✦ LIBER ✦

Ab initio modelling: Genesis of crystal structures

✍ Scribed by van de Walle, Axel

Book ID: 109933693
Publisher: Nature Publishing Group
Year: 2005
Tongue: English
Weight: 281 KB
Volume: 4
Category: Article
ISSN: 1476-1122
DOI: 10.1038/nmat1378

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Ab initio prediction of molecular crysta

Ab initio prediction of molecular crystal structures

✍ Robert J Gdanitz 📂 Article 📅 1998 🏛 Elsevier Science 🌐 English ⚖ 408 KB

Ab initio modelling of alumina

✍ Kenny, S. D. 📂 Article 📅 1998 🏛 Taylor and Francis Group 🌐 English ⚖ 158 KB

Ab initio modelling of peptide biosynthe

Ab initio modelling of peptide biosynthesis

✍ De-Cai Fang; Xiao-Yuan Fu; Ting-Hua Tang; Imre G. Csizmadia 📂 Article 📅 1998 🏛 Elsevier Science 🌐 English ⚖ 583 KB

Ab initio crystal structure prediction—I

Ab initio crystal structure prediction—I. Rigid molecules

✍ Panagiotis G. Karamertzanis; Constantinos C. Pantelides 📂 Article 📅 2004 🏛 John Wiley and Sons 🌐 English ⚖ 356 KB

## Abstract A new methodology for the prediction of molecular crystal structures using only the atomic connectivity of the molecule under consideration is presented. The approach is based on the global minimization of the lattice enthalpy of the crystal. The modeling of the electrostatic interactio

Ab initio crystal structure prediction.

Ab initio crystal structure prediction. II. Flexible molecules

✍ Karamertzanis†, P. G.; Pantelides, C. C. 📂 Article 📅 2007 🏛 Taylor and Francis Group 🌐 English ⚖ 699 KB

Crystal structure and ab initio calculat

Crystal structure and ab initio calculations of CaZrO3

✍ P. Stoch; J. Szczerba; J. Lis; D. Madej; Z. Pędzich 📂 Article 📅 2012 🏛 Elsevier Science 🌐 English ⚖ 488 KB