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Vibrational spectroscopic study of fluticasone propionate.Report on the sixth blind test of organic crystal structure prediction methods.A major advance in crystal structure prediction.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.A mechanophysical phase transition provides a dramatic example of colour polymorphism: the tribochromism of a substituted tri(methylene)tetrahydrofuran-2-one.PDielec: The calculation of infrared and terahertz absorption for powdered crystals.Crystal structure prediction and isostructurality of three small molecules.An experimental and computational study on the epimeric contribution to the infrared spectrum of budesonide.Computational and vibrational spectroscopic studies of ipratropium bromide.Vibrational spectroscopic study of salbutamol hemisulphate.Calculation and measurement of terahertz active normal modes in crystalline PETN.Evaluation and optimization of a force field for crystalline forms of mannitol and sorbitol.A combined modelling and experimental study of the surface energetics of alpha-lactose monohydrate.Revisiting the blind tests in crystal structure prediction: accurate energy ranking of molecular crystals.Effect of molecular size and particle shape on the terahertz absorption of a homologous series of tetraalkylammonium salts.Vibrational spectroscopic study of terbutaline hemisulphate.Modeling the interplay of inter- and intramolecular hydrogen bonding in conformational polymorphs.Cooperative mechanisms of fast-ion conduction in gallium-based oxides with tetrahedral moieties.Empirical van der Waals corrections to solid-state density functional theory: Iodine and phosphorous containing molecular crystals.Progress in crystal structure prediction.Understanding the influence of morphology on the terahertz spectra of a powdered ionic crystalline systemBroadband terahertz time-domain and Raman spectroscopy of explosivesCalculation of terahertz active normal modes in organic crystalsThe GAMESS-UK electronic structure package: algorithms, developments and applicationsQUASI: A general purpose implementation of the QM/MM approach and its application to problems in catalysisPredicting spontaneous racemate resolution using recent developments in crystal structure predictionCalculating the complex permittivity of powdered crystalline material at infrared and terahertz frequenciesCoformer Replacement as an Indicator for Thermodynamic Instability of Cocrystals: Competitive Transformation of Caffeine:Dicarboxylic AcidCo‐crystallization with Nicotinamide in Two Conformations Lowers Energy but Expands Volume“In-Silico Seeding”: Isostructurality and Pseudoisostructurality in a Family of Aspirin DerivativesCrystal Structure Prediction of a Flexible Molecule of Pharmaceutical Interest with Unusual Polymorphic BehaviorMechanism for Polymorphic Transformation of Artemisinin during High Temperature ExtrusionPolymorphic transformation of artemisinin by high temperature extrusionSpherical Crystallization of Carbamazepine/Saccharin Co-Crystals: Selective Agglomeration and Purification through Surface InteractionsTowards ab initio screening of co-crystal formation through lattice energy calculations and crystal structure prediction of nicotinamide, isonicotinamide, picolinamide and paracetamol multi-component crystalsExperimental and theoretical investigations of the polymorphism of 5-chloroacetoxybenzoic acid (5-chloroaspirin)Symmetry Breaking: Polymorphic Form Selection by Enantiomers of the Melatonin Agonist and Its Missing PolymorphSynthesis, Prediction, and Determination of Crystal Structures of (R/S)- and (S)-1,6-Dinitro-3,8-dioxa-1,6-diazaspiro[4.4]nonane-2,7-dioneMolecule VI, a Benchmark Crystal-Structure-Prediction Sulfonimide: Are Its Polymorphs Predictable?
P50
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P50
description
hulumtues
@sq
researcher
@en
wetenschapper
@nl
հետազոտող
@hy
name
John Kendrick
@ast
John Kendrick
@en
John Kendrick
@es
John Kendrick
@nl
John Kendrick
@sl
type
label
John Kendrick
@ast
John Kendrick
@en
John Kendrick
@es
John Kendrick
@nl
John Kendrick
@sl
prefLabel
John Kendrick
@ast
John Kendrick
@en
John Kendrick
@es
John Kendrick
@nl
John Kendrick
@sl
P1053
G-8985-2013
P106
P1153
16028686900
P21
P31
P3829
P496
0000-0002-9973-237X