Quantum chemical molecular dynamics

Zheng, G., Me, S., Elstner, M., Morokuma, K. (2004), Quantum Chemical Molecular Dynamics Model Study of Fullerene Formation from Open-Ended Carbon Nanotubes, J. Phys. Chem. A 108, 3182-3194. 

We have performed simulations of the thermally activated self-capping process of carbon-only (CUT) and edge-oxidized (OX) models of open-ended SWCNTs, using quantum chemical molecular dynamics (QM/MD) simulations. We observed the following important features in trajectories up to 150 picoseconds ... 

Irle S, Zheng G, Elstner M, Morokuma K (2003) Lormation of fuUerene molecules from carbon nanotubes a quantum chemical molecular dynamics study. Nano Lett 3(4) 465-470 Zheng G, Irle S, Elstner M, Morokuma K (2004) Quantum chemical molecular dynamics model study of fullerene formation from open-ended carbon nanotubes. J Phys Chem A 108 3182-3194... 

Saha B, Shindo S, Irle S, Morokuma K (2009) Quantum chemical molecular dynamics simulations of dynamic fuUerene self-assembly in benzene combustion. ACS Nano 3 2241-2257... 

Chapter 31 - High-temperature quantum chemical molecular dynamics simulations of carbon nanostructure self-assembly processes. Pages 875-889, Stephan Irle, Guishan Zheng, Marcus Elstnerand Keiji Morokuma... 

High-temperature quantum chemical molecular dynamics simulations of carbon nanostructure self-assembly processes... 

Theoretical approaches, developed over the past 40 years of quantum chemistry, have recently become very helpful tools for developing an atomic-level understanding of the processes involved in high-temperature carbon chemistry. Interestingly, a combination of two theoretical approaches developed at opposite ends of this time-scale has proven to be extremely fruitful for such studies, namely the relatively new quantum chemical molecular dynamics (QM/MD) approach [14], using improved versions of early-day Extended Hiickel electronic structure method [15-17] for the calculation of potential... 

Koyama, M., Hayakawa, J., Onodera, T., Ito, K., Tsuboi, H., Endou, A., Kubo, M., Del Carpio, C.A., Miyamoto, A. Tribo-chemical reaction dynamics of phosphoric ester lubricant additive by using a hybrid tight-binding quantum chemical molecular dynamics method. J. Phys. Chem. B 110, 17507-17511 (2006). doi 10.1021/jp061210m... 

TB-QeMD Tight-binding quantum chemical molecular dynamics... 

Tight-Binding Quantum Chemical Molecular Dynamics (TB-QCMD) Method... 

Selvam P, Tsuboi H, Koyama M, Kubo M, Miyamoto A (2005) Tight-binding quantum chemical molecular dynamics method a novel approach to the understanding and design of new materials and catalysts. Catal Today 100(1-2) 1-25. doi 10.1016/j.cattod.2004.12.020... 

Ahmed F, Liu X, Miyamoto A, Salahub DR (2015) Adsorption and hydrogenation of CgHg on a-Mo2C (0001) a quantum chemical molecular dynamics study, unpublished... 

Wang, X., Y. Wang, C. Lv., M. Kubo, and A. Miyamoto (2007b), Investigation of the photodissociation reactions for alkyl nitrite by quantum chemical molecular dynamics program Colors Excite, /. Photochem. Photobiol. A, 187, 119-126. 

M. Kubo, T. Kubota, C. Jung, M. Ando, S. Sakahara, K. Yajima, K. Seki, et al. Design of new catalysts for ecological high-quality transportation fuels by combinatorial computational chemistry and tight-binding quantum chemical molecular dynamics approaches. Catal. Today 89, 2004,479-493. 

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