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UnknownCrystal structure from X-ray powder diffraction data, DFT-D calculation, Hirshfeld surface analysis, and energy frameworks of (RS)-trichlorme-thia-zide.
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S-EPMC8819433 | biostudies-literature
UnknownStructure of Pigment Yellow 181 dimethylsulfoxide N-methyl-2-pyrrolidone (1:1:1) solvate from XRPD + DFT-D.
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S-EPMC4316649 | biostudies-literature
UnknownValidation of molecular crystal structures from powder diffraction data with dispersion-corrected density functional theory (DFT-D).
Not available
S-EPMC4468513 | biostudies-literature
UnknownValidation of experimental molecular crystal structures with dispersion-corrected density functional theory calculations.
Not available
S-EPMC2940256 | biostudies-literature
UnknownThe application of tailor-made force fields and molecular dynamics for NMR crystallography: a case study of free base cocaine.
Not available
S-EPMC5330528 | biostudies-literature
UnknownCrystallographic and Dynamic Aspects of Solid-State NMR Calibration Compounds: Towards ab Initio NMR Crystallography.
Not available
S-EPMC5096255 | biostudies-literature
UnknownOn the correlation between hydrogen bonding and melting points in the inositols.
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S-EPMC4104965 | biostudies-literature
UnknownDistinguishing tautomerism in the crystal structure of (Z)-N-(5-ethyl-2,3-dihydro-1,3,4-thiadiazol-2-ylidene)-4-methylbenzenesulfonamide using DFT-D calculations and (13)C solid-state NMR.
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S-EPMC4174016 | biostudies-literature
UnknownHydrogen bonding patterns and C-H...π interactions in the structure of the antiparkinsonian drug (R)-rasagiline mesylate determined using laboratory and synchrotron X-ray powder diffraction data.
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S-EPMC10833353 | biostudies-literature
UnknownA jumping crystal predicted with molecular dynamics and analysed with TLS refinement against powder diffraction data.
Not available
S-EPMC6327187 | biostudies-literature
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