based on Self-Complementary π-Electronic Force

    Article • Journal of the American Chemical Society, January 2013, American Chemical Society (ACS)

    Dr. Stephan Irle

  24. Charge Dynamics in A Donor-Acceptor Covalent Organic Framework with Periodically Ordered Bicontinuous Heterojunctions

    Article • Angewandte Chemie International Edition, January 2013, Wiley

    Dr. Stephan Irle

  25. Quantum chemical investigation of epoxide and ether groups in graphene oxide and their vibrational spectra

    Article • Physical Chemistry Chemical Physics, January 2013, Royal Society of Chemistry

    Dr Alister J Page, Dr. Stephan Irle

  26. TICT fluorescence of N-borylated 2,5-diarylpyrroles: a gear like dual motion in the excited state

    Article • Dalton Transactions, January 2013, Royal Society of Chemistry

    Dr. Stephan Irle

  27. Origin of the size-dependent fluorescence blueshift in [n]cycloparaphenylenes

    Article • Chemical Science, January 2013, Royal Society of Chemistry

    Dr. Stephan Irle

  28. Large pore donor–acceptor covalent organic frameworks

    Article • Chemical Science, January 2013, Royal Society of Chemistry

    Dr. Stephan Irle

  29. High-temperature transformation of Fe-decorated single-wall carbon nanohorns to nanooysters: a combined experimental and theoretical study

    Article • Nanoscale, January 2013, Royal Society of Chemistry

    Dr. Stephan Irle

  30. Electrical Switching Behavior of a [60]Fullerene-Based Molecular Wire Encapsulated in a Syndiotactic Poly(methyl methacrylate) Helical Cavity

    Article • Angewandte Chemie International Edition, December 2012, Wiley

    Dr. Stephan Irle

  31. Kinetic Isotope Effect in the Hydrogenation and Deuteration of Graphene

    Article • Advanced Functional Materials, November 2012, Wiley

    Dr. Stephan Irle

  32. Effects of Molecular Dynamics Thermostats on Descriptions of Chemical Nonequilibrium

    Article • Journal of Chemical Theory and Computation, October 2012, American Chemical Society (ACS)

    Dr Alister J Page, Dr. Stephan Irle

  33. Single-walled Carbon Nanotube Growth from Chiral Carbon Nanorings: Prediction of Chirality and Diameter Influence on Growth Rates

    Article • Journal of the American Chemical Society, September 2012, American Chemical Society (ACS)

    Dr Alister J Page, Dr. Stephan Irle

  34. Coupled Cluster and Density Functional Theory Calculations of Atomic Hydrogen Chemisorption on Pyrene and Coronene as Model Systems for Graphene Hydrogenation

    Article • The Journal of Physical Chemistry A, July 2012, American Chemical Society (ACS)

    Dr. Stephan Irle

  35. Dimerization-Initiated Preferential Formation of Coronene-Based Graphene Nanoribbons in Carbon Nanotubes

    Article • The Journal of Physical Chemistry C, July 2012, American Chemical Society (ACS)

    Dr Toshiya Okazaki, Dr. Stephan Irle

  36. Erratum: Relative Isomer Abundance of Fullerenes and Carbon Nanotubes Correlates with Kinetic Stability [Phys. Rev. Lett. 107 , 175506 (2011)]

    Article • Physical Review Letters, June 2012, American Physical Society (APS)

    Dr. Stephan Irle

  37. Modeling Charge Transfer in Fullerene Collisions via Real-Time Electron Dynamics

    Article • The Journal of Physical Chemistry Letters, June 2012, American Chemical Society (ACS)

    Dr. Stephan Irle

  38. Dynamics of Local Chirality during SWCNT Growth: Armchair versus Zigzag Nanotubes

    Article • Journal of the American Chemical Society, May 2012, American Chemical Society (ACS)

    Dr Alister J Page, Dr. Stephan Irle

  39. An Ambipolar Conducting Covalent Organic Framework with Self-Sorted and Periodic Electron Donor-Acceptor Ordering

    Article • Advanced Materials, May 2012, Wiley

    Dr. Stephan Irle

  40. Optimization of a Genetic Algorithm for the Functionalization of Fullerenes

    Article • Journal of Chemical Theory and Computation, April 2012, American Chemical Society (ACS)

    Dr Alister J Page, Dr. Stephan Irle

  41. In Operando X-ray Absorption Fine Structure Studies of Polyoxometalate Molecular Cluster Batteries: Polyoxometalates as Electron Sponges

    Article • Journal of the American Chemical Society, March 2012, American Chemical Society (ACS)

    Dr. Stephan Irle

  42. Theoretical Insights into Chirality‐Controlled SWCNT Growth from a Cycloparaphenylene Template

    Article • ChemPhysChem, March 2012, Wiley

    Dr Alister J Page, Dr. Stephan Irle

  43. Substituent Effects on Twisted Internal Charge Transfer Excited States of N- Borylated Carbazoles and (Diphenylamino)boranes

    Article • The Journal of Physical Chemistry A, February 2012, American Chemical Society (ACS)

    Dr. Stephan Irle

  44. High-Rate Charge-Carrier Transport in Porphyrin Covalent Organic Frameworks: Switching from Hole to Electron to Ambipolar Conduction

    Article • Angewandte Chemie International Edition, January 2012, Wiley

    Dr. Stephan Irle

  45. Molecular and electronic structures of endohedral fullerenes, Sc2 C2 @C 3v -C82 and Sc2 @C 3v -C82 : Benchmark for SCC-DFTB and proposal of new inner cluster structures

    Article • physica status solidi (b), January 2012, Wiley

    Dr. Stephan Irle

  46. Sub-surface nucleation of graphene precursors near a Ni(111) step-edge

    Article • Chemical Communications, January 2012, Royal Society of Chemistry

    Dr Alister J Page, Dr. Stephan Irle

  47. Time-dependent quantum dynamical simulations of C2condensation under extreme conditions

    Article • Physical Chemistry Chemical Physics, January 2012, Royal Society of Chemistry

    Dr. Stephan Irle

  48. Combined experimental and theoretical studies on the photophysical properties of cycloparaphenylenes

    Article • Organic & Biomolecular Chemistry, January 2012, Royal Society of Chemistry

    Dr. Stephan Irle

  49. A Simulation of Possible Carbon Nanotubes Slitting in a CMOS Compatible Way

    Article • Materials Express, December 2011, American Scientific Publishers

    Dr. Stephan Irle

  50. Hot Giant Fullerenes Eject and Capture C 2 Molecules: QM/MD Simulations with Constant Density

    Article • The Journal of Physical Chemistry C, November 2011, American Chemical Society (ACS)

    Dr. Stephan Irle

  51. Template Effect in the Competition between Haeckelite and Graphene Growth on Ni(111): Quantum Chemical Molecular Dynamics Simulations

    Article • Journal of the American Chemical Society, October 2011, American Chemical Society (ACS)

    Dr Alister J Page, Dr. Stephan Irle

  52. Relative Isomer Abundance of Fullerenes and Carbon Nanotubes Correlates with Kinetic Stability

    Article • Physical Review Letters, October 2011, American Physical Society (APS)

    Dr. Stephan Irle

  53. Determination of Local Chirality in Irregular Single-Walled Carbon Nanotubes Based on Individual Hexagons

    Article • Physical Review Letters, October 2011, American Physical Society (APS)

    Dr. Stephan Irle

  54. Electronic properties of hydrogenated quasi-free-standing graphene

    Article • physica status solidi (b), October 2011, Wiley

    Dr. Stephan Irle

  55. Synthesis of 1-Phospha-2-boraacenaphthenes: Reductive 1,2-Aryl Migration of 1-Diarylboryl-8-dichlorophosphinonaphthalenes

    Article • Angewandte Chemie International Edition, September 2011, Wiley

    Dr. Stephan Irle

  56. An n -Channel Two-Dimensional Covalent Organic Framework

    Article • Journal of the American Chemical Society, September 2011, American Chemical Society (ACS)

    Dr. Stephan Irle

  57. Self-Consistent-Charge Density-Functional Tight-Binding/MD Simulation of Transition Metal Catalyst Particle Melting and Carbide Formation

    Article • Journal of Computational and Theoretical Nanoscience, September 2011, American Scientific Publishers

    Dr Alister J Page, Dr. Stephan Irle

  58. Evidence for a New Two-Dimensional C4H-Type Polymer Based on Hydrogenated Graphene

    Article • Advanced Materials, August 2011, Wiley

    Dr. Stephan Irle

  59. Zwitterionic Ladder Stilbenes with Phosphonium and Borate Bridges: Intramolecular Cascade Cyclization and Structure–Photophysical Properties Relationship

    Article • Organometallics, July 2011, American Chemical Society (ACS)

    Dr. Stephan Irle

  60. Delocalization errors in a hubbard-like model: Consequences for density-functional tight-binding calculations of molecular systems

    Article • International Journal of Quantum Chemistry, July 2011, Wiley

    Dr. Stephan Irle

  61. Growth of Linear Carbon Chains inside Thin Double-Wall Carbon Nanotubes

    Article • The Journal of Physical Chemistry C, July 2011, American Chemical Society (ACS)

    Dr. Stephan Irle

  62. Reactive Molecular Dynamics Simulation of Fullerene Combustion Synthesis: ReaxFF vs DFTB Potentials

    Article • Journal of Chemical Theory and Computation, June 2011, American Chemical Society (ACS)

    Dr Adri van Duin, Dr. Stephan Irle

  63. Dramatic Reduction of IR Vibrational Cross Sections of Molecules Encapsulated in Carbon Nanotubes

    Article • Journal of the American Chemical Society, June 2011, American Chemical Society (ACS)

    Dr. Stephan Irle

  64. Do SiO2 and carbon-doped SiO2 nanoparticles melt? Insights from QM/MD simulations and ramifications regarding carbon nanotube growth

    Article • Chemical Physics Letters, May 2011, Elsevier

    Dr Alister J Page, Dr. Stephan Irle

  65. Fullerenes: formation, stability, and reactivity

    Article • Wiley Interdisciplinary Reviews Computational Molecular Science, March 2011, Wiley

    Dr. Stephan Irle

  66. A π-stacked phenylacetylene dimer

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    Dr. Stephan Irle

  67. Thermal annealing of SiC nanoparticles induces SWNT nucleation: evidence for a catalyst-independent VSS mechanism

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    Dr Alister J Page, Dr. Stephan Irle

  68. Regioselectivity control of graphene functionalization by ripples

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    Dr. Stephan Irle

  69. Quantum Chemistry

    Article • January 2011, Elsevier

    Dr. Stephan Irle

  70. SWNT Nucleation from Carbon-Coated SiO2 Nanoparticles via a Vapor−Solid−Solid Mechanism

    Article • Journal of the American Chemical Society, December 2010, American Chemical Society (ACS)

    Dr Alister J Page, Dr. Stephan Irle

  71. QM/MD Simulation of SWNT Nucleation on Transition-Metal Carbide Nanoparticles

    Article • Journal of the American Chemical Society, October 2010, American Chemical Society (ACS)

    Dr Alister J Page, Dr. Stephan Irle

  72. Collision-induced fusion of two C 60 fullerenes: Quantum chemical molecular dynamics simulations

    Article • Physical Review B, September 2010, American Physical Society (APS)

    Dr. Stephan Irle

  73. Atomic Structure and Energetic Stability of Complex Chiral Silicon Nanowires

    Article • The Journal of Physical Chemistry C, September 2010, American Chemical Society (ACS)

    Dr. Stephan Irle

  74. Comparison of single-walled carbon nanotube growth from Fe and Ni nanoparticles using quantum chemical molecular dynamics methods

    Article • Carbon, September 2010, Elsevier

    Dr Alister J Page, Dr. Stephan Irle

  75. Convergence in the Evolution of Nanodiamond Raman Spectra with Particle Size: A Theoretical Investigation

    Article • ACS Nano, August 2010, American Chemical Society (ACS)

    Dr. Stephan Irle

  76. Mechanisms of Single-Walled Carbon Nanotube Nucleation, Growth, and Healing Determined Using QM/MD Methods

    Article • Accounts of Chemical Research, July 2010, American Chemical Society (ACS)

    Dr Alister J Page, Dr. Stephan Irle

  77. Formation mechanism of polycyclic aromatic hydrocarbons in benzene combustion: Quantum chemical molecular dynamics simulations

    Article • The Journal of Chemical Physics, June 2010, American Institute of Physics

    Dr. Stephan Irle

  78. Temperature and pressure dependence of molecular adsorption on single wall carbon nanotubes and the existence of an “adsorption/desorption pressure gap”

    Article • Carbon, June 2010, Elsevier

    Dr. Stephan Irle

  79. Quantum Chemical Prediction of Reaction Pathways and Rate Constants for Reactions of NO and NO 2 with Monovacancy Defects on Graphite (0001) Surfaces

    Article • The Journal of Physical Chemistry C, May 2010, American Chemical Society (ACS)

    Dr. Stephan Irle

  80. Carbon Spiral Helix: A Nanoarchitecture Derived from Monovacancy Defects in Graphene

    Article • Angewandte Chemie International Edition, April 2010, Wiley

    Dr. Stephan Irle

  81. Polyyne Chain Growth and Ring Collapse Drives Ni-Catalyzed SWNT Growth: A QM/MD Investigation

    Article • The Journal of Physical Chemistry C, April 2010, American Chemical Society (ACS)

    Dr Alister J Page, Dr. Stephan Irle

  82. Quantum Chemical Molecular Dynamics Simulations of Dynamic Fullerene Self-Assembly in Benzene Combustion

    Article • ACS Nano, January 2010, American Chemical Society (ACS)

    Dr. Stephan Irle

  83. Quantum Chemical Prediction of Pathways and Rate Constants for Reactions of CO and CO 2 with Vacancy Defects on Graphite (0001) Surfaces

    Article • The Journal of Physical Chemistry C, October 2009, American Chemical Society (ACS)

    Dr. Stephan Irle

  84. Quantum Chemical Molecular Dynamics Simulation of Single-Walled Carbon Nanotube Cap Nucleation on an Iron Particle

    Article • ACS Nano, October 2009, American Chemical Society (ACS)

    Dr Alister J Page, Dr. Stephan Irle

  85. Milestones in molecular dynamics simulations of single-walled carbon nanotube formation: A brief critical review

    Article • Nano Research, October 2009, Tsinghua University Press

    Dr Alister J Page, Dr. Stephan Irle

  86. Strong Electron Correlations Determine Energetic Stability and Electronic Properties of Er-Doped Goldberg-Type Silicon Quantum Dots

    Article • The Journal of Physical Chemistry C, September 2009, American Chemical Society (ACS)

    Dr. Stephan Irle

  87. Defect Healing during Single-Walled Carbon Nanotube Growth: A Density-Functional Tight-Binding Molecular Dynamics Investigation

    Article • The Journal of Physical Chemistry C, September 2009, American Chemical Society (ACS)

    Dr Alister J Page, Dr. Stephan Irle

  88. Quantum Chemical Molecular Dynamics Simulations of Dynamic Fullerene Self-Assembly in Benzene Combustion

    Article • ACS Nano, August 2009, American Chemical Society (ACS)

    Dr. Stephan Irle

  89. Molecular dynamics simulation of hydrogen atom sputtering on the surface of graphite with defect and edge

    Article • Journal of Nuclear Materials, June 2009, Elsevier

    Dr. Stephan Irle

  90. Single-walled carbon nanotube growth from a cap fragment on an iron nanoparticle: Density-functional tight-binding molecular dynamics simulations

    Article • Physical Review B, May 2009, American Physical Society (APS)

    Dr. Stephan Irle

  91. Density-functional tight-binding molecular dynamics simulations of SWCNT growth by surface carbon diffusion on an iron cluster

    Article • Carbon, April 2009, Elsevier

    Dr. Stephan Irle

  92. Temperature Dependence of Iron-Catalyzed Continued Single-Walled Carbon Nanotube Growth Rates: Density Functional Tight-Binding Molecular Dynamics Simulations

    Article • The Journal of Physical Chemistry C, January 2009, American Chemical Society (ACS)

    Dr. Stephan Irle

  93. Macro- and Microsimulations for a Sublimation Growth of SiC Single Crystals

    Article • Mathematical Problems in Engineering, January 2009, Hindawi Publishing Corporation

    Dr. Stephan Irle

  94. Comparison of geometric, electronic, and vibrational properties for all pentagon/hexagon-bearing isomers of fullerenes C38, C40, and C42

    Article • International Journal of Quantum Chemistry, January 2009, Wiley

    Dr. Stephan Irle

  95. Interaction of Acetone with Single Wall Carbon Nanotubes at Cryogenic Temperatures: A Combined Temperature Programmed Desorption and Theoretical Study

    Article • Langmuir, August 2008, American Chemical Society (ACS)

    Dr. Stephan Irle

  96. Analysis of the Relationship between Reaction Energies of Electrophilic SWNT Additions and Sidewall Curvature: Chiral Nanotubes

    Article • The Journal of Physical Chemistry C, August 2008, American Chemical Society (ACS)

    Dr. Stephan Irle

  97. Rapid Growth of a Single-Walled Carbon Nanotube on an Iron Cluster: Density-Functional Tight-Binding Molecular Dynamics Simulations

    Article • ACS Nano, July 2008, American Chemical Society (ACS)

    Dr. Stephan Irle

  98. RhI-catalyzed aldol-type reaction of organonitriles under mild conditions

    Article • Chemical Communications, January 2008, Royal Society of Chemistry

    Dr. Stephan Irle, Professor Susumu SAITO

  99. Carbon Nanotubes Grow on the C Face of SiC (0001̄) during Sublimation Decomposition:  Quantum Chemical Molecular Dynamics Simulations

    Article • The Journal of Physical Chemistry C, September 2007, American Chemical Society (ACS)

    Dr. Stephan Irle

  100. The Mechanisms of the Reactions of W and W + with CO x ( x = 1, 2):  A Computational Study †

    Article • The Journal of Physical Chemistry A, July 2007, American Chemical Society (ACS)

    Dr. Stephan Irle

  101. 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

    Article • Journal of Chemical Theory and Computation, July 2007, American Chemical Society (ACS)

    Dr. Stephan Irle

  102. Comparison of Interfacial Electron Transfer through Carboxylate and Phosphonate Anchoring Groups †

    Article • The Journal of Physical Chemistry A, July 2007, American Chemical Society (ACS)

    Dr. Stephan Irle

  103. Comparison of Geometric, Electronic, and Vibrational Properties for Isomers of Small Fullerenes C 20 −C 36 †

    Article • The Journal of Physical Chemistry A, July 2007, American Chemical Society (ACS)

    Dr. Stephan Irle

  104. Quantum Chemical Molecular Dynamics Study of "Shrinking" of Hot Giant Fullerenes

    Article • Journal of Nanoscience and Nanotechnology, April 2007, American Scientific Publishers

    Dr. Stephan Irle

  105. THEORY–EXPERIMENT RELATIONSHIP OF THE "SHRINKING HOT GIANT" ROAD OF DYNAMIC FULLERENE SELF-ASSEMBLY IN HOT CARBON VAPOR

    Article • NANO, February 2007, World Scientific Pub Co Pte Lt

    Dr. Stephan Irle

  106. Mechanisms of the Reactions of W and W + with NO x ( x = 1, 2):  A Computational Study

    Article • The Journal of Physical Chemistry A, February 2007, American Chemical Society (ACS)

    Dr. Stephan Irle, Professor Hsin-Tsung Chen

  107. Quantum Chemical Study of the Dissociative Adsorption of OH and H 2 O on Pristine and Defective Graphite (0001) Surfaces: Reaction Mechanisms and Kinetics

    Article • The Journal of Physical Chemistry C, January 2007, American Chemical Society (ACS)

    Dr. Stephan Irle

  108. Modeling carbon nanostructures with the self-consistent charge density-functional tight-binding method: Vibrational spectra and electronic structure of C28, C60, and C70

    Article • The Journal of Chemical Physics, December 2006, American Institute of Physics

    Dr. Stephan Irle

  109. Origin of the Linear Relationship between CH 2 /NH/O−SWNT Reaction Energies and Sidewall Curvature: Armchair Nanotubes

    Article • Journal of the American Chemical Society, November 2006, American Chemical Society (ACS)

    Dr. Stephan Irle

  110. Quantum Chemical Prediction of Reaction Pathways and Rate Constants for Dissociative Adsorption of CO x and NO x on the Graphite (0001) Surface

    Article • The Journal of Physical Chemistry, October 2006, American Chemical Society (ACS)

    Dr. Stephan Irle

  111. The C 60 Formation Puzzle “Solved”:  QM/MD Simulations Reveal the Shrinking Hot Giant Road of the Dynamic Fullerene Self-Assembly Mechanism

    Article • The Journal of Physical Chemistry, August 2006, American Chemical Society (ACS)

    Dr. Stephan Irle

  112. Theory and experiment agree: Single-walled carbon nanotube caps grow catalyst-free with chirality preference on a SiC surface

    Article • The Journal of Chemical Physics, July 2006, American Institute of Physics

    Dr. Stephan Irle

  113. Fe/C Interactions During SWNT Growth with C2 Feedstock Molecules: A Quantum Chemical Molecular Dynamics Study

    Article • Journal of Nanoscience and Nanotechnology, May 2006, American Scientific Publishers

    Dr. Stephan Irle

  114. Mechanisms of the Reactions of W and W + with H 2 O:  Computational Studies

    Article • The Journal of Physical Chemistry A, April 2006, American Chemical Society (ACS)

    Dr. Stephan Irle

  115. A Study of the Reaction of N + with O 2 :  Experimental Quantification of NO + (a 3 ∑ + ) Production (298−500 K) and Computational Study of the Overall Reaction Pathways †

    Article • The Journal of Physical Chemistry A, March 2006, American Chemical Society (ACS)

    Dr. Stephan Irle

  116. Water Clusters on Graphite:  Methodology for Quantum Chemical A Priori Prediction of Reaction Rate Constants

    Article • The Journal of Physical Chemistry A, October 2005, American Chemical Society (ACS)

    Dr. Stephan Irle

  117. Sensitivity of Ammonia Interaction with Single-Walled Carbon Nanotube Bundles to the Presence of Defect Sites and Functionalities

    Article • Journal of the American Chemical Society, August 2005, American Chemical Society (ACS)

    Dr. Stephan Irle

  118. Performance of the DFTB method in comparison to DFT and semiempirical methods for geometries and energies of C20–C86 fullerene isomers

    Article • Chemical Physics Letters, August 2005, Elsevier

    Dr. Stephan Irle

  119. Towards formation of buckminsterfullerene C60 in quantum chemical molecular dynamics

    Article • The Journal of Chemical Physics, January 2005, American Institute of Physics

    Dr. Stephan Irle

  120. Analytical second-order geometrical derivatives of energy for the self-consistent-charge density-functional tight-binding method

    Article • The Journal of Chemical Physics, September 2004, American Institute of Physics

    Dr. Stephan Irle

  121. Quantum Chemical Molecular Dynamics Model Study of Fullerene Formation from Open-Ended Carbon Nanotubes †

    Article • The Journal of Physical Chemistry A, April 2004, American Chemical Society (ACS)

    Dr. Stephan Irle

  122. Oxidation of Alkyl Ions, CnH2n+1+ (n = 1−5), in Reactions with O2 and O3 in the Gas Phase

    Article • The Journal of Physical Chemistry A, February 2004, American Chemical Society (ACS)

    Dr. Stephan Irle

  123. The internal coordinate path Hamiltonian; application to methanol and malonaldehyde

    Article • Molecular Physics, December 2003, Taylor & Francis

    Dr. Stephan Irle

  124. From C 2 Molecules to Self-Assembled Fullerenes in Quantum Chemical Molecular Dynamics

    Article • Nano Letters, December 2003, American Chemical Society (ACS)

    Dr. Stephan Irle

  125. Ab initio theoretical studies of potential energy surfaces in the photodissociation of the vinyl radical. I. Ã state dissociation

    Article • The Journal of Chemical Physics, October 2003, American Institute of Physics

    Dr. Stephan Irle

  126. Formation of Fullerene Molecules from Carbon Nanotubes:  A Quantum Chemical Molecular Dynamics Study

    Article • Nano Letters, April 2003, American Chemical Society (ACS)

    Dr. Stephan Irle

  127. Theoretical Study of Structure and Raman Spectra for Models of Carbon Nanotubes in Their Pristine and Oxidized Forms

    Article • The Journal of Physical Chemistry A, December 2002, American Chemical Society (ACS)

    Dr. Stephan Irle

  128. ONIOM Study of Ring Opening and Metal Insertion Reactions with Derivatives of C 60 :  Role of Aromaticity in the Opening Process

    Article • The Journal of Physical Chemistry A, January 2002, American Chemical Society (ACS)

    Dr. Stephan Irle

  129. Dipole moments of highly vibrationally excited HCN: Theoretical prediction of an experimental diagnostic for delocalized states

    Article • The Journal of Chemical Physics, May 2001, American Institute of Physics

    Dr. Stephan Irle

  130. Ab initio investigation of the potential energy profiles for the gas phase CH4+O2+(2Πg) reaction system

    Article • The Journal of Chemical Physics, April 2001, American Institute of Physics

    Dr. Stephan Irle

  131. Directab initiovariational calculation of vibrational energies of the H2O⋯Cl− complex and resolution of experimental differences

    Article • The Journal of Chemical Physics, November 2000, American Institute of Physics

    Dr. Stephan Irle

  132. A molecular orbital study on H and H2 elimination pathways from methane, ethane, and propane

    Article • The Journal of Chemical Physics, October 2000, American Institute of Physics

    Dr. Stephan Irle

  133. Ab initio and density functional study on the mechanism of the C2H2++methanol reaction

    Article • The Journal of Chemical Physics, September 1999, American Institute of Physics

    Dr. Stephan Irle

  134. Combined ab initio and density functional study on polaron to bipolaron transitions in oligophenyls and oligothiophenes

    Article • The Journal of Chemical Physics, August 1997, American Institute of Physics

    Dr. Stephan Irle

  135. Lithium- and chlorine-doped biphenyl dimers as models for interchain polarons and bipolarons — a density functional study

    Article • Chemical Physics Letters, August 1996, Elsevier

    Dr. Stephan Irle

  136. An ab initio study of the vibrational spectra of Li-doped thiophene, bithiophene, benzene and biphenyl as model systems for (bi)polaronic defects

    Article • Journal of Molecular Structure THEOCHEM, May 1996, Elsevier

    Dr. Stephan Irle

  137. Electronic Structure and Properties of Trihalogen Cations X 3 + and XY 2 + (X, Y = F, Cl, Br, I)

    Article • Inorganic Chemistry, January 1996, American Chemical Society (ACS)

    Dr. Stephan Irle

  138. Substituent Effects of -NO and -NO2, Groups in Aromatic Systems

    Article • The Journal of Organic Chemistry, October 1995, American Chemical Society (ACS)

    Dr. Stephan Irle

  139. 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

    Article • The Journal of Chemical Physics, July 1995, American Institute of Physics

    Dr. Stephan Irle