𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Time-dependent density functional theory based on a noncollinear formulation of the exchange-correlation potential

✍ Scribed by Wang, Fan; Ziegler, Tom


Book ID
111694600
Publisher
American Institute of Physics
Year
2004
Tongue
English
Weight
349 KB
Volume
121
Category
Article
ISSN
0021-9606

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


Evaluation of exchange-correlation funct
✍ Jason P. Holland; Jennifer C. Green 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 138 KB 👁 1 views

## Abstract The electronic absorption spectra of a range of copper and zinc complexes have been simulated by using time‐dependent density functional theory (TD‐DFT) calculations implemented in Gaussian03. In total, 41 exchange‐correlation (XC) functionals including first‐, second‐, and third‐genera

A Time-Dependent Density Functional Theo
✍ Chun-Gang Min; Ai-Min Ren; Jing-Fu Guo; Zhong-Wei Li; Lu-Yi Zou; John D. Goddard 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 English ⚖ 555 KB

## Abstract __Is the resonance‐based anionic keto form of oxyluciferin the chemical origin of multicolor bioluminescence? Can it modulate green into red luminescence? There is as yet no definitive answer from experiment or theory. The resonance‐based anionic keto forms of oxyluciferin have been pro

Time-dependent density functional theory
✍ Yufang Liu; Junxia Ding; Ruiqiong Liu; Deheng Shi; Jinfeng Sun 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 179 KB 👁 2 views

## Abstract The geometric structures and infrared (IR) spectra in the electronically excited state of a novel doubly hydrogen‐bonded complex formed by fluorenone and alcohols, which has been observed by IR spectra in experimental study, are investigated by the time‐dependent density functional theo