Refining crystal structures with experimental 13C NMR shift tensors and lattice-including electronic structure methods

Solid-State NMR Crystallography through Paramagnetic Restraints

(2012) Claudio Luchinat et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Towards crystal structure prediction of complex organic compounds – a report on the fifth blind test

(2011) David A. Bardwell et al.   ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE

A Combined Solid-State NMR and Synchrotron X-ray Diffraction Powder Study on the Structure of the Antioxidant (+)-Catechin 4.5-hydrate.

(2010) James K. Harper et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Comparing quantum-chemical calculation methods for structural investigation of zeolite crystal structures by solid-state NMR spectroscopy

(2010) Darren H. Brouwer et al.   MAGNETIC RESONANCE IN CHEMISTRY

Significant progress in predicting the crystal structures of small organic molecules – a report on the fourth blind test

(2009) Graeme M. Day et al.   ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE

Crystal structure determination of the elusive paracetamol Form III

(2009) Marc-Antoine Perrin et al.   CHEMICAL COMMUNICATIONS

Competing Intermolecular Interactions in the High-Temperature Solid Phases of Even Saturated Carboxylic Acids (C10H19O2H to C20H39O2H)

(2009) Evelyn Moreno-Calvo et al.   CHEMISTRY-A EUROPEAN JOURNAL

Implementation and use of robust refinement in powder diffraction in the presence of impurities

(2009) Kevin H. Stone et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Calculation of NMR chemical shifts in organic solids: Accounting for motional effects

(2009) Jean-Nicolas Dumez et al.   JOURNAL OF CHEMICAL PHYSICS

Intermolecular shielding contributions studied by modeling the C13 chemical-shift tensors of organic single crystals with plane waves

(2009) Jessica C. Johnston et al.   JOURNAL OF CHEMICAL PHYSICS

Powder NMR crystallography of thymol

(2009) Elodie Salager et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Structure and NMR assignment in AlPO4-15: A combined study by diffraction, MAS NMR and first-principles calculations

(2009) Peter J. Byrne et al.   SOLID STATE SCIENCES

Guest Loading and Multiple Phases in Single Crystals of the van der Waals Hostp-tert-Butylcalix[4]arene

(2008) Darren H. Brouwer et al.   CRYSTAL GROWTH & DESIGN

A structure refinement strategy for NMR crystallography: An improved crystal structure of silica-ZSM-12 zeolite from 29Si chemical shift tensors

(2008) Darren H. Brouwer   JOURNAL OF MAGNETIC RESONANCE

NMR Crystallography of Zeolites: Refinement of an NMR-Solved Crystal Structure Using ab Initio Calculations of29Si Chemical Shift Tensors

(2008) Darren H. Brouwer   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Structure and NMR assignment in calcined and as-synthesized forms of AlPO-14: a combined study by first-principles calculations and high-resolution 27Al–31P MAS NMR correlation

(2008) Sharon E. Ashbrook et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS