A TDDFT study of the optical absorption spectra of gold and silver clusters

- Burgess, Robertson Wesley

Ab-initio electronic structure, optical, dielectric and bonding properties of lizardite-1T

- Hossain, F. M., Dlugogorski, B. Z., Kennedy, E. M., Belova, I. V., Murch, G. E.

Adsorption of O and Cl on Tl/Si(111) - suppressed spin polarization via bilayer formation

- Pieczyrak, B., Jurczyszyn, L., Radny, M. W.

AuAl2 and PtAl2 as potential plasmonic materials

- Keast, V. J., Zwan, B., Supansomboon, S., Cortie, M. B., Persson, P. O. Å.

Catalytic mechanism of the Deacon reaction

- Suleiman, Ibrahim

Co-transformation mechanism of carbon and chlorine in the Co(II)/HSO5- advanced oxidation system

- Xue, Ying

Defect behavior and radiation tolerance of MAB phases (MoAlB and Fe2AlB2) with comparison to MAX phases

- Zhang, Hongliang, Kim, Jun Young, Su, Ranran, Richardson, Peter, Xi, Jianqi, Kisi, Erich, O'Connor, John, Shi, Liqun, Szlufarska, Izabela

Density functional theory modeling of critical properties of perovskite oxides for water splitting applications

- Ghose, Krishna K., Brown, Joshua J., Frankcombe, Terry J., Page, Alister, Bayon, Alicia

Dissociative adsorption of molecular oxygen on the Cu(001) surface: a density functional theory study

- Suleiman, I. A., Radny, M. W., Gladys, M. J., Smith, P. V., Mackie, J. C., Kennedy, E. M., Dlugogorski, B. Z.

Electronic and optical properties of anatase TiO₂ nanotubes

- Hossain, Faruque M., Evteev, Alexander V., Belova, Irina V., Nowotny, Janusz, Murch, Graeme E.

Electronic structure of the CuCl₂ (100) surface: a DFT first-principle study

- Saraireh, Sherin A., Altarawneh, Mohammednoor

First-principles calculations of a corrugated anatase TiO₂ surface

- Hossain, Faruque M., Evteev, Alexander V., Belova, Irina V., Nowotny, Janusv, Murch, Graeme E.

Initial growth of Ba on Ge(001): an STM and DFT study

- Koczorowski, W., Puchalska, A., Grzela, T., Radny, M. W., Jurczyszyn, L., Schofield, S. R., Czajka, R., Curson, N. J.

Insights on the stability of cuprous chloride under high pressure: an equilibrium ab initio atomistic thermodynamics study

- Suleiman, Ibrahim A., Shawaqfeh, Ahmad T., Stockenhuber, Michael, Kennedy, Eric M.

Interaction of a single acetophenone molecule with group III-IV elements mediated by Si(001)

- Racis, A., Jurczyszyn, L., Radny, M. W.

Mechanisms for formation, chlorination, dechlorination and destruction of polychlorinated dibenzo-p-dioxins and dibenzofurans (PCDD/Fs)

- Altarawneh, Mohammednoor, Dlugogorski, Bogdan Z., Kennedy, Eric M., Mackie, John C.

Polar organic molecules on the silicon (001) surface

- Belcher, Daniel

Probing the chemical reactivity of the B2O3 -I (1 0 1) Surface: Interaction with H2O and H2S

- Assaf, Niveen W., Altarawneh, Mohammednoor, Radny, Marian, Oluwoye, Ibukun, Dlugogorski, Bogdan Z.

Resistance of alkyl chloride on chloramphenicol to oxidative degradation by sulfate radicals: Kinetics and mechanism

- Xue, Ying, Wang, Zhaohui, Bush, Richard, Yang, Fei, Yuan, Ruixia, Liu, Jianshe, Smith, Nathan, Huang, Manhong, Dharmarajan, Raja, Annamalai, Prasath

Roles of silicon-layer in Ti₃SiC₂ materials response to helium irradiation: new insights from first-principles calculation

- Zhang, H. F., Yao, B. D., Shi, L. Q., O'Connor, D. J., Huang, J., Zhang, J. Y., Ding, W., Wang, Y. X.