Structures and Properties of Electronically Excited Chromophores in Solution from the Polarizable Continuum Model Coupled to the Time-Dependent Density Functional Theory

Electronic Excitations in Pyrrole: A Tes

Electronic Excitations in Pyrrole: A Test Case for Determination of Chromophores in the Chromogenic Effects of Neurotoxic Hydrocarbons by Time-Dependent Density Functional Theory and Single-Excitation Configuration Interaction Methods

✍ Chang-Guo Zhan; David A. Dixon 📂 Article 📅 2002 🏛 Elsevier Science 🌐 English ⚖ 168 KB

Time-dependent density functional theory (TD-DFT) and single-excitation configuration interaction (CIS) calculations on the electronic excitations in pyrrole have been performed to examine the reliability of these first-principles electronic structure methods in predicting electronic excitation spec

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

Time-dependent density functional theory

Time-dependent density functional theory study on the electronic excited-state hydrogen-bonding dynamics of 4-aminophthalimide (4AP) in aqueous solution: 4AP and 4AP–(H2O)1,2 clusters

✍ Rui Wang; Ce Hao; Peng Li; Ning-Ning Wei; Jingwen Chen; Jieshan Qiu 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 English ⚖ 502 KB

## Abstract The time‐dependent density functional theory (TDDFT) method has been carried out to investigate the excited‐state hydrogen‐bonding dynamics of 4‐aminophthalimide (4AP) in hydrogen‐donating water solvent. The infrared spectra of the hydrogen‐bonded solute−solvent complexes in electronica