Zobrazeno 1 - 10
of 43
pro vyhledávání: '"Damien J. Carter"'
Autor:
Xiaoyan Cui, Paolo Raiteri, Damien J. Carter, Julian D. Gale, Bart Kahr, Andrew L. Rohl, Alexander G. Shtukenberg, Chao Li, Isabel A. Olson
Publikováno v:
The Journal of Physical Chemistry C. 122:25085-25091
Well-formed crystals are polyhedral with flat facets and sharp edges. Nevertheless, a remarkable number of molecular crystals can bend and twist during growth. Many others can be distorted by applying external forces or creating heterogeneities by te
Autor:
Mauro Mocerino, Damien J. Carter, Anthony D. Lucey, David F. Treagust, Jianye Wei, Marjan Zadnik, Euan Lindsay
Publikováno v:
Chemistry Education Research and Practice. 19:1186-1198
Laboratories play a crucial role in the undergraduate science curriculum and the effectiveness of learning in laboratories is influenced by learners’ interactions with other students, the instructors, and the equipment used. In this study, a pre-la
Autor:
Andrew L. Rohl, Jamila G. Vaughan, Paolo Raiteri, Brian W. Skelton, Mauro Mocerino, Mark I. Ogden, Rhian Gielink, K.R. Barnard, Damien J. Carter
Publikováno v:
CrystEngComm. 19:2207-2215
A new tool has been developed to help elucidate the differences in packing between different polymorphs, especially when the differences of interest are small. The technique builds upon the Hirshfeld fingerprint plot pioneered by Spackman and co-work
Autor:
Brian W. Skelton, Mark I. Ogden, Peter V. Simpson, Damien J. Carter, David Brown, Andrew L. Rohl, Jamila G. Vaughan
Publikováno v:
Dalton Transactions. 45:1484-1495
Dinuclear silver, di- and tetra-nuclear gold, and mononuclear palladium complexes with chelating C,N,C diethylaminotriazinyl-bridged bis(NHC) pincer ligands were prepared and characterised. The silver and gold complexes exist in a twisted, helical co
Autor:
Andrew L. Rohl, Damien J. Carter
Publikováno v:
Journal of Computational Chemistry. 35:2263-2271
We investigate the performance of several van der Waals (vdW) functionals at calculating the interactions between benzene and the copper (111) surface, using the local orbital approach in the SIESTA code. We demonstrate the importance of using surfac
Autor:
Damien J. Carter, Vijay Bhatia, Michael B. Cortie, Catherine S. Kealley, Gordon J. Thorogood, Maxim Avdeev, M.M. Elcombe
Publikováno v:
Acta Materialia. 79:234-240
The β-phase of Au7Cu5Al4 undergoes a reversible shape-memory phase transformation for which several conflicting martensite phases have been reported. Here we show the significance of the cooling temperature used to obtain the martensite. If Au7Cu5Al
Autor:
Elia Schneider, Johannes Hoja, Alexandre Tkatchenko, Bart Kahr, Boaz Pokroy, Leslie Vogt, Qiang Zhu, Artem R. Oganov, Hongxing Song, Damien J. Carter, Andrew L. Rohl, Mark E. Tuckerman, Alexander G. Shtukenberg, Iryna Polishchuk
Publikováno v:
Chemical Science
'Chemical Science ', vol: 8, pages: 4926-4940 (2017)
'Chemical Science ', vol: 8, pages: 4926-4940 (2017)
Coumarin, a simple, commodity chemical isolated from beans in 1820, has, to date, only yielded one solid state structure. Here, we report a rich polymorphism of coumarin grown from the melt. Four new metastable forms were identified and their crystal
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::beaed299d12061696882fd0c4b1680b6
https://hdl.handle.net/11858/00-001M-0000-002D-A21E-C11858/00-001M-0000-002D-521E-7
https://hdl.handle.net/11858/00-001M-0000-002D-A21E-C11858/00-001M-0000-002D-521E-7
Autor:
Damien J. Carter, Nigel A. Marks, Ricardo L. Mancera, Blas P. Uberuaga, Christopher R. Stanek, Michel Sassi
Publikováno v:
The Journal of Physical Chemistry B. 118:10430-10435
Recent ab initio molecular dynamics simulations have shown that radioactive carbon does not normally fragment DNA bases when it decays. Motivated by this finding, density functional theory and Bader analysis have been used to quantify the effect of C
Autor:
Damien J. Carter, Andrew L. Rohl
Publikováno v:
Journal of Chemical Theory and Computation. 10:3423-3437
The development of new functionals and methods to accurately describe van der Waals forces in density functional theory (DFT) has become popular in recent years, with the vast majority of studies assessing the accuracy of the energetics of collection
Autor:
Damien J. Carter, Andrew L. Rohl, Shane Nichols, Michael D. Ward, Chunhua Hu, Paolo Raiteri, Wenchang Xiao, Bart Kahr
Publikováno v:
Crystal Growth & Design. 14:4166-4176
The azo dye, sunset yellow, is a prototypical, chromonic liquid crystal in which assembly in aqueous solution at high volume fraction leads to lyotropic mesophases with a “package of properties distinct in almost every aspect” (Lydon, J. Curr. Op