Estimation of boiling points using density functional theory with polarized continuum model solvent corrections

p K a Calculations of Aliphatic Amines,

p K a Calculations of Aliphatic Amines, Diamines, and Aminoamides via Density Functional Theory with a Poisson−Boltzmann Continuum Solvent Model

✍ Bryantsev, Vyacheslav S.; Diallo, Mamadou S.; Goddard, William A. 📂 Article 📅 2007 🏛 American Chemical Society 🌐 English ⚖ 322 KB

Development of multicomponent hybrid den

Development of multicomponent hybrid density functional theory with polarizable continuum model for the analysis of nuclear quantum effect and solvent effect on NMR chemical shift

✍ Kanematsu, Yusuke; Tachikawa, Masanori 📂 Article 📅 2014 🏛 American Institute of Physics 🌐 English ⚖ 466 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

Aqueous Solvation of Polyalanine α-Helic

Aqueous Solvation of Polyalanine α-Helices with Specific Water Molecules and with the CPCM and SM5.2 Aqueous Continuum Models Using Density Functional Theory

✍ Marianski, Mateusz; Dannenberg, J. J. 📂 Article 📅 2012 🏛 American Chemical Society 🌐 English ⚖ 519 KB

The strong influence of the solvent on t

The strong influence of the solvent on the electron spin resonance spectra of semiquinone radical anions I. A theoretical investigation of the hyperfine constants of 1,2- and 1,4-benzosemiquinone by using density functional theory and polarizable continuum solvation models

✍ Morten Langgård; Jens Spanget-Larsen 📂 Article 📅 1998 🏛 Elsevier Science 🌐 English ⚖ 655 KB