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A combined first principles computational and solid-state NMR study of a molecular crystal: flurbiprofen
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Outgoing claims: the papers this work cites, builds on, or argues with.
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C HEMICAL S HIFTS IN A MINO A CIDS , P EPTIDES , AND P ROTEINS : From Quantum Chemistry to Drug Design
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inferred← citeshttps://doi.org/10.1039/c5sc03810copenalex-snapshot
Structure elucidation of a complex CO 2 -based organic framework material by NMR crystallography
inferred← citeshttps://doi.org/10.1039/c5tb00058kopenalex-snapshot
Silica capsules enclosing P123 triblock copolymer micelles for flurbiprofen storage and release
inferred← citeshttps://doi.org/10.1039/c6cc02542kopenalex-snapshot
Combining solid-state NMR spectroscopy with first-principles calculations – a guide to NMR crystallography
inferred← citeshttps://doi.org/10.1039/c6cp01831aopenalex-snapshot
Benchmark fragment-based 1 H, 13 C, 15 N and 17 O chemical shift predictions in molecular crystals
inferred← citeshttps://doi.org/10.1039/c7ob01019bopenalex-snapshot
Refinement of labile hydrogen positions based on DFT calculations of 1 H NMR chemical shifts: comparison with X-ray and neutron diffraction methods
inferred← citeshttps://doi.org/10.1039/c8cp05183fopenalex-snapshot
14 N NQR spectroscopy reveals the proton position in N–H⋯N bonds: a case study with proton sponges
inferred← citeshttps://doi.org/10.1039/c9ce00633hopenalex-snapshot
An XRD and NMR crystallographic investigation of the structure of 2,6-lutidinium hydrogen fumarate
inferred← citeshttps://doi.org/10.1039/d0ra10609gopenalex-snapshot
Accurate location of hydrogen atoms in hydrogen bonds of tizoxanide from the combination of experimental and theoretical models
inferred← citeshttps://doi.org/10.1039/d4fd00088aopenalex-snapshot
Organic NMR crystallography: enabling progress for applications to pharmaceuticals and plant cell walls
inferred← citeshttps://doi.org/10.1039/d4fd00151fopenalex-snapshot
Spiers Memorial Lecture: NMR crystallography
inferred← citeshttps://doi.org/10.1039/d5cp04690dopenalex-snapshot
The accuracy of carbon-13 NMR magnetic-shielding tensors calculated using periodic DFT: a case study on the distinction of crystalline serine phases
inferred← citeshttps://doi.org/10.1063/1.3081630openalex-snapshot
Calculation of NMR chemical shifts in organic solids: Accounting for motional effects
inferred← citeshttps://doi.org/10.1063/1.3474573openalex-snapshot
Dynamical effects in ab initio NMR calculations: Classical force fields fitted to quantum forces
inferred← citeshttps://doi.org/10.1063/1.4948965openalex-snapshot
Improving the sensitivity of J coupling measurements in solids with application to disordered materials
inferred← citeshttps://doi.org/10.1063/1.5038547openalex-snapshot
Perspective: Current advances in solid-state NMR spectroscopy
inferred← citeshttps://doi.org/10.1063/5.0039115openalex-snapshot
Automated fragmentation quantum mechanical calculation of 13C and 1H chemical shifts in molecular crystals
inferred← citeshttps://doi.org/10.1070/rc2012v081n02abeh004213openalex-snapshot
Structural studies of crystals of organic and organoelement compounds using modern quantum chemical calculations within the framework of the density functional theory
inferred← citeshttps://doi.org/10.1080/05704920801944338openalex-snapshot
Solid‐State NMR Studies of Pharmaceutical Systems
inferred← citeshttps://doi.org/10.1103/physrevb.76.035102openalex-snapshot
Density functional theory investigation of 3d transition metal NMR shielding tensors in diamagnetic systems using the gauge-including projector augmented-wave method
inferred← citeshttps://doi.org/10.1107/s1600576725001360openalex-snapshot
Rietveld refinement and NMR crystallographic investigations of multicomponent crystals containing alkali metal chlorides and urea
inferred← citeshttps://doi.org/10.1107/s2053229617000869openalex-snapshot
A13C solid-state NMR investigation of four cocrystals of caffeine and theophylline
inferred← citeshttps://doi.org/10.1146/annurev-anchem-061417-125852openalex-snapshot
Recent Advances in Solid-State Nuclear Magnetic Resonance Spectroscopy
inferred← citeshttps://doi.org/10.1211/jpp.59.2.0009openalex-snapshot
Applications of solid-state NMR to pharmaceutical polymorphism and related matters
inferred← citeshttps://doi.org/10.3390/ma15093347openalex-snapshot
GIPAW Pseudopotentials of d Elements for Solid-State NMR
inferred← citeshttps://doi.org/10.3390/molecules22030415openalex-snapshot
Hydrogen Atomic Positions of O–H···O Hydrogen Bonds in Solution and in the Solid State: The Synergy of Quantum Chemical Calculations with 1H-NMR Chemical Shifts and X-ray Diffraction Methods
inferred← citeshttps://doi.org/10.3390/molecules22040552openalex-snapshot
NMR and IR Investigations of Strong Intramolecular Hydrogen Bonds
inferred← citeshttps://doi.org/10.82444/warw.33821476openalex-snapshot
Characterisation of organic solids using solid-state NMR spectroscopy
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