Density functional theory modeling of critical properties of perovskite oxides for water splitting applications
- Creator: Ghose, Krishna K. , Brown, Joshua J. , Frankcombe, Terry J. , Page, Alister , Bayon, Alicia
- Resource Type: journal article
- Date: 2023
Probing the chemical reactivity of the B2 O3 -I (1 0 1) Surface: Interaction with H2 O and H2 S
- Creator: Assaf, Niveen W. , Altarawneh, Mohammednoor , Radny, Marian , Oluwoye, Ibukun , Dlugogorski, Bogdan Z.
- Resource Type: journal article
- Date: 2022
Co-transformation mechanism of carbon and chlorine in the Co(II)/HSO5- advanced oxidation system
- Creator: Xue, Ying
- Resource Type: thesis
- Date: 2021
Resistance of alkyl chloride on chloramphenicol to oxidative degradation by sulfate radicals: Kinetics and mechanism
- Creator: Xue, Ying , Wang, Zhaohui , Bush, Richard , Yang, Fei , Yuan, Ruixia , Liu, Jianshe , Smith, Nathan , Huang, Manhong , Dharmarajan, Raja , Annamalai, Prasath
- Resource Type: journal article
- Date: 2021
Adsorption of O and Cl on Tl/Si(111) - suppressed spin polarization via bilayer formation
- Creator: Pieczyrak, B. , Jurczyszyn, L. , Radny, M. W.
- Resource Type: journal article
- Date: 2020
Defect behavior and radiation tolerance of MAB phases (MoAlB and Fe2AlB2) with comparison to MAX phases
- Creator: Zhang, Hongliang , Kim, Jun Young , Su, Ranran , Richardson, Peter , Xi, Jianqi , Kisi, Erich , O'Connor, John , Shi, Liqun , Szlufarska, Izabela
- Resource Type: journal article
- Date: 2020
Insights on the stability of cuprous chloride under high pressure: an equilibrium ab initio atomistic thermodynamics study
- Creator: Suleiman, Ibrahim A. , Shawaqfeh, Ahmad T. , Stockenhuber, Michael , Kennedy, Eric M.
- Resource Type: journal article
- Date: 2020
Interaction of a single acetophenone molecule with group III-IV elements mediated by Si(001)
- Creator: Racis, A. , Jurczyszyn, L. , Radny, M. W.
- Resource Type: journal article
- Date: 2018
Synthesis, characterisation and structure determination of 3-[(1Z)-{2-[bis({[(2-methylphenyl)methyl]sulfanyl})methylidene]hydrazin-1-ylidene}methyl]benzene-1,2-diol
- Creator: Md Yusof, Enis Nadia , Tiekink, Edward R. T. , Jotani, Mukesh M. , Simone, Michela I. , Page, Alister J. , Begum, Thahira B. S. A.
- Resource Type: journal article
- Date: 2018
Initial growth of Ba on Ge(001): an STM and DFT study
- Creator: Koczorowski, W. , Puchalska, A. , Grzela, T. , Radny, M. W. , Jurczyszyn, L. , Schofield, S. R. , Czajka, R. , Curson, N. J.
- Resource Type: journal article
- Date: 2015
Roles of silicon-layer in Ti₃SiC₂ materials response to helium irradiation: new insights from first-principles calculation
- Creator: Zhang, H. F. , Yao, B. D. , Shi, L. Q. , O'Connor, D. J. , Huang, J. , Zhang, J. Y. , Ding, W. , Wang, Y. X.
- Resource Type: journal article
- Date: 2015
Polar organic molecules on the silicon (001) surface
- Creator: Belcher, Daniel
- Resource Type: thesis
- Date: 2014
AuAl2 and PtAl2 as potential plasmonic materials
- Creator: Keast, V. J. , Zwan, B. , Supansomboon, S. , Cortie, M. B. , Persson, P. O. Å.
- Resource Type: journal article
- Date: 2013
Theoretical study on thermochemical parameters and IR spectra of chlorinated isomers of nitrobenzene
- Creator: Altarawneh, Ibrahem , Altarawneh, Mohammednoor , Rawadieh, Saleh
- Resource Type: journal article
- Date: 2013
Theoretical study on thermochemical parameters and pKa values for fluorinated isomers of toluene
- Creator: Zanganeh, Jafar , Altarawneh, Mohammednoor , Saraireh, Ibrahim , Namazi, Samira , Zanganeh, Javad
- Resource Type: journal article
- Date: 2013
A TDDFT study of the optical absorption spectra of gold and silver clusters
- Creator: Burgess, Robertson Wesley
- Resource Type: thesis
- Date: 2012
Electronic structure of the CuCl₂ (100) surface: a DFT first-principle study
- Creator: Saraireh, Sherin A. , Altarawneh, Mohammednoor
- Resource Type: journal article
- Date: 2012
First-principles calculations of a corrugated anatase TiO₂ surface
- Creator: Hossain, Faruque M. , Evteev, Alexander V. , Belova, Irina V. , Nowotny, Janusv , Murch, Graeme E.
- Resource Type: journal article
- Date: 2012
Structural, electronic and optical properties of titania nanotubes
- Creator: Hossain, F. M. , Evteev, A. V. , Belova, I. V. , Nowotny, J. , Murch, G. E.
- Resource Type: journal article
- Date: 2012
Ab-initio electronic structure, optical, dielectric and bonding properties of lizardite-1T
- Creator: Hossain, F. M. , Dlugogorski, B. Z. , Kennedy, E. M. , Belova, I. V. , Murch, G. E.
- Resource Type: journal article
- Date: 2011