✦ LIBER ✦

Spin–orbit coupling effect on Au–C60 interaction: A density functional theory study

✍ Scribed by Qun Zeng; Xiang Chu; Mingli Yang; De-Yin Wu

Book ID: 113533091
Publisher: Elsevier Science
Year: 2012
Tongue: English
Weight: 662 KB
Volume: 395
Category: Article
ISSN: 0301-0104
DOI: 10.1016/j.chemphys.2011.06.013

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

C60-DOM interactions and effects on C60

C60-DOM interactions and effects on C60 apparent solubility: A molecular mechanics and density functional theory study

✍ Zhuang Wang; Jingwen Chen; Qian Sun; Willie J.G.M. Peijnenburg 📂 Article 📅 2011 🏛 Elsevier Science 🌐 English ⚖ 806 KB

Self-Diffusion on Au(100): A Density Fun

Self-Diffusion on Au(100): A Density Functional Theory Study

✍ Kay Pötting; Wolfgang Schmickler; Timo Jacob 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 English ⚖ 533 KB

Density functional theory studies on str

Density functional theory studies on structures and absorption spectra of [Au(tpy)Cl]2+ and its derivatives: Role of basis set, functional, solvent effect, and spin orbit effect

✍ Haibin Li; Shuixing Wu; Yi Liao; Zhongmin Su; Yuhe Kan; Xueling Tang 📂 Article 📅 2011 🏛 John Wiley and Sons 🌐 English ⚖ 919 KB

## Abstract The geometries of [Au(tpy)Cl]^2+^ (tpy = 2,2′:6′,2″‐terpyridine) and its derivatives (**1**–**4**) were optimized using relativistic density functional theory (DFT) at both scalar and two‐component spin orbit coupling (SOC) level of theory via zero order regular approximation (ZORA). Th

A density functional theory study of CO

A density functional theory study of CO adsorption on Pt–Au nanoparticles

✍ Q. Ge; C. Song; L. Wang 📂 Article 📅 2006 🏛 Elsevier Science 🌐 English ⚖ 371 KB

Spin–orbit and modified Becke–Johnson po

Spin–orbit and modified Becke–Johnson potential effects on the electronic properties of bulk Ge: A density functional theory study

✍ P.V. Smith; M. Hermanowicz; G.A. Shah; M.W. Radny 📂 Article 📅 2012 🏛 Elsevier Science 🌐 English ⚖ 439 KB

How Do Spin–Orbit-Induced Heavy-Atom Eff

How Do Spin–Orbit-Induced Heavy-Atom Effects on NMR Chemical Shifts Function? Validation of a Simple Analogy to Spin–Spin Coupling by Density Functional Theory (DFT) Calculations on Some Iodo Compounds

✍ Martin Kaupp; Olga L. Malkina; Vladimir G. Malkin; Pekka Pyykkö 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 191 KB 👁 2 views