Quantum chemical investigation of the growth and chemistry of graphene

- Mitchell, Izaac

Suppressed and enhanced spin polarization in the 1ML-Pb/Ge(1 1 1)-1 x 1 system

- Szary, Maciej J., Pieczyrak, Barbara, Jurczyszyn, Leszek, Radny, Marian W.

Bonding and electronics of the MoTe₂/Ge interface under strain

- Szary, Maciej J., Michalewicz, Marek T., Radny, Marian W.

Simulations of graphene sheets based on the finite element method and density functional theory: comparison of the geometry modeling under the influence of defects

- Yengejeh, Sadegh Imani, Kazemi, Seyedeh Alieh, Ivasenko, Oleksandr, Öchsner, Andreas

Formation of toxic compounds in the thermal decomposition of 1,3-dichloropropene

- Ahubelem, Nwakamma

General H₂ activation modes for Lewis acid-transition metal bifunctional catalysts

- Li, Yinwu, Hou, Cheng, Jiang, Jingxing, Zhang, Zhihan, Zhao, Cunyuan, Page, Alister J., Ke, Zhuofeng

Nanostructure of deep eutectic solvents at graphite electrode interfaces as a function of potential

- Chen, Zhengfei, McLean, Ben, Ludwig, Michael, Stefanovic, Ryan, Warr, Gregory G., Webber, Grant B., Page, Alister J., Atkin, Rob

Reaction paths of phosphine dissociation on silicon (001)

- Warschkow, O., Curson, N. J., Schofield, S. R., Marks, N. A., Wilson, H. F., Radny, M. W., Smith, P. V., Reusch, T. C. G., McKenzie, D. R., Simmons, M. Y.

Formation of benzofuran and chlorobenzofuran from 1,3-dichloropropene: a quantum chemical investigation

- Ahubelem, Nwakamma, Shah, Kalpit, Moghtaderi, Behdad, Page, Alister J.

Formation of chlorobenzenes by oxidative thermal decomposition of 1,3-dichloropropene

- Ahubelem, Nwakamma, Shah, Kalpit, Moghtaderi, Behdad, Altarawneh, Mohammednoor, Dlugogorski, Bogdan Z., Page, Alister J.

Insights into carbon nanotube and graphene formation mechanisms from molecular simulations: a review

- Page, A. J., Ding, F., Irle, S., Morokuma, K.

Optical properties and electronic structure of the Cu-Zn brasses

- Keast, V. J., Ewald, J., De Silva, K. S. B., Cortie, M. B., Monnier, B., Cuskelly, D., Kisi, EH

The effect of vacancies on the optical properties of AuAl₂

- Keast, V. J., Wallace, J. W., Wrightson, C. J., Tai, M., Gentle, A., Arnold, M. D., Cortie, M. B.

Thermodynamic stability and structure of cuprous chloride surfaces: a DFT investigation

- Suleiman, Ibrahim A., Radny, Marian W., Gladys, Michael J., Smith, Phillip V., Mackie, John C., Kennedy, Eric M., Dlugogorski, Bogdan Z.

Electronic effects of isolated halogen atoms on the Ge(001) surface

- Shah, G. A., Radny, M. W., Smith, P. V.

Inelastic neutron scattering and density functional theory-molecular dynamics study of Si dynamics in Ti₃SiC₂

- Kearley, Gordon J., Gray, Veronica, Riley, Daniel P., Kirstein, Oliver, Kutteh, Ramzi, Kisi, Eric H.

Isolated benzene and dichlorobenzene on the Ge(1 0 0)-c(4 × 2) surface

- Puchalska, A., Jurczyszyn, L., Stankiewicz, B., Radny, M. W.

Surface electronic structure calculations using the MBJLDA potential: application to Si(111) 2 3 1

- Smith, Phillip V., Radny, Marian W., Shah, G. Ali

Water formation via HCl oxidation on Cu(100)

- Suleiman, Ibrahim A., Radny, Marian W., Gladys, Michael J., Smith, Phillip V., Mackie, John C., Stockenhuber, Michael, Kennedy, Eric M., Dlugogorski, Bogdan Z.

An introduction to the calculation of valence EELS: quantum mechanical methods for bulk solids

- Keast, V. J.