27th Jul 2013
Stochastic Search of Molecular Cluster Interaction Energy Surfaces with Coupled Cluster Quality Prediction. The Phenylacetylene Dimer

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

Matthew A. Addicoat, Yoshifumi Nishimura, Takeshi Sato, Takao Tsuneda, and Stephan Irle J. Chem. Theory Comput., Article ASAP DOI: 10.1021/ct4003515 Publication Date (Web): July 10, 2013 We report a stochastic...

22nd Jun 2013
Revealing the Dual Role of Hydrogen for Growth Inhibition and Defect Healing in Polycyclic Aromatic Hydrocarbon Formation: QM/MD Simulations

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

Hai-Bei Li, Alister J. Page, Stephan Irle, and Keiji Morokuma J. Phys. Chem. Lett., 2013, 4, pp 2323–2327 DOI: 10.1021/jz400925f   Quantum mechanical molecular dynamics simulations are employed to reveal...

19th Jun 2013
Nucleation of Graphene Precursors on Transition Metal Surfaces: Insights from Theoretical Simulations

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

A. J. Page, Y. Wang, H.-B. Li, S. Irle, K. Morokuma J. Phys. Chem. C, Article ASAP DOI: 10.1021/jp404326d We present quantum chemical simulations demonstrating graphene precursor formation on bcc...

30th May 2013
A π-Conjugated System with Flexibility and Rigidity that Shows Environment-Dependent RGB Luminescence

A π-Conjugated System with Flexibility and Rigidity that Shows Environment-Dependent RGB Luminescence

C. Yuan, S. Saito, C. Camacho, S. Irle, I. Hisaki, S. Yamaguchi J. Am. Chem. Soc., 2013, 135 (24), pp 8842–8845 DOI: 10.1021/ja404198h We have designed and synthesized a π-conjugated...

01st Feb 2013
Carbon Coating Precedes SWCNT Nucleation on Silicon Nanoparticles: Insights from QM/MD Simulations

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

K. R. S. Chandrakumar, A. J. Page, S. Irle, K. Morokuma J. Phys. Chem. C, 2013, 117 (8), pp 4238–4244 DOI: 10.1021/jp3098999 Nucleation of single-walled carbon nanotubes (SWCNTs) from C2...

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