✦ LIBER ✦

Computer simulation of the quartz surface: a combined ab initio and empirical potential approach

✍ Scribed by M.V. Koudriachova; J.V.L. Beckers; S.W. de Leeuw

Book ID: 117626535
Publisher: Elsevier Science
Year: 2001
Tongue: English
Weight: 191 KB
Volume: 20
Category: Article
ISSN: 0927-0256
DOI: 10.1016/s0927-0256(00)00198-1

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Comparison of ab initio and empirical ap

Comparison of ab initio and empirical approaches to the quartz surface

✍ M.V Koudriachova; J.V.L Beckers; S.W de Leeuw 📂 Article 📅 2000 🏛 Elsevier Science 🌐 English ⚖ 103 KB

A combined ab initio and Franck–Condon s

A combined ab initio and Franck–Condon simulation study of the photodetachment spectrum of the anion

✍ Chao Pan; Xiuyuan Liang; Ruijun Wang; Songtao Tao; Jun Liang; Zhifeng Cui 📂 Article 📅 2011 🏛 Elsevier 🌐 English ⚖ 471 KB

ChemInform Abstract: Clusters, Liquids,

ChemInform Abstract: Clusters, Liquids, and Crystals of Dialkyimidazolium Salts: A Combined Perspective from ab initio and Classical Computer Simulations

✍ Mario G. Del Popolo; Jorge Kohanoff; Ruth M. Lynden-Bell; Carlos Pinilla 📂 Article 📅 2008 🏛 John Wiley and Sons ⚖ 15 KB

Resonance Raman spectroscopy as a test o

Resonance Raman spectroscopy as a test of ab initio methods for the computation of molecular potential energy surfaces

✍ Bruce S. Hudson; Laura M. Markham 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 358 KB 👁 2 views

The use of ab initio quantum chemical methods to aid in the interpretation of resonance Raman spectra is illustrated with examples where the resonant electronic absorption spectra are unstructured. In such cases only the gradient of the excited electronic state potential energy surface at the ground

A combined ab initio and Franck-Condon f

A combined ab initio and Franck-Condon factor simulation study on the photodetachment spectrum of ScO2−

✍ Edmond P. F. Lee; Daniel K. W. Mok; Foo-Tim Chau; John M. Dyke 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 188 KB 👁 1 views

## Abstract Restricted‐spin coupled‐cluster single‐double plus perturbative triple excitation {RCCSD(T)} potential energy functions (PEFs) of the $ \tilde X $^2^B~2~ state of ScO~2~ and the $ \tilde X $^1^A~1~ state of ScO~2~^−^ were computed, employing the augmented correlation‐consistent polarize

Surface energy, stress and structure of

Surface energy, stress and structure of well-relaxed amorphous silicon: A combination approach of ab initio and classical molecular dynamics

✍ S. Hara; S. Izumi; T. Kumagai; S. Sakai 📂 Article 📅 2005 🏛 Elsevier Science 🌐 English ⚖ 309 KB