✦ LIBER ✦

Energy Minimization of Crystal Structures Containing Flexible Molecules

✍ Scribed by Karamertzanis, Panagiotis G.; Price, Sarah L.

Book ID: 115527377
Publisher: American Chemical Society
Year: 2006
Tongue: English
Weight: 351 KB
Volume: 2
Category: Article
ISSN: 1549-9618
DOI: 10.1021/ct600111s

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Ab initio crystal structure predictions

Ab initio crystal structure predictions for flexible hydrogen-bonded molecules. Part II. Accurate energy minimization

✍ Bouke P. van Eijck; Wijnand T. M. Mooij; Jan Kroon 📂 Article 📅 2001 🏛 John Wiley and Sons 🌐 English ⚖ 213 KB

## Abstract A method is described to perform __ab initio__ energy minimization for crystals of flexible molecules. The intramolecular energies and forces are obtained directly from __ab initio__ calculations, whereas the intermolecular contributions follow from a potential that had been parameteriz

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

Molecular dynamics simulations of crysta

Molecular dynamics simulations of crystal structure containing charged molecules

✍ H. Kooijman; B.P. van Eijck; J. Kroon 📂 Article 📅 1992 🏛 Elsevier Science 🌐 English ⚖ 642 KB

An Assessment of Lattice Energy Minimiza

An Assessment of Lattice Energy Minimization for the Prediction of Molecular Organic Crystal Structures

✍ Day, Graeme M.; Chisholm, James; Shan, Ning; Motherwell, W. D. Sam; Jones, Willi 📂 Article 📅 2004 🏛 American Chemical Society 🌐 English ⚖ 388 KB

Ab Initio Crystal Structure Predictions

Ab Initio Crystal Structure Predictions for Flexible Hydrogen-Bonded Molecules

✍ Mooij, Wijnand T. M.; van Eijck, Bouke P.; Kroon, Jan 📂 Article 📅 2000 🏛 American Chemical Society 🌐 English ⚖ 85 KB

6 Crystal structure studies of RNA molec

6 Crystal structure studies of RNA molecules containing 2′–5′-linkages

✍ Sheng, Jia; Li, Li; Engelhart, Aaron E.; Szostak, Jack W. 📂 Article 📅 2013 🏛 Adenine Press 🌐 English ⚖ 109 KB