Computational Chemistry and Molecular Modeling || Density Functional Theory

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

Computational Chemistry and Molecular Mo

Computational Chemistry and Molecular Modeling || Research in Computational Chemistry and Molecular Modeling

✍ , 📂 Article 📅 2008 🏛 Springer Berlin Heidelberg ⚖ 157 KB

Computational Chemistry and Molecular Mo

Computational Chemistry and Molecular Modeling Volume 15 || Reduced Density Matrix

✍ , 📂 Article 📅 2008 🏛 Springer Berlin Heidelberg ⚖ 123 KB

Computational Chemistry and Molecular Mo

Computational Chemistry and Molecular Modeling || Semiempirical Methods

✍ , 📂 Article 📅 2008 🏛 Springer Berlin Heidelberg ⚖ 169 KB

Computational Chemistry and Molecular Mo

Computational Chemistry and Molecular Modeling || The Modeling of Molecules Through Computational Methods

✍ , 📂 Article 📅 2008 🏛 Springer Berlin Heidelberg ⚖ 546 KB