| 1 |
Reactivity of cycloparaphenylenes: Studying the possible growth of single-walled carbon nanotubes with DFT methods
Reche-Tamayo M, Perez-Guardiola A, Perez-Jimenez AJ, Sancho-Garcia JC
Chemical Physics Letters, 697, 17, 2018 |
| 2 |
Structural, electronic and thermodynamic properties of Al- and Si-doped alpha-, gamma-, and beta-MgH2: Density functional and hybrid density functional calculations
Maark TA, Hussain T, Ahuja R
International Journal of Hydrogen Energy, 37(11), 9112, 2012 |
| 3 |
Binding energy of d(10) transition metals to alkenes by wave function theory and density functional theory
Averkiev BB, Zhao Y, Truhlar DG
Journal of Molecular Catalysis A-Chemical, 324(1-2), 80, 2010 |
| 4 |
An extensive study of gradient approximations to the exchange-correlation and kinetic energy functionals
Chan GKL, Handy NC
Journal of Chemical Physics, 112(13), 5639, 2000 |
| 5 |
Ab initio energy calculation of nitrogen-related defects in ZnSe
Gundel S, Albert D, Nurnberger J, Faschinger W
Journal of Crystal Growth, 214, 474, 2000 |
| 6 |
Structure and bonding of diiodine adducts of the sulfur-rich donors 1,3-dithiacyclohexane-2-thione (ptc) and 4,5-ethylenedithio-1,3-dithiole-2-thione (ttb)
Bigoli F, Deplano P, Ienco A, Mealli C, Mercuri ML, Pellinghelli MA, Pintus G, Saba G, Trogu EF
Inorganic Chemistry, 38(21), 4626, 1999 |
| 7 |
Mapped interpolation scheme for single-point energy corrections in reaction rate calculations and a critical evaluation of dual-level reaction path dynamics methods
Chuang YY, Corchado JC, Truhlar DG
Journal of Physical Chemistry A, 103(8), 1140, 1999 |
| 8 |
Oxidative aromatic substitutions: Hartree-Fock/density functional and ab initio molecular orbital studies of benzene and toluene nitrosation
Skokov S, Wheeler RA
Journal of Physical Chemistry A, 103(21), 4261, 1999 |
| 9 |
Correlation Potentials and Functionals in Hartree-Fock-Kohn-SHAM Theory
Chan GK, Tozer DJ, Handy NC
Journal of Chemical Physics, 107(5), 1536, 1997 |
| 10 |
On the Adiabatic Connection Method, and Scaling of Electron-Electron Interactions in the Thomas-Fermi Limit
Levy M, March NH, Handy NC
Journal of Chemical Physics, 104(5), 1989, 1996 |
