Related references
Note: Only part of the references are listed.Diversity of the Hydrogen Bond Network and Its Impact on NMR Parameters of Amylose B Polymorph: A Study Using Molecular Dynamics and DFT Calculations Within Periodic Boundary Conditions
Adrien Schahl et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2021)
Solid-state NMR spectroscopy
Bernd Reif et al.
NATURE REVIEWS METHODS PRIMERS (2021)
Supramolecular Modulation of Hybrid Perovskite Solar Cells via Bifunctional Halogen Bonding Revealed by Two-Dimensional 19F Solid-State NMR Spectroscopy
Marco A. Ruiz-Preciado et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2020)
DFTB plus , a software package for efficient approximate density functional theory based atomistic simulations
B. Hourahine et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Understanding Molecular Interactions in Rafoxanide-Povidone Amorphous Solid Dispersions from Ultrafast Magic Angle Spinning NMR
Mingyue Li et al.
MOLECULAR PHARMACEUTICS (2020)
Amorphous solid dispersions of enzalutamide and novel polysaccharide derivatives: investigation of relationships between polymer structure and performance
Venecia R. Wilson et al.
SCIENTIFIC REPORTS (2020)
Insights into the Dissolution Mechanism of Ritonavir-Copovidone Amorphous Solid Dispersions: Importance of Congruent Release for Enhanced Performance
Anura S. Indulkar et al.
MOLECULAR PHARMACEUTICS (2019)
A Bayesian approach to NMR crystal structure determination
Edgar A. Engel et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2019)
Chemical shifts in molecular solids by machine learning
Federico M. Paruzzo et al.
NATURE COMMUNICATIONS (2018)
Elucidating the Crystal Structure of DL-Arginine by Combined Powder X-ray Diffraction Data Analysis and Periodic DFT-D Calculations
Colan E. Hughes et al.
CRYSTAL GROWTH & DESIGN (2018)
Empirical Self-Consistent Correction for the Description of Hydrogen Bonds in DFTB3
Jan Rezac
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
Macroscopic Structural Compositions of π-Conjugated Polymers: Combined Insights from Solid-State NMR and Molecular Dynamics Simulations
Anton Melnyk et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2017)
Positional Variance in NMR Crystallography
Albert Hofstetter et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2017)
Amorphous Pharmaceutical Solids Preface
Marc Descamps
ADVANCED DRUG DELIVERY REVIEWS (2016)
19F NMR Spectroscopy as a Highly Sensitive Method for the Direct Monitoring of Confined Crystallization within Nanoporous Materials
Karol P. Nartowski et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2016)
Combining solid-state NMR spectroscopy with first-principles calculations - a guide to NMR crystallography
Sharon E. Ashbrook et al.
CHEMICAL COMMUNICATIONS (2016)
Enhanced NMR Discrimination of Pharmaceutically Relevant Molecular Crystal Forms through Fragment-Based Ab lnitio Chemical Shift Predictions
Joshua D. Hartman et al.
CRYSTAL GROWTH & DESIGN (2016)
Benchmark fragment-based 1H, 13C, 15N and 17O chemical shift predictions in molecular crystals
Joshua D. Hartman et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)
The Cambridge Structural Database
Colin R. Groom et al.
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS (2016)
Fragment-based 13C nuclear magnetic resonance chemical shift predictions in molecular crystals: An alternative to planewave methods
Joshua D. Hartman et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Hydrogen Bonding Interactions in Amorphous Indomethacin and Its Amorphous Solid Dispersions with Poly(vinylpyrrolidone) and Poly(vinylpyrrolidone-co-vinyl acetate) Studied Using 13C Solid-State NMR
Xiaoda Yuan et al.
MOLECULAR PHARMACEUTICS (2015)
Production of amorphous nanoparticles by supersonic spray-drying with a microfluidic nebulator
Esther Amstad et al.
SCIENCE (2015)
Fragment-Based Electronic Structure Approach for Computing Nuclear Magnetic Resonance Chemical Shifts in Molecular Crystals
Joshua D. Hartman et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
Dynamic Nuclear Polarization Enhanced NMR Spectroscopy for Pharmaceutical Formulations
Aaron J. Rossini et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2014)
Parametrization and Benchmark of DFTB3 for Organic Molecules
Michael Gaus et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Molecular dynamics simulation of amorphous indomethacinpoly(vinylpyrrolidone) glasses: Solubility and hydrogen bonding interactions
Tian-Xiang Xiang et al.
JOURNAL OF PHARMACEUTICAL SCIENCES (2013)
De Novo Determination of the Crystal Structure of a Large Drug Molecule by Crystal Structure Prediction-Based Powder NMR Crystallography
Maria Baias et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2013)
Molecular Dynamics Simulation of Amorphous Indomethacin
Tian-Xiang Xiang et al.
MOLECULAR PHARMACEUTICS (2013)
Powder crystallography of pharmaceutical materials by combined crystal structure prediction and solid-state 1H NMR spectroscopy
Maria Baias et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2013)
Applications of high-resolution 1H solid-state NMR
Steven P. Brown
SOLID STATE NUCLEAR MAGNETIC RESONANCE (2012)
DFTB3: Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method (SCC-DFTB)
Michael Gaus et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
The PAW/GIPAW approach for computing NMR parameters: A new dimension added to NMR study of solids
Thibault Charpentier
SOLID STATE NUCLEAR MAGNETIC RESONANCE (2011)
DFTB+, a sparse matrix-based implementation of the DFTB method
B. Aradi et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
Advanced solid-state NMR methods for the elucidation of structure and dynamics of molecular, macromolecular, and supramolecular systems
SP Brown et al.
CHEMICAL REVIEWS (2001)
All-electron magnetic response with pseudopotentials: NMR chemical shifts
CJ Pickard et al.
PHYSICAL REVIEW B (2001)