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1.Crystal structure prediction by ionic network analysis: the example of (p-T-X)-structure relationships in olivines

作者：Noel W. Thomas

关键词：crystal structure prediction ; olivine ; crystal structure ; (p&ndash ; T&ndash ; X)

刊名：Acta Crystallographica Section B

出版年：2017

2.Crystal structure of human chondroadherin: solving a difficult molecular-replacement problem using de novo models

作者：Sebastian Rä ; misch ; Anna Pramhed ; Viveka Tillgren ; Anders Aspberg and Derek T. Logan

关键词：chondroadherin ; small leucine-rich repeat proteins ; extracellular matrix ; integrin binding ; collagen binding ; de novo models ; molecular replacement ; structure prediction

刊名：Acta Crystallographica Section D

出版年：2017

3.Oscail, a program package for small-molecule single-crystal crystallography with crystal morphology prediction and molecular modelling

作者：Patrick McArdle

关键词：computer programs ; small-molecule crystallography ; lattice analysis ; photorealism ; movies

刊名：Journal of Applied Crystallography

出版年：2017

4.The Structure of Glycine Dihydrate: Implications for the Crystallization of Glycine from Solution and Its Structure in Outer Space

作者：Wenqian Xu ; Qiang Zhu and Chunhua (Tony) Hu

刊名：Angewandte Chemie

出版年：2017

5.The Structure of Glycine Dihydrate: Implications for the Crystallization of Glycine from Solution and Its Structure in Outer Space

作者：Wenqian Xu ; Qiang Zhu and Chunhua (Tony) Hu

刊名：Angewandte Chemie International Edition

出版年：2017

6.Using crystal structure prediction to rationalize the hydration propensities of substituted adamantane hydrochloride salts

作者：Sharmarke Mohamed ; Durga Prasad Karothu and Panče Naumov

关键词：crystal structure prediction ; hydrate formation ; crystal hydration ; chloride salt hydrates ; solvent accessible voids ; hydrochloride salts ; cocrystals

刊名：Acta Crystallographica Section B

出版年：2016

7.Prediction of two-dimensional materials by the global optimization approach

作者：Teng Gu ; Wei Luo and Hongjun Xiang

刊名：Wiley Interdisciplinary Reviews: Computational Molecular Science

出版年：2017

8.First-principles modeling of molecular crystals: structures and stabilities, temperature and pressure

作者：Johannes Hoja ; Anthony M. Reilly and Alexandre Tkatchenko

刊名：Wiley Interdisciplinary Reviews: Computational Molecular Science

出版年：2017

9.Transferable force field for crystal structure predictions, investigation of performance and exploration of different rescoring strategies using DFT-D methods

作者：Anders Broo and Sten O. Nilsson Lill

关键词：crystal structure prediction ; polymorphism ; dispersion-corrected density-functional theory ; force-field methods

刊名：Acta Crystallographica Section B

出版年：2016

10.Crystal structure prediction of rigid molecules

作者：Dennis M. Elking ; Laszlo Fusti-Molnar and Anthony Nichols

关键词：crystal structure prediction ; force field ; multipole

刊名：Acta Crystallographica Section B

出版年：2016

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