✦ LIBER ✦

Ab initio Monte Carlo Investigations of Small Lithium Clusters

✍ Scribed by S. Srinivas; J. Jellinek

Publisher: John Wiley and Sons
Year: 2000
Tongue: English
Weight: 263 KB
Volume: 217
Category: Article
ISSN: 0370-1972
DOI: 10.1002/(sici)1521-3951(200001)217:1<311::aid-pssb311>3.0.co;2-m

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Monte Carlo simulations of water cluster

Monte Carlo simulations of water clusters on a parallel computer using an ab initio potential

✍ Elena V. Akhmatskaya; Matthew D. Cooper; Neil A. Burton; Andrew J. Masters; Ian 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 269 KB 👁 3 views

We performed a simulation of a cluster of five water molecules at 300 K using an ab initio potential. In our first study, the interactions were calculated at the U Ž . Hartree᎐Fock level using a 6-31G basis set. A parallel big move hybrid Monte Carlo algorithm was used to conduct this modeling. We c

Comparative ab initio studies of small t

Comparative ab initio studies of small tin and lead clusters

✍ Bing Wang; L.M. Molina; M.J. López; A. Rubio; J. A. Alonso; M. J. Stott 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 833 KB

Structural and electronic properties of

Structural and electronic properties of boron-doped lithium clusters: Ab initio and DFT studies

✍ Ying Li; Di Wu; Zhi-Ru Li; Chia-Chung Sun 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 347 KB 👁 1 views

## Abstract The lowest‐energy structures and electronic properties of the BLi__~n~__ (__n__ = 1–7) clusters are reported using the B3LYP, MP2, and CCSD(T) methods with the aug‐cc‐pVDZ basis set. Though the results at the B3LYP level agree well with those at the CCSD(T) level, the MP2 method is rath

The small sample properties of tests of

The small sample properties of tests of the expectations hypothesis: a Monte Carlo investigation

✍ Eugenie Garganas; Stephen G. Hall 📂 Article 📅 2011 🏛 John Wiley and Sons 🌐 English ⚖ 372 KB

In this paper, we extend results from the finance literature that explores small sample bias, due to persistent variables, in tests of present value asset pricing models. Using a Monte Carlo simulation approach, we investigate the finite sample behaviour of standard tests of the expectations hypothe

An ab initio investigation of lithium io

An ab initio investigation of lithium ion hydration. II. Tetra- versus hexacoordination and halide complexes

✍ Cory C. Pye 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 356 KB 👁 2 views

The geometries and vibrational frequencies of Li H O , n s 4, 5, 6, 8, 18, 2 n Ž . and LiX H O , X s F, Cl, Br, I; n s 3, 6 are calculated at various levels up to MP2r 2 n 6-31qG\*. The solution structure and vibrational spectra with noncoordinating counterions are most consistent with our tetracoo

AB INITIO MO AND MONTE CARLO SIMULATION

AB INITIO MO AND MONTE CARLO SIMULATION STUDY ON THE CONFORMATION OF L-ALANINE ZWITTERION IN AQUEOUS SOLUTION

✍ Osamu Kikuchi; Toshio Watanabe; Yasushi Ogawa; Hideto Takase; Ohgi Takahashi 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 190 KB 👁 2 views

The conformation of the L-alanine zwitterion (ALAZ) in aqueous solution was examined by an ab initio MO method including the solvent effect with the generalized Born (GB) equation. The geometry optimization with the 6-31++G\* basis set gave the (, ) = (80, 8) conformation as the most stable conforma