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Title Author/Creator Date Full Text Reviewed
Add Shear stiffness in nanolaminar Ti₃SiC₂ challenges ab initio calculations Kisi, E. H.; Zhang, J. F.; Kirstein, O.; Riley, D. P.; Styles, M. J.... More 2010 — Reviewed
Add 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. 2009 — Reviewed
Add Optical properties of anatase and rutile titanium dioxide: ab initio calculations for pure and anion-doped material Hossain, Faruque M.; Sheppard, Leigh; Nowotny, Janusz; Murch, Graeme E. 2008 — Reviewed
Add Quantum chemical and kinetic study of formation of 2-chlorophenoxy radical from 2-chlorophenol: unimolecular decomposition and bimolecular reactions with H, OH, Cl, and O₂ Altarawneh, Mohammednoor; Dlugogorski, Bogdan Z.; Kennedy, Eric M.; Mackie, John C. 2008 — Reviewed
Add Ab initio calculations of the electronic structure of the ground states of HBeHe⁺ and BeHe²₂⁺ Page, Alister J.; Wilson, David J. D.; von Nagy-Felsobuki, Ellak I. 2007 — Reviewed
Add Ab initio rovibrational spectra of BeH²₂⁺ BeHD²⁺ and BeD²₂⁺ Page, Alister J.; von Nagy-Felsobuki, Ellak I. 2007 — Reviewed
Add Ab initio study of bonding between nucleophilic species and the nitroso group Da Silva , Gabriel; Kennedy, Eric M.; Dlugogorski, Bogdan Z. 2007 — Reviewed
Add Clean and metal-doped bundles of boron-carbide nanotubes: a density functional study Ponomarenko, O.; Radny, M. W.; Smith, P. V. 2007 Full Text Reviewed
Add Ab initio procedure for aqueous-phase pKa calculation: the acidity of nitrous acid Da Silva, Gabriel; Kennedy, Eric M.; Dlugogorski, Bogdan Z. 2006 — Reviewed
Add Small-radius clean and metal-doped boron carbide nanotubes: a density functional study Ponomarenko, Olena; Radny, M. W.; Smith, P. V. 2006 Full Text Reviewed
Add Ab initio and DFT cation affinity study of selected neurosteroids Morrison, Anthony A.; Paul, Mitchell C.; Parsons, Carl H.; Calford, Mike B.; von Nagy-Felsobuki, Ellak I. 2005 — Reviewed
Add Ab initio calculations of the electronic structure and bonding characteristics of LaB₆ Hossain, Faruque M.; Riley, Daniel P.; Murch, Graeme E. 2005 Full Text Reviewed
Add Molecular dissociation of group-V hydrides on Si(001) McDonell, T. L.; Marks, N. A.; Warschkow, O.; Wilson, H. F.; Smith, P. V.... More 2005 Full Text Reviewed
Add Phosphine adsorption and dissociation on the Si(001) surface: an ab initio survey of structures Warschkow, O.; Wilson, H. F.; Marks, N. A.; Schofield, S. R.; Curson, N. J.... More 2005 Full Text Reviewed
Add Atomic and electronic structure of the K/Si(111)√3x√3R30°-B chemisorption system Shi, H. Q.; Radny, M. W.; Smith, P. V. 2004 Full Text Reviewed
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