Bayesian probabilistic assignment of chemical shifts in organic solids

Structure determination of an amorphous drug through large-scale NMR predictions

(2021) Manuel Cordova et al.   Nature Communications

The graph isomorphism problem

(2020) Martin Grohe et al.   COMMUNICATIONS OF THE ACM

Improving Confidence in Crystal Structure Solutions Using NMR Crystallography: The Case of β-Piroxicam

(2018) Andrew S. Tatton et al.   CRYSTAL GROWTH & DESIGN

Chemical shifts in molecular solids by machine learning

(2018) Federico M. Paruzzo et al.   Nature Communications

Empirical Self-Consistent Correction for the Description of Hydrogen Bonds in DFTB3

(2017) Jan Řezáč   Journal of Chemical Theory and Computation

Predicting the Crystal Structure of Decitabine by Powder NMR Crystallography: Influence of Long-Range Molecular Packing Symmetry on NMR Parameters

(2016) Jiri Brus et al.   CRYSTAL GROWTH & DESIGN

Descriptors and their selection methods in QSAR analysis: paradigm for drug design

(2016) Danishuddin et al.   DRUG DISCOVERY TODAY

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

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

The Cambridge Structural Database

(2016) Colin R. Groom et al.   Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials

Fragment-based 13C nuclear magnetic resonance chemical shift predictions in molecular crystals: An alternative to planewave methods

(2015) Joshua D. Hartman et al.   JOURNAL OF CHEMICAL PHYSICS

Fragment-Based Electronic Structure Approach for Computing Nuclear Magnetic Resonance Chemical Shifts in Molecular Crystals

(2014) Joshua D. Hartman et al.   Journal of Chemical Theory and Computation

Parameterization of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological Applications

(2014) Michael Gaus et al.   Journal of Chemical Theory and Computation

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

(2013) James K. Harper et al.   CRYSTENGCOMM

Optimizing structure determination from powders of crystalline organic solids with high molecular flexibility: the case of lisinopril dihydrate

(2013) Maria Miclaus et al.   CRYSTENGCOMM

Strong Intermolecular Ring Current Influence on 1H Chemical Shifts in Two Crystalline Forms of Naproxen: a Combined Solid-State NMR and DFT Study

(2013) Elisa Carignani et al.   Journal of Physical Chemistry C

Automated and assisted RNA resonance assignment using NMR chemical shift statistics

(2013) Thomas Aeschbacher et al.   NUCLEIC ACIDS RESEARCH

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

Probing intermolecular interactions and nitrogen protonation in pharmaceuticals by novel 15N-edited and 2D 14N-1H solid-state NMR

(2012) Andrew S. Tatton et al.   CRYSTENGCOMM

Parametrization and Benchmark of DFTB3 for Organic Molecules

(2012) Michael Gaus et al.   Journal of Chemical Theory and Computation

Dynamic Nuclear Polarization NMR Spectroscopy of Microcrystalline Solids

(2012) Aaron J. Rossini et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A New Algorithm for Reliable and General NMR Resonance Assignment

(2012) Elena Schmidt et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

DFTB3: Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method (SCC-DFTB)

(2011) Michael Gaus et al.   Journal of Chemical Theory and Computation

Advances in automated NMR protein structure determination

(2011) Paul Guerry et al.   QUARTERLY REVIEWS OF BIOPHYSICS

Extended-Connectivity Fingerprints

(2010) David Rogers et al.   Journal of Chemical Information and Modeling

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

Computation and NMR crystallography of terbutaline sulfate

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

Solid-state dynamic nuclear polarization at 263 GHz: spectrometer design and experimental results

(2010) Melanie Rosay et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Powder NMR crystallography of thymol

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

Some New Trends in Chemical Graph Theory

(2008) Ramón García-Domenech et al.   CHEMICAL REVIEWS

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