about
Investigating the latent polymorphism of maleic acidModelling temperature-dependent properties of polymorphic organic molecular crystals.Reticular synthesis of porous molecular 1D nanotubes and 3D networks.Report on the sixth blind test of organic crystal structure prediction methods.Significant progress in predicting the crystal structures of small organic molecules--a report on the fourth blind test.Towards crystal structure prediction of complex organic compounds--a report on the fifth blind test.Convergence Properties of Crystal Structure Prediction by Quasi-Random SamplingComputationally-Guided Synthetic Control over Pore Size in Isostructural Porous Organic CagesApplication of computational methods to the design and characterisation of porous molecular materials.Benchmark fragment-based (1)H, (13)C, (15)N and (17)O chemical shift predictions in molecular crystals.Structure prediction, disorder and dynamics in a DMSO solvate of carbamazepine.In silico design of supramolecules from their precursors: odd-even effects in cage-forming reactionsFunctional materials discovery using energy-structure-function maps.An optimized intermolecular force field for hydrogen-bonded organic molecular crystals using atomic multipole electrostaticsRationalization of the Color Properties of Fluorescein in the Solid State: A Combined Computational and Experimental Study.Pharmaceutical polymorph control in a drug-mimetic supramolecular gel.Predicting inclusion behaviour and framework structures in organic crystals.A study into the effect of subtle structural details and disorder on the terahertz spectrum of crystalline benzoic acid.Interaction of charge carriers with lattice vibrations in oligoacene crystals from naphthalene to pentacene.Experimental and predicted crystal structures of Pigment Red 168 and other dihalogenated anthanthrones.Predicting stoichiometry and structure of solvates.Powder crystallography by combined crystal structure prediction and high-resolution 1H solid-state NMR spectroscopy.Pseudoracemic amino acid complexes: blind predictions for flexible two-component crystals.Polymorph identification and crystal structure determination by a combined crystal structure prediction and transmission electron microscopy approach.A nonempirical anisotropic atom-atom model potential for chlorobenzene crystals.Determination of the crystal structure of a new polymorph of theophylline.Towards prediction of stoichiometry in crystalline multicomponent complexes.Modeling the interplay of inter- and intramolecular hydrogen bonding in conformational polymorphs.Structural diversity in imidazolidinone organocatalysts: a synchrotron and computational study.Understanding the influence of polymorphism on phonon spectra: lattice dynamics calculations and terahertz spectroscopy of carbamazepine.Powder crystallography of pharmaceutical materials by combined crystal structure prediction and solid-state 1H NMR spectroscopy.Clathrate Structure Determination by Combining Crystal Structure Prediction with Computational and Experimental 129 Xe NMR Spectroscopy.A cocrystal strategy to tune the luminescent properties of stilbene-type organic solid-state materials.Evaluating the Energetic Driving Force for Cocrystal Formation.Resorcinol Crystallization from the Melt: A New Ambient Phase and New "Riddles".Terahertz time-domain spectroscopy and the quantitative monitoring of mechanochemical cocrystal formation.Predicting intrinsic aqueous solubility by a thermodynamic cycle.A third blind test of crystal structure prediction.Substituent interference on supramolecular assembly in urea gelators: synthesis, structure prediction and NMR.Modelling of crystal structure of cis-1,2,3,6 and 3,4,5,6-tetrahydrophthalic anhydrides using lattice energy calculations.
P50
Q28286724-47A0A271-019C-4014-BED1-BFC02F482CFFQ30357005-FD5E50F4-C2C3-414B-972E-4ABA365A5FBFQ31150212-0972B862-F2D1-4B4D-9E14-5F03C64CA79FQ34536112-E93A12C5-7A14-4774-AD98-13CDA797E459Q34965741-CF9FBFCE-AFC7-48C3-A826-E4ECFD7B2693Q35567518-28A1222A-A578-4933-9D2D-EA391AE5FB62Q38364885-96943400-0800-4C2E-894A-5D6D1D29D0DFQ38641870-6876A2AF-49DB-4DA6-B062-E7C7533A03F4Q39282398-6E53906D-7DB2-4954-99C6-6677B8564444Q39587811-1CA18CFD-EB80-4E48-A59B-CE545DE69768Q39739620-F87A41C2-D2FA-480F-8B3A-B3D21758D647Q41455343-943B705C-3720-4D8E-B6BB-B4D3277AA43CQ41701506-30D162B4-3A89-4F9F-874F-487157DB0D6BQ42149662-AE5A8A08-4CA5-411F-895F-9FB69CC6D559Q42230470-5BAFB684-92D6-46B1-A7B6-2A18B01BEFA7Q42322036-5DAC6BF7-F390-4791-A86E-46C9DEA0595DQ42638033-1C79F688-C442-43ED-BEB3-33928B53CEB5Q42742855-6F0D2D71-AB88-430A-95D3-DEB38D14DF00Q42877471-DF4E3CA8-2E1B-4838-B4DB-2598219057E0Q42907307-E76FD1B7-1F58-4ACD-B3DD-E345F1EA7B90Q43126955-0195EF99-5AD6-4156-B3F9-BCB618EBBD18Q43171840-55CC3E3E-376C-484E-84D0-A305D9C4AD08Q43534069-288FFA72-D0E4-4444-9339-BF1107A6953DQ44508445-29D642E0-159C-4AA9-B93E-8365EAB71B6BQ44704287-F922F14E-27AC-4691-BE8A-F239931AD9DAQ46255598-0E785D00-6EF4-465A-B1A9-D21A3C3C216DQ46408271-929FF2B5-C0D3-4C1F-B862-7354F3966FFBQ46501986-FED0B621-9217-4F2F-9F50-F59BB0C3A8B8Q46793798-233A9E0F-AB6C-4A19-B09E-E017ABAB47B9Q46938720-104111CD-F866-4346-8A32-B31232998EF8Q48025876-7EB083A2-6013-425A-BBD4-F5E25051A047Q48325572-3DFC4001-98F8-4EA7-A2C5-4FB87A65C319Q50266835-187D6A72-4F14-4B2D-B509-446081962975Q50281310-280CA49E-F2AF-47C9-8CBE-BCEDB773B64FQ50690152-0382963C-BB2B-472F-AA97-2336AB12FA0CQ51061305-2A511221-BAEA-488A-9C37-DBE552DBAF2FQ51622663-904290B9-2C82-4E7D-8E35-0F12ABF6A248Q51963705-EFDBADED-AE7E-4BF1-B054-B1E6FEC33464Q52669857-A0A0CC8E-AB26-457C-A0DA-AC7FD34CD637Q53600198-2D658946-6F2A-4C13-95C0-9161C2356A02
P50
description
hulumtues
@sq
researcher
@en
wetenschapper
@nl
հետազոտող
@hy
name
Graeme M Day
@ast
Graeme M Day
@en
Graeme M Day
@es
Graeme M Day
@nl
Graeme M Day
@sl
type
label
Graeme M Day
@ast
Graeme M Day
@en
Graeme M Day
@es
Graeme M Day
@nl
Graeme M Day
@sl
prefLabel
Graeme M Day
@ast
Graeme M Day
@en
Graeme M Day
@es
Graeme M Day
@nl
Graeme M Day
@sl
P106
P21
P31
P496
0000-0001-8396-2771