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2021
Prediction of 15 N chemical shifts by machine learning
Magnetic Resonance in Chemistry
2020
Combining Experimental Data and Computational Methods for the Non-Computer Specialist
Molecules
2020
IMPRESSION – prediction of NMR parameters for 3-dimensional chemical structures using machine learning with near quantum chemical accuracy
Chemical Science
2019
Quantum Chemical Calculations of NMR Chemical Shifts in Phosphorylated Intrinsically Disordered Proteins
Journal of Chemical Theory and Computation
2019
The maximum occupancy condition for the localized property-optimized orbitals
Physical Chemistry Chemical Physics
2019
Modeling pH-Dependent NMR Chemical Shift Perturbations in Peptides
Biophysical Journal
2017
Unraveling the meaning of chemical shifts in protein NMR
Biochimica et Biophysica Acta (BBA) - Proteins and Proteomics
2017
Automated Fragmentation Polarizable Embedding Density Functional Theory (PE-DFT) Calculations of Nuclear Magnetic Resonance (NMR) Shielding Constants of Proteins with Application to Chemical Shift Predictions
Journal of Chemical Theory and Computation
2017
Long-Chain Branch Measurement in Substantially Linear Ethylene Polymers by 13C NMR with Halogenated Naphthalenes as Solvents
Macromolecules
2017
Protein structure refinement using a quantum mechanics-based chemical shielding predictor
Chemical Science
2017
Mechanistic Models of Chemical Exchange Induced Relaxation in Protein NMR
Journal of the American Chemical Society
2016
A systematic study on RNA NMR chemical shift calculation based on the automated fragmentation QM/MM approach
RSC Advances