✦ LIBER ✦

Ab Initio Molecular Dynamics Studies of Tetrasulfur. Dynamics Coupling the C 2 v Open and D 2 h Closed Forms of S 4

✍ Scribed by Ramírez-Solís, A.; Jolibois, Franck; Maron, Laurent

Book ID: 119947281
Publisher: American Chemical Society
Year: 2010
Tongue: English
Weight: 263 KB
Volume: 114
Category: Article
ISSN: 1089-5639
DOI: 10.1021/jp107994k

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Open (C2v) and closed (D3h) forms of the

Open (C2v) and closed (D3h) forms of the S3 molecule, thiozone

✍ Norman R. Carlsen; Henry F. Schaefer III 📂 Article 📅 1977 🏛 Elsevier Science 🌐 English ⚖ 292 KB

Ab inito molcc111ar clcctromc \tructurc thcorv has been used to prcdlct the structnrcs and rclatwe energiics of the normJ1 and ring zoomers of triatomic sulfur. Self-consistent-field theory was used in onjunction with a double zeta basis set S(lls7p/6~4p), augmented by three sets of s and p bond fun

Ab initio Study of the Structure of the

Ab initio Study of the Structure of the Molecular Forms of C3H4O2

✍ V. V. Sliznev; S. B. Lapshina; G. V. Girichev 📂 Article 📅 2001 🏛 SP MAIK Nauka/Interperiodica 🌐 English ⚖ 538 KB

Ab initio calculations of the energies o

Ab initio calculations of the energies of the ring-opened and ring-closed isomers of C2H4S+.

✍ Joseph J. Belbruno 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 491 KB

The Nature of [PdCl2(C2H4)(H2O)] as an A

The Nature of [PdCl2(C2H4)(H2O)] as an Active Species in the Wacker Process: New Insights from Ab Initio Molecular Dynamics Simulations

✍ Dr. Gábor Kovács; Dr. András Stirling; Prof. Dr. Agustí Lledós; Dr. Gregori Ujaq 📂 Article 📅 2012 🏛 John Wiley and Sons 🌐 English ⚖ 648 KB

Structure and Dynamics of the [Zn(NH3)(H

Structure and Dynamics of the [Zn(NH3)(H2O)5]2+ Complex in Aqueous Solution Obtained by an ab initio QM/MM Molecular Dynamics Study.

✍ M. Qaiser Fatmi; Thomas S. Hofer; Bernhard R. Randolf; Bernd M. Rode 📂 Article 📅 2006 🏛 John Wiley and Sons ⚖ 8 KB 👁 2 views

Free energy and entropy of diffusion by

Free energy and entropy of diffusion by ab initio molecular dynamics: Alkali ions in silicon

✍ Milman, V.; Payne, M. C.; Heine, V.; Needs, R. J.; Lin, J. S.; Lee, M. H. 📂 Article 📅 1993 🏛 The American Physical Society 🌐 English ⚖ 224 KB