Ab initio random structure searching of organic molecular solids: assessment and validation against experimental data

Explorations in the Dynamics of Crystalline Solids and the Evolution of Crystal Formation Processes

(2017) Kenneth D. M. Harris   ISRAEL JOURNAL OF CHEMISTRY

Determination of a complex crystal structure in the absence of single crystals: analysis of powder X-ray diffraction data, guided by solid-state NMR and periodic DFT calculations, reveals a new 2′-deoxyguanosine structural motif

(2017) Colan E. Hughes et al.   Chemical Science

Can computed crystal energy landscapes help understand pharmaceutical solids?

(2016) Sarah L. Price et al.   CHEMICAL COMMUNICATIONS

Combining solid-state NMR spectroscopy with first-principles calculations – a guide to NMR crystallography

(2016) Sharon E. Ashbrook et al.   CHEMICAL COMMUNICATIONS

Modeling Polymorphic Molecular Crystals with Electronic Structure Theory

(2016) Gregory J. O. Beran   CHEMICAL REVIEWS

Ab Initio Study of Phosphorus Anodes for Lithium- and Sodium-Ion Batteries

(2016) Martin Mayo et al.   CHEMISTRY OF MATERIALS

Hunting for hydrogen: random structure searching and prediction of NMR parameters of hydrous wadsleyite

(2016) Robert F. Moran et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Benchmark fragment-based 1H, 13C, 15N and 17O chemical shift predictions in molecular crystals

(2016) Joshua D. Hartman et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Reproducibility in density functional theory calculations of solids

(2016) K. Lejaeghere et al.   SCIENCE

Visualization and processing of computed solid-state NMR parameters: MagresView and MagresPython

(2016) Simone Sturniolo et al.   SOLID STATE NUCLEAR MAGNETIC RESONANCE

Report on the sixth blind test of organic crystal structure prediction methods

(2016) Anthony M. Reilly et al.   Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials

Quantitative Structural Constraints for Organic Powders at Natural Isotopic Abundance Using Dynamic Nuclear Polarization Solid-State NMR Spectroscopy

(2015) Giulia Mollica et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Facts and fictions about polymorphism

(2015) Aurora J. Cruz-Cabeza et al.   CHEMICAL SOCIETY REVIEWS

Static and lattice vibrational energy differences between polymorphs

(2015) Jonas Nyman et al.   CRYSTENGCOMM

A New Tool for NMR Crystallography: Complete 13C/15N Assignment of Organic Molecules at Natural Isotopic Abundance Using DNP-Enhanced Solid-State NMR

(2015) Katharina Märker et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Prediction of 10-fold coordinated TiO2and SiO2structures at multimegabar pressures

(2015) Matthew J. Lyle et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Combined crystal structure prediction and high-pressure crystallization in rational pharmaceutical polymorph screening

(2015) M. A. Neumann et al.   Nature Communications

“CLASSIC NMR”: An In-Situ NMR Strategy for Mapping the Time-Evolution of Crystallization Processes by Combined Liquid-State and Solid-State Measurements

(2014) Colan E. Hughes et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Ab Initio Structure Search and in Situ 7Li NMR Studies of Discharge Products in the Li–S Battery System

(2014) Kimberly A. See et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Piling on the pressure

(2014) Chris J. Pickard et al.   NATURE

Thermodynamically stable lithium silicides and germanides from density functional theory calculations

(2014) Andrew J. Morris et al.   PHYSICAL REVIEW B

Mechanochemical preparation of co-crystals

(2013) Dario Braga et al.   CHEMICAL SOCIETY REVIEWS

Predicting crystal structures of organic compounds

(2013) Sarah L. Price   CHEMICAL SOCIETY REVIEWS

Exploiting the Synergy of Powder X-ray Diffraction and Solid-State NMR Spectroscopy in Structure Determination of Organic Molecular Solids

(2013) Dmytro V. Dudenko et al.   Journal of Physical Chemistry C

Powder crystallography of pharmaceutical materials by combined crystal structure prediction and solid-state 1H NMR spectroscopy

(2013) Maria Baias et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

First-Principles Calculation of NMR Parameters Using the Gauge Including Projector Augmented Wave Method: A Chemist’s Point of View

(2012) Christian Bonhomme et al.   CHEMICAL REVIEWS

Discovery of a New System Exhibiting Abundant Polymorphism: m-Aminobenzoic Acid

(2012) P. Andrew Williams et al.   CRYSTAL GROWTH & DESIGN

Dynamic Nuclear Polarization NMR Spectroscopy of Microcrystalline Solids

(2012) Aaron J. Rossini 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

Progress in Crystal Structure Prediction

(2011) John Kendrick et al.   CHEMISTRY-A EUROPEAN JOURNAL

Probing Intermolecular Crystal Packing in γ-Indomethacin by High-Resolution1H Solid-State NMR Spectroscopy

(2011) Jonathan P. Bradley et al.   CRYSTAL GROWTH & DESIGN

Crystal-structure prediction of pyridine with four independent molecules

(2011) Jacco van de Streek et al.   CRYSTENGCOMM

High-Resolution Solid-State2H NMR Spectroscopy of Polymorphs of Glycine

(2011) Abil E. Aliev et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The PAW/GIPAW approach for computing NMR parameters: A new dimension added to NMR study of solids

(2011) Thibault Charpentier   SOLID STATE NUCLEAR MAGNETIC RESONANCE

Applications of high-resolution 1H solid-state NMR

(2011) Steven P. Brown   SOLID STATE NUCLEAR MAGNETIC RESONANCE

Current approaches to predicting molecular organic crystal structures

(2011) Graeme M. Day   Crystallography Reviews

Polymorphism in Molecular Solids: An Extraordinary System of Red, Orange, and Yellow Crystals

(2010) Lian Yu   ACCOUNTS OF CHEMICAL RESEARCH

Direct structure elucidation by powder X-ray diffraction of a metal–organic framework material prepared by solvent-free grinding

(2010) Kotaro Fujii et al.   CHEMICAL COMMUNICATIONS

NMR Crystallography of Campho[2,3-c]pyrazole (Z′ = 6): Combining High-Resolution1H-13C Solid-State MAS NMR Spectroscopy and GIPAW Chemical-Shift Calculations

(2010) Amy L. Webber et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Powder Crystallography by Combined Crystal Structure Prediction and High-Resolution1H Solid-State NMR Spectroscopy

(2010) Elodie Salager et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Measurement of Site-Specific13C Spin−Lattice Relaxation in a Crystalline Protein

(2010) Józef R. Lewandowski et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Computation and NMR crystallography of terbutaline sulfate

(2010) Robin K. Harris et al.   MAGNETIC RESONANCE IN CHEMISTRY

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Computed Crystal Energy Landscapes for Understanding and Predicting Organic Crystal Structures and Polymorphism

(2008) Sarah (Sally) L. Price   ACCOUNTS OF CHEMICAL RESEARCH

A Major Advance in Crystal Structure Prediction

(2008) Marcus A. Neumann et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Characterization of Polymorphs and Solvates of Terbutaline Sulfate

(2008) Robin K. Harris et al.   CRYSTAL GROWTH & DESIGN

Tailor-Made Force Fields for Crystal-Structure Prediction

(2008) Marcus A. Neumann   JOURNAL OF PHYSICAL CHEMISTRY B