Zobrazeno 1 - 10
of 18
pro vyhledávání: '"Lorna M. Stimson"'
Publikováno v:
Molecular Crystals and Liquid Crystals. 496:186-201
We discuss molecular dynamics simulations for several types of polymeric liquid crystals. Dendrimers with a variety of mesogenic attachments are studied in isotropic, nematic and smectic A solvents, with an emphasize on the coupling between molecular
Autor:
Mark R. Wilson, Lorna M. Stimson, Zak E. Hughes, Henk A. Slim, Jaroslav Ilnytskyi, Juho S. Lintuvuori
Publikováno v:
Computer Physics Communications. 178:724-731
The phase behaviour of three soft core spherocylinder models is investigated with a view to producing an effective potential for use in coarse-grained simulations of liquid crystal phases and polymers composed of rigid and flexible segments. Provided
Publikováno v:
University of Helsinki
Journal of Physical Chemistry B, 112(7), 1946-1952. American Chemical Society
Journal of Physical Chemistry B, 112(7), 1946-1952. American Chemical Society
The 3alpha-hydroxyl group is a characteristic structural element of all membrane sterol molecules, while the 3-ketone group is more typically found in steroid hormones. In this work, we investigate the effect of substituting the hydroxyl group in cho
Autor:
Pekka T. Männistö, Alex Bunker, Pawel Pomorski, Mikko Karttunen, Lorna M. Stimson, J.-F. St. Pierre, Tomasz Róg
Publikováno v:
SAR and QSAR in Environmental Research, 19(1-2), 179-189. Taylor and Francis Ltd.
Presented at CMTPI 2007: Computational Methods in Toxicology and Pharmacology Integrating Internet Resources (Moscow, Russia, September 1–5, 2007). Results from extensive 70 ns all-atom molecular dynamics simulations of catechol-O-methyltransferase
Publikováno v:
Liquid Crystals. 33:1167-1175
The choice of lateral and terminal substitution can have a major influence on the structure of a liquid crystalline supermolecule, which in turn can induce radically different phase behaviour. In this study we use molecular dynamics simulations to in
Autor:
Andrei S. Batsanov, Dmitry S. Yufit, Karl P. Roscoe, Todd B. Marder, Tolulope M. Fasina, Lorna M. Stimson, Jonathan C. Collings, Chaoyang Dai, Judith A. K. Howard, Zheng Yuan, Rhodri Ll. Thomas
Publikováno v:
CrystEngComm. 6:184-188
The crystal structures of several para-substituted ethynylbenzene derivatives; namely, 4-ethynylanisole (1), 4-ethynylmethylbenzoate (2), 4-ethynylbenzaldehyde (3), 4-ethynyl-2,3,5,6-tetrafluoroanisole (4), 4-ethynylthioanisole (5), and 4-ethynyltolu
Autor:
Demetri J. Photinos, Andreas F. Terzis, Lorna M. Stimson, Alexandros G. Vanakaras, Demetri K. Christopoulos
Publikováno v:
J. Mater. Chem.. 13:2756-2764
We use Monte Carlo algorithms to simulate, on the atomistic scale, the structure and rigidity of model linear dendronised polymers (LDPs) consisting of a poly(para-phenylene) backbone with laterally substituted Frechet type dendritic units. A coarse-
Autor:
Neil Feeder, Andrei S. Batsanov, Muna R. A. Al-Mandhary, Lorna M. Stimson, Anna Köhler, Mohammed K. Al-Suti, Kenneth Shankland, Paul R. Raithby, Karl P. Roscoe, J. Paul Attfield, E.A. Marseglia, William I. F. David, Chiu C. Tang, Muhammad S. Khan, Richard H. Friend, Todd B. Marder, Emilio Tedesco, Timothy C. Corcoran, Jonathan C. Collings, Yaqoub Al-Mahrooqi
Publikováno v:
New Journal of Chemistry. 27:140-149
A series of 1,4-diethynylbenzene (1) derivatives, H-C≡C-R-C≡C-H with R = C6H3NH2 (2), C6H3F (3), C6H2F2-2,5 (4), C6F4 (5), C6H2(OCH3)2-2,5 (6) and C6H2(OnC8H17) 2-2,5 (7) has been synthesised and their crystal structures determined by single crys
Autor:
Karl P. Roscoe, Edward G. Robins, Jonathan C. Collings, Stewart J. Clark, Andrei S. Batsanov, Judith A. K. Howard, Lorna M. Stimson, Todd B. Marder
Publikováno v:
New J. Chem.. 26:1740-1746
A series of 1∶1 complexes of hexafluorobenzene (HFB) with naphthalene, anthracene, phenanthrene, pyrene and triphenylene were prepared and their X-ray crystal structures determined at low temperatures. Each structure contains infinite mixed stacks
Autor:
Andrei S. Batsanov, Rhodri Ll. Thomas, Todd B. Marder, Karl P. Roscoe, Jonathan C. Collings, Judith A. K. Howard, Lorna M. Stimson
Publikováno v:
New Journal of Chemistry. 25:1410-1417
Molecular complexes of 1 : 1 stoichiometry of octafluoronaphthalene (OFN) with the polyaromatic hydrocarbons anthracene, phenanthrene, pyrene and triphenylene have been prepared, and their single-crystal X-ray structures determined at 120 K. All of t