An NMR crystallography DFT-D approach to analyse the role of intermolecular hydrogen bonding and π–π interactions in driving cocrystallisation of indomethacin and nicotinamide

Many-Body Dispersion Interactions in Molecular Crystal Polymorphism

(2013) Noa Marom et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Four Polymorphs of Methyl Paraben: Structural Relationships and Relative Energy Differences

(2013) Thomas Gelbrich et al.   CRYSTAL GROWTH & DESIGN

Application of hydrogen-bond propensity calculations to an indomethacin–nicotinamide (1 : 1) co-crystal

(2013) Mridul Majumder et al.   CRYSTENGCOMM

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

Tkatchenko-Scheffler van der Waals correction method with and without self-consistent screening applied to solids

(2013) Tomáš Bučko et al.   PHYSICAL REVIEW B

Direct Investigation of Covalently Bound Chlorine in Organic Compounds by Solid-State35Cl NMR Spectroscopy and Exact Spectral Line-Shape Simulations

(2012) Frédéric A. Perras et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

A Strategy for Revealing the Packing in Semicrystalline π-Conjugated Polymers: Crystal Structure of Bulk Poly-3-hexyl-thiophene (P3HT)

(2012) Dmytro Dudenko et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Identifying the intermolecular hydrogen-bonding supramolecular synthons in an indomethacin–nicotinamide cocrystal by solid-state NMR

(2012) Keisuke Maruyoshi et al.   CHEMICAL COMMUNICATIONS

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

Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory

(2012) Jiří Klimeš et al.   JOURNAL OF CHEMICAL PHYSICS

Complete 13C NMR Chemical Shifts Assignment for Cholesterol Crystals by Combined CP-MAS Spectral Editing and ab Initio GIPAW Calculations with Dispersion Forces

(2012) Emine Küçükbenli et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Combining Multinuclear High-Resolution Solid-State MAS NMR and Computational Methods for Resonance Assignment of Glutathione Tripeptide

(2012) Mariana Sardo et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Quantum Chemical Calculations of Side-Group Stacking and Electronic Properties in Thiophene–Quinoxaline Polymers

(2012) Svante Hedström et al.   Journal of Physical Chemistry C

A DFT-D study of structural and energetic properties of TiO2modifications

(2012) Jonas Moellmann et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

NMR characterisation of structure in solvates and polymorphs of formoterol fumarate

(2012) David C. Apperley et al.   MAGNETIC RESONANCE IN CHEMISTRY

Accurate and Efficient Method for Many-Body van der Waals Interactions

(2012) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Theoretical study of weak chemical interactions in solid formamide

(2011) Werner Reckien et al.   CHEMICAL PHYSICS LETTERS

System-Dependent Dispersion Coefficients for the DFT-D3 Treatment of Adsorption Processes on Ionic Surfaces

(2011) Stephan Ehrlich et al.   CHEMPHYSCHEM

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

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

Solubility Behavior and Solution Chemistry of Indomethacin Cocrystals in Organic Solvents

(2011) Amjad Alhalaweh et al.   CRYSTAL GROWTH & DESIGN

Cocrystal Systems of Pharmaceutical Interest: 2010

(2011) Harry G. Brittain   CRYSTAL GROWTH & DESIGN

Computation of magnetic shielding to simultaneously validate a crystal structure and assign a solid-state NMR spectrum

(2011) David C. Apperley et al.   JOURNAL OF MOLECULAR STRUCTURE

Identifying Guanosine Self Assembly at Natural Isotopic Abundance by High-Resolution1H and13C Solid-State NMR Spectroscopy

(2011) Amy L. Webber et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Packing Interactions in Hydrated and Anhydrous Forms of the Antibiotic Ciprofloxacin: a Solid-State NMR, X-ray Diffraction, and Computer Simulation Study

(2011) Luís Mafra et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Palladium and Platinum Complexes of a Benzannulated N-Heterocyclic Plumbylene with an Unusual Bonding Mode

(2011) Dennis Heitmann et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Supramolecular Aggregation of Block Copolymers in the Solid State As Assisted by the Selective Formation of Inclusion Crystals

(2011) Silvia Bracco et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Van der Waals Interactions Between Organic Adsorbates and at Organic/Inorganic Interfaces

(2011) Alexandre Tkatchenko et al.   MRS BULLETIN

Electronic structure and chemical bond in naphthalene and anthracene

(2011) Igor A. Fedorov et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Hydrogen bonding and chemical shift assignments in carbazole functionalized isocyanides from solid-state NMR and first-principles calculations

(2011) Chandrakala M. Gowda et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Testing the limits of sensitivity in a solid-state structural investigation by combined X-ray powder diffraction, solid-state NMR, and molecular modelling

(2011) Xenia Filip et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ab initio27Al NMR chemical shifts and quadrupolar parameters for Al2O3phases and their precursors

(2011) Ary R. Ferreira et al.   PHYSICAL REVIEW B

Unraveling the Stability of Polypeptide Helices: Critical Role of van der Waals Interactions

(2011) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

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

The impact of the amide connectivity on the assembly and dynamics of benzene-1,3,5-tricarboxamides in the solid state

(2011) Martin Wegner et al.   Chemical Science

Distinguishing hydrogen bonding networks in α-d-galactose using NMR experiments and first principles calculations

(2010) Mikhail Kibalchenko et al.   CHEMICAL PHYSICS LETTERS

Formation of Cocrystals from Stoichiometric Solutions of Incongruently Saturating Systems by Spray Drying

(2010) Amjad Alhalaweh et al.   CRYSTAL GROWTH & DESIGN

Density Functional Theory Modeling and Calculation of NMR Parameters: An ab Initio Study of the Polymorphs of Bulk Glycine

(2010) Lorenzo Stievano et al.   CRYSTAL GROWTH & DESIGN

Two- and three-body interatomic dispersion energy contributions to binding in molecules and solids

(2010) O. Anatole von Lilienfeld et al.   JOURNAL OF CHEMICAL PHYSICS

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

Predicting Organic Crystal Lattice Energies with Chemical Accuracy

(2010) Gregory J. O. Beran et al.   Journal of Physical Chemistry Letters

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

Complete 1H resonance assignment of β-maltose from 1H–1H DQ-SQ CRAMPS and 1H (DQ-DUMBO)–13C SQ refocused INEPT 2D solid-state NMR spectra and first principles GIPAW calculations

(2010) Amy L. Webber et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Importance of London dispersion effects for the packing of molecular crystals: a case study for intramolecular stacking in a bis-thiophene derivative

(2010) Jonas Moellmann et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Pharmaceutical Cocrystals and Their Physicochemical Properties

(2009) Nate Schultheiss et al.   CRYSTAL GROWTH & DESIGN

An efficient algorithm for the density-functional theory treatment of dispersion interactions

(2009) Jürgen Gräfenstein 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

Density functional method including weak interactions: Dispersion coefficients based on the local response approximation

(2009) Takeshi Sato et al.   JOURNAL OF CHEMICAL PHYSICS

Dispersion interactions in density-functional theory

(2009) Erin R. Johnson et al.   JOURNAL OF PHYSICAL ORGANIC CHEMISTRY

Columnar Packing Motifs of Functionalized Perylene Derivatives: Local Molecular Order Despite Long-Range Disorder

(2009) Michael Ryan Hansen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Recent advances in solid-state NMR spectroscopy of spin I = 1/2 nuclei

(2009) Anne Lesage   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Nonlocal van der Waals Density Functional Made Simple

(2009) Oleg A. Vydrov et al.   PHYSICAL REVIEW LETTERS

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

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Quantifying Weak Hydrogen Bonding in Uracil and 4-Cyano-4‘-ethynylbiphenyl:  A Combined Computational and Experimental Investigation of NMR Chemical Shifts in the Solid State

(2008) Anne-Christine Uldry et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

NMR crystallography of p-tert-butylcalix[4]arene host–guest complexes using 1H complexation-induced chemical shifts

(2008) Darren H. Brouwer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS