✦ LIBER ✦

Ab initio DFT and its role in electronic structure theory

✍ Scribed by Bartlett, Rodney J.

Book ID: 120038751
Publisher: Taylor and Francis Group
Year: 2010
Tongue: English
Weight: 377 KB
Volume: 108
Category: Article
ISSN: 0026-8976
DOI: 10.1080/00268976.2010.532818

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Electronic Structure of the Cysteine Thi

Electronic Structure of the Cysteine Thiyl Radical: A DFT and Correlated ab Initio Study

✍ van Gastel, Maurice; Lubitz, Wolfgang; Lassmann, Günter; Neese, Frank 📂 Article 📅 2004 🏛 American Chemical Society 🌐 English ⚖ 222 KB

Structural and electronic properties of

Structural and electronic properties of boron-doped lithium clusters: Ab initio and DFT studies

✍ Ying Li; Di Wu; Zhi-Ru Li; Chia-Chung Sun 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 347 KB 👁 1 views

## Abstract The lowest‐energy structures and electronic properties of the BLi__~n~__ (__n__ = 1–7) clusters are reported using the B3LYP, MP2, and CCSD(T) methods with the aug‐cc‐pVDZ basis set. Though the results at the B3LYP level agree well with those at the CCSD(T) level, the MP2 method is rath

Ab initio calculation of the electronic

Ab initio calculation of the electronic structure of TCNQ and its ions

✍ Helge Johansen 📂 Article 📅 1975 🏛 John Wiley and Sons 🌐 English ⚖ 653 KB

## Abstract __Ab initio__ SCF‐LCAO‐MO calculations have been performed for TCNQ and its positive and negative ions in various electronic states. A basis set consisting of 412 primitive Gaussian type orbitals contracted to 180 was used in the investigation. The electron density distribution in TCNQ

Ab initio electronic structure theory fo

Ab initio electronic structure theory for a cluster model of La2–xSrxCuO4

✍ Richard L. Martin; Paul W. Saxe 📂 Article 📅 1988 🏛 John Wiley and Sons 🌐 English ⚖ 434 KB

Comparative study of the electronic stru

Comparative study of the electronic structure of pregnanolones by ab initio theory

✍ Carlos Kubli-Garfias 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 269 KB 👁 2 views

5␤-pregnan-20-one , and epipregnanolone 3␣-hydroxy-5␤-pregnan-20-one result from w Ž .x the 5␤-reduction of progesterone 4-pregnene, 3-20-dione P . These P metabolites induce Ž . anesthesia and smooth muscle relaxation nongenomic actions . In the present study, geometries and electronic structure of

Electronic band structure of GaSe(0001):

Electronic band structure of GaSe(0001): Angle-resolved photoemission and ab initio theory

✍ Plucinski, L.; Johnson, R. L.; Kowalski, B. J.; Kopalko, K.; Orlowski, B. A.; Ko 📂 Article 📅 2003 🏛 The American Physical Society 🌐 English ⚖ 1015 KB