✦ LIBER ✦

W1X-1 and W1X-2: W1-Quality Accuracy with an Order of Magnitude Reduction in Computational Cost

✍ Scribed by Chan, Bun; Radom, Leo

Book ID: 127275405
Publisher: American Chemical Society
Year: 2012
Tongue: English
Weight: 266 KB
Volume: 8
Category: Article
ISSN: 1549-9618
DOI: 10.1021/ct300632p

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

The Mechanisms of the Reactions of W and

The Mechanisms of the Reactions of W and W + with CO x ( x = 1, 2): A Computational Study †

✍ Musaev, Djamaladdin G.; Irle, Stephan; Lin, M. C. 📂 Article 📅 2007 🏛 American Chemical Society 🌐 English ⚖ 598 KB

Adsorption and Dissociation of COx (x =

Adsorption and Dissociation of COx (x = 1, 2) on W(111) Surface : A Computational Study

✍ Chen, H.-T.; Musaev, D.G.; Lin, M.C. 📂 Article 📅 2008 🏛 American Chemical Society 🌐 English ⚖ 710 KB

M1−x[W2O2X6] with M=K+, Tl+, Ag+, Hg2+,

M1−x[W2O2X6] with M=K+, Tl+, Ag+, Hg2+, Pb2+; X=Cl, Br—A class of mixed valence tungsten (IV,V) compounds with layered structures, W–W bonds and high conductivity

✍ Johannes Beck; Christian Kusterer; Rolf-Dieter Hoffmann; Rainer Pöttgen 📂 Article 📅 2006 🏛 Elsevier Science 🌐 English ⚖ 436 KB

M1-x[W2O2X6] with M: K+, Tl+, Ag+, Hg2+,

M1-x[W2O2X6] with M: K+, Tl+, Ag+, Hg2+, Pb2+; X: Cl, Br — A Class of Mixed Valence Tungsten(IV,V) Compounds with Layered Structures, W—W Bonds and High Conductivity.

✍ Johannes Beck; christian Kusterer; Rolf-Dieter Hoffmann; Rainer Poettgen 📂 Article 📅 2006 🏛 John Wiley and Sons ⚖ 12 KB 👁 1 views

Transition Metal Complexes with more tha

Transition Metal Complexes with more than one Dihydrogen Ligand: Structure and Bonding of M(CO)6–x(H2)x (M = Cr, Mo, W; x = 1, 2, 3) [1]

✍ Stefan Dapprich; Gernot Frenking 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 German ⚖ 189 KB 👁 2 views

Quantum mechanical ab initio calculations at the MP2 and CCSD(T) level of theory have been used to investigate the geometries and bond energies of the complexes M(CO) 6±x (H 2 ) x (M = Cr, Mo, W; x = 1, 2, 3). The theoretically predicted M(CO) 5 ±(H 2 ) bond dissociation energies are in excellent ag

High temperature powder neutron diffract

High temperature powder neutron diffraction studies of structural transformations in transition metal hemicarbides M2C1−x: II. Compounds of the VIth group (Mo2C1−x and W2C1−x

✍ T. Epicier; J. Dubois; C. Esnouf; G. Fantozzi; P. Convert 📂 Article 📅 1989 🏛 Elsevier Science 🌐 English ⚖ 218 KB

This second part is devoted to the hemicarbides of the VIth transition metal group (Mo,C and W?C); a new structural transformation <-+ (E-type) is identified in Mo,C,\_, compounds, while this transition is confirmed in W,C.