Advances in methods and algorithms in a modern quantum chemistry program package
Advances in theory and algorithms for electronic structure calculations must be incorporated
into program packages to enable them to become routinely used by the broader chemical …
into program packages to enable them to become routinely used by the broader chemical …
Discotic liquid crystals: a new generation of organic semiconductors
Discotic (disc-like) molecules typically comprising a rigid aromatic core and flexible
peripheral chains have been attracting growing interest because of their fundamental …
peripheral chains have been attracting growing interest because of their fundamental …
Calculation of NMR chemical shifts for extended systems using ultrasoft pseudopotentials
We present a scheme for the calculation of magnetic response parameters in insulators
using ultrasoft pseudopotentials. It uses the gauge-including projector augmented wave …
using ultrasoft pseudopotentials. It uses the gauge-including projector augmented wave …
First-principles calculation of NMR parameters using the gauge including projector augmented wave method: a chemist's point of view
C Bonhomme, C Gervais, F Babonneau… - Chemical …, 2012 - ACS Publications
First-principles calculations of NMR parameters in solids (including the chemical shift, the
quadrupolar interaction for nuclei with spin quantum number I> 1/2, and the indirect J …
quadrupolar interaction for nuclei with spin quantum number I> 1/2, and the indirect J …
Chemical shifts in molecular solids by machine learning
Due to their strong dependence on local atonic environments, NMR chemical shifts are
among the most powerful tools for strucutre elucidation of powdered solids or amorphous …
among the most powerful tools for strucutre elucidation of powdered solids or amorphous …
Advanced solid-state NMR methods for the elucidation of structure and dynamics of molecular, macromolecular, and supramolecular systems
SP Brown, HW Spiess - Chemical reviews, 2001 - ACS Publications
In polymer science today, much interest is focused on the controlled design of well-ordered
superstructures based on the self-assembly of carefully chosen building blocks. Of particular …
superstructures based on the self-assembly of carefully chosen building blocks. Of particular …
Applications of high-resolution 1H solid-state NMR
SP Brown - Solid State Nuclear Magnetic Resonance, 2012 - Elsevier
This article reviews the large increase in applications of high-resolution 1H magic-angle
spinning (MAS) solid-state NMR, in particular two-dimensional heteronuclear and …
spinning (MAS) solid-state NMR, in particular two-dimensional heteronuclear and …
Dynamic nuclear polarization NMR spectroscopy of microcrystalline solids
AJ Rossini, A Zagdoun, F Hegner… - Journal of the …, 2012 - ACS Publications
Dynamic nuclear polarization (DNP) solid-state NMR has been applied to powdered
microcrystalline solids to obtain sensitivity enhancements on the order of 100. Glucose …
microcrystalline solids to obtain sensitivity enhancements on the order of 100. Glucose …
De Novo Determination of the Crystal Structure of a Large Drug Molecule by Crystal Structure Prediction-Based Powder NMR Crystallography
M Baias, JN Dumez, PH Svensson… - Journal of the …, 2013 - ACS Publications
The crystal structure of form 4 of the drug 4-[4-(2-adamantylcarbamoyl)-5-tert-butyl-pyrazol-1-
yl] benzoic acid is determined using a protocol for NMR powder crystallography at natural …
yl] benzoic acid is determined using a protocol for NMR powder crystallography at natural …
[PDF][PDF] A strategy for revealing the packing in semicrystalline π‐conjugated polymers: crystal structure of bulk poly‐3‐hexyl‐thiophene (P3HT)
Polymers with extended π-conjugation and low band gaps are of broad scientific interest
because of their promising applications as semiconductors in organic electronic devices …
because of their promising applications as semiconductors in organic electronic devices …