Results 31 to 40 of about 36,786 (128)

Ab initio investigation of intermolecular interactions in solid benzene

, 2008
A computational strategy for the evaluation of the crystal lattice constants and cohesive energy of the weakly bound molecular solids is proposed. The strategy is based on the high level ab initio coupled-cluster determination of the pairwise additive ...
A. J. Stone, M. Rubeš, M. Schwoerer, O. Bludský, P. Soldán, W. I. F. David   +5 more
core   +1 more source

Topological carbon allotropes: paradigm shift for materials innovation

, 2019
Topology is a central concept of mathematics, which allows us to distinguish two isolated rings with linked ones. In material science, researchers discovered topologically different carbon allotropes in a form of a cage, a tube, and a sheet, which have ...
Saito, Shinichi, Tomita, Isao
core   +1 more source

Crystal structure of 5,7,12,14-tetrahydro-5,14:7,12-bis([1,2]benzeno)pentacene-6,13-dione

Acta Crystallographica Section E: Crystallographic Communications, 2016
The lattice of 5,7,12,14-tetrahydro-5,14:7,12-bis([1,2]benzeno)pentacene-6,13-dione, C34H20O2, at 173 K has triclinic (P-1) symmetry and crystallizes with four independent half-molecules in the asymmetric unit.
Mohammad Nozari, Jerry P. Jasinski, Manpreet Kaur, Anthony W. Addison, Ahmad Arabi Shamsabadi, Masoud Soroush   +5 more
doaj   +1 more source

Topological defects and shape of aromatic self-assembled vesicles [PDF]

, 2009
We show that the stacking of flat aromatic molecules on a curved surface results in topological defects. We consider, as an example, spherical vesicles, self-assembled from molecules with 5- and 6-thiophene cores.
Antonietti M., Bausch A. R., Bowick M. J., Elemans J. A. A. W., Fuhrhop J. H., Gielen J. C., Helfrich W., Henry N. F. M., Kamien R. D., Katsnelson M. I., Lubensky T. C., MacKintosh F. C., Manyuhina O. V., Nelson D. R., Scherlis D. A., Shklyarevskiy I. O., Tsuzuki S., Turner A. M., Vitelli V.   +18 more
core   +2 more sources

3-(9H-Carbazol-9-yl)-2H-chromen-2-one

Acta Crystallographica Section E, 2011
The title compound, C21H13NO2, was prepared as an example of a new synthesis of carbazoles from a cyclic dibenzo-iodolium salt via a twofold Pd-catalysed arylation of a primary amine.
Julien Letessier, Dieter Schollmeyer, Heiner Detert   +2 more
doaj   +1 more source

Towards Hybrid Density Functional Calculations of Molecular Crystals via Fragment-Based Methods

, 2018
We introduce and employ two QM:QM schemes (a quantum mechanical method embedded into another quantum mechanical method) and report their performance for the X23 set of molecular crystals.
Boese, A. Daniel, Dolgonos, Grygoriy A., Loboda, Oleksandr A.   +2 more
core   +1 more source

Bis(dimethylformamide)pentakis(μ-N,2-dioxidobenzene-1-carboximidato)tetrakis(1-methylimidazole)di-μ-propionato-pentamanganese(III)manganese(II)–dimethylformamide–methanol (1/0.24/1.36)

Acta Crystallographica Section E, 2013
The title compound [Mn6(C7H4NO3)5(C3H5O2)2(C4H6N2)4.17(C3H7NO)1.83]·0.24C3H7NO·1.36CH3OH or Mn(II)(C3H5O2)2[15-MCMn(III)N(shi)-5](Me—Im)4.17(DMF)1.83·0.24DMF·1.36MeOH (where MC is metallacrown, shi3− is salicylhydroximate,
Jacob C. Lutter, Jeff W. Kampf, Matthias Zeller, Curtis M. Zaleski   +3 more
doaj   +1 more source

Crystal structure and Hirshfeld surface analysis of methyl 4-[(E)-2-(5-bromo-2-methoxybenzylidene)hydrazinyl]-3-nitrobenzoate

Acta Crystallographica Section E: Crystallographic Communications, 2018
The title compound, C16H14BrN3O5, is a novel halogen (Br) substituted hydrazine derivative. The hydrazine derivatives were the group of compounds with the general structure, R1R2C=NNH2 (Uppal et al., 2011), with the central RC=NNH2 moiety bridging two ...
Tanvirbanu J. Malek, Sahaj A. Gandhi, Vijay Barot, Mukesh Patel, Urmila H. Patel   +4 more
doaj   +1 more source

Sexiphenyl on Cu(100): nc-AFM tip functionalization and identification

, 2018
The contrast obtained in scanning tunneling microscopy (STM) and atomic force microscopy (AFM) images is determined by the tip termination and symmetry.
Diebold, Ulrike, Schmid, Michael, Setvin, Martin, Wagner, Margareta   +3 more
core   +1 more source

Versatile van der Waals Density Functional Based on a Meta-Generalized Gradient Approximation

Physical Review X, 2016
A “best-of-both-worlds” van der Waals (vdW) density functional is constructed, seamlessly supplementing the strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation for short- and intermediate-range interactions with ...
Haowei Peng, Zeng-Hui Yang, John P. Perdew, Jianwei Sun   +3 more
doaj   +1 more source