✦ LIBER ✦

Free Energy of Spin-Crossover Complexes Calculated with Density Functional Methods

✍ Scribed by Paulsen, Hauke; Duelund, Lars; Winkler, Heiner; Toftlund, Hans; Trautwein, Alfred X.

Book ID: 111980101
Publisher: American Chemical Society
Year: 2001
Tongue: English
Weight: 27 KB
Volume: 40
Category: Article
ISSN: 0020-1669
DOI: 10.1021/ic000954q

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Free energy functional of the Ising-like

Free energy functional of the Ising-like model of spin crossover

✍ Andrei B. Koudrtiavtsev; Wolfgang Linert 📂 Article 📅 2010 🏛 Springer Vienna 🌐 English ⚖ 542 KB

[Topics in Current Chemistry] Spin Cross

[Topics in Current Chemistry] Spin Crossover in Transition Metal Compounds III Volume 235 || Density Functional Theory Calculations for Spin Crossover Complexes

✍ Paulsen, Hauke 📂 Article 📅 2004 🏛 Springer-Verlag ⚖ 411 KB

Ising-like hamiltonian and free energy f

Ising-like hamiltonian and free energy functional: Two fundamentally different models of spin crossover

✍ A. B. Koudryavtsev; W. Linert 📂 Article 📅 2009 🏛 SP MAIK Nauka/Interperiodica 🌐 English ⚖ 97 KB

Theoretical Study of the Fe(phen)2(NCS)2

Theoretical Study of the Fe(phen)2(NCS)2 Spin-Crossover Complex with Reparametrized Density Functionals

✍ Reiher, Markus 📂 Article 📅 2002 🏛 American Chemical Society 🌐 English ⚖ 149 KB

On the calculation of correlation energi

On the calculation of correlation energies in the spin-density functional formalism

✍ Hermann Stoll; Chrysso M. E. Pavlidou; Heinzwerner Preuß 📂 Article 📅 1978 🏛 Springer 🌐 English ⚖ 320 KB

Ab initio calculations on halogen-bonded

Ab initio calculations on halogen-bonded complexes and comparison with density functional methods

✍ Yun-Xiang Lu; Jian-Wei Zou; Ji-Cai Fan; Wen-Na Zhao; Yong-Jun Jiang; Qing-Sen Yu 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 163 KB

## Abstract A systematic theoretical investigation on a series of dimeric complexes formed between some halocarbon molecules and electron donors has been carried out by employing both __ab initio__ and density functional methods. Full geometry optimizations are performed at the Moller–Plesset secon