Can density functional theory methods be used to simulate the ∊ phase of solid oxygen?

The determination of the equilibrium str

The determination of the equilibrium structures of oxygen, ozone, and hydrogen peroxide using the ab initio and density functional theory methods

✍ Branko S. Jursic 📂 Article 📅 1997 🏛 Elsevier Science 🌐 English ⚖ 506 KB

Corrigendum to “Hydrogen Adsorption Stud

Corrigendum to “Hydrogen Adsorption Study on Mixed Oxides using the Density Functional Theory” [Journal of Physics and Chemistry of Solids (2013) 558–564]

✍ Abdus Salam, M.; Sufian, Suriati; Lwin, Ye 📂 Article 📅 2013 🏛 Elsevier Science 🌐 English ⚖ 81 KB

Inferring middle atmospheric ozone heigh

Inferring middle atmospheric ozone height profiles from ground-based measurements of molecular oxygen emission rates: 3. Can twilight measurements of the atmospheric band be used to retrieve an ozone density profile?

✍ Sica, R. J. 📂 Article 📅 1993 🏛 American Geophysical Union 🌐 English ⚖ 794 KB

Implementation of the analytic energy gr

Implementation of the analytic energy gradient for the combined time-dependent density functional theory∕effective fragment potential method: Application to excited-state molecular dynamics simulations

✍ Minezawa, Noriyuki; De Silva, Nuwan; Zahariev, Federico; Gordon, Mark S. 📂 Article 📅 2011 🏛 American Institute of Physics 🌐 English ⚖ 740 KB

Influence of Molecular Geometry, Exchang

Influence of Molecular Geometry, Exchange-Correlation Functional, and Solvent Effects in the Modeling of Vertical Excitation Energies in Phthalocyanines Using Time-Dependent Density Functional Theory (TDDFT) and Polarized Continuum Model TDDFT Methods: Can Modern Computational Chemistry Methods Explain Experimental Controversies?

✍ Nemykin, Victor N.; Hadt, Ryan G.; Belosludov, Rodion V.; Mizuseki, Hiroshi; Kaw 📂 Article 📅 2007 🏛 American Chemical Society 🌐 English ⚖ 627 KB

Influence of Molecular Geometry, Exchang

Influence of Molecular Geometry, Exchange-Correlation Functional, and Solvent Effects in the Modeling of Vertical Excitation Energies in Phthalocyanines Using Time-Dependent Density Functional Theory (TDDFT) and Polarized Continuum Model TDDFT Methods: Can Modern Computational Chemistry Methods Explain Experimental Controversies?

✍ Nemykin, Victor N.; Hadt, Ryan G.; Belosludov, Rodion V.; Mizuseki, Hiroshi; Kaw 📂 Article 📅 2007 🏛 American Chemical Society 🌐 English ⚖ 627 KB

A time-dependent density functional theory (TDDFT) approach coupled with 14 different exchange-correlation functionals was used for the prediction of vertical excitation energies in zinc phthalocyanine (PcZn). In general, the TDDFT approach provides a more accurate description of both visible and ul