✦ LIBER ✦

Failure of Time-Dependent Density Functional Theory for Long-Range Charge-Transfer Excited States: The Zincbacteriochlorin−Bacteriochlorin and Bacteriochlorophyll−Spheroidene Complexes

✍ Scribed by Dreuw, Andreas; Head-Gordon, Martin

Book ID: 120250778
Publisher: American Chemical Society
Year: 2004
Tongue: English
Weight: 334 KB
Volume: 126
Category: Article
ISSN: 0002-7863
DOI: 10.1021/ja039556n

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Long-range charge-transfer excited state

Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange

✍ Dreuw, Andreas; Weisman, Jennifer L.; Head-Gordon, Martin 📂 Article 📅 2003 🏛 American Institute of Physics 🌐 English ⚖ 365 KB

A long-range-corrected density functiona

A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states

✍ Martins, Katie M.; Herbert, John M.; Rohrdanz, Mary A. 📂 Article 📅 2009 🏛 American Institute of Physics 🌐 English ⚖ 453 KB

Time-dependent density functional theory

Time-dependent density functional theory study on the hydrogen bonding-induced twisted intramolecular charge-transfer excited states of 2-(4′-N,N-dimethylaminophenyl)imidazo[4,5-b]pyridine

✍ Shu-Hui Yin; Yufang Liu; Wei Zhang; Ming-Xing Guo; Peng Song 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 English ⚖ 296 KB 👁 1 views

## Abstract In this work, the time‐dependent density functional theory (TDDFT) method was carried out to investigate the hydrogen‐bonded intramolecular charge‐transfer excited state of 2‐(4′‐__N__,__N__‐dimethylaminophenyl)imidazo[4,5‐__b__]pyridine (DMAPIP) in methanol (MeOH) solvent. All the geom