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2025	IMPRESSION generation 2 – accurate, fast and generalised neural network model for predicting NMR parameters in place of DFT. Chemical Science Calvin Yiu, Ben Honoré, Will Gerrard, Jose Napolitano-Farina, Dave Russell, Iuni Margaret Laura Trist, Ruth Dooley, Craig P. Butts
2024	Streamlining NMR Chemical Shift Predictions for Intrinsically Disordered Proteins: Design of Ensembles with Dimensionality Reduction and Clustering Journal of Chemical Information and Modeling Michael J. Bakker, Amina Gaffour, Martin Juhás, Vojtěch Zapletal, Jakub Stošek, Lars A. Bratholm, Jana Pavlíková Přecechtělová
2023	DELTA50: A Highly Accurate Database of Experimental 1H and 13C NMR Chemical Shifts Applied to DFT Benchmarking Molecules Ryan D. Cohen, Jared S. Wood, Yu-Hong Lam, Alexei V. Buevich, Edward C. Sherer, Mikhail Reibarkh, R. Thomas Williamson, Gary E. Martin
2022	Prediction of 15N chemical shifts by machine learning Magnetic Resonance in Chemistry Will Gerrard, Calvin Yiu, Craig P. Butts
2020	Combining Experimental Data and Computational Methods for the Non-Computer Specialist Molecules Reinier Cárdenas, Javier Martínez-Seoane, Carlos Amero
2020	IMPRESSION – prediction of NMR parameters for 3-dimensional chemical structures using machine learning with near quantum chemical accuracy Chemical Science Will Gerrard, Lars A. Bratholm, Martin J. Packer, Adrian J. Mulholland, David R. Glowacki, Craig P. Butts
2019	Quantum Chemical Calculations of NMR Chemical Shifts in Phosphorylated Intrinsically Disordered Proteins Journal of Chemical Theory and Computation Jana Pavlíková Přecechtělová, Arnošt Mládek, Vojtěch Zapletal, Jozef Hritz
2019	The maximum occupancy condition for the localized property-optimized orbitals Physical Chemistry Chemical Physics Tymofii Yu. Nikolaienko
2019	Modeling pH-Dependent NMR Chemical Shift Perturbations in Peptides Biophysical Journal Efrosini Artikis, Charles L. Brooks
2017	Unraveling the meaning of chemical shifts in protein NMR Biochimica et Biophysica Acta (BBA) - Proteins and Proteomics Mark V. Berjanskii, David S. Wishart
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 Casper Steinmann, Lars Andersen Bratholm, Jógvan Magnus Haugaard Olsen, Jacob Kongsted
2017	Protein structure refinement using a quantum mechanics-based chemical shielding predictor Chemical Science Lars A. Bratholm, Jan H. Jensen
2017	Mechanistic Models of Chemical Exchange Induced Relaxation in Protein NMR Journal of the American Chemical Society Simon Olsson, Frank Noé
2017	Long-Chain Branch Measurement in Substantially Linear Ethylene Polymers by 13C NMR with Halogenated Naphthalenes as Solvents Macromolecules Zhe Zhou, Dan Baugh, Philip P. Fontaine, Yiyong He, Zhi Shi, Sukrit Mukhopadhyay, Rongjuan Cong, Bill Winniford, Matt Miller
2016	A systematic study on RNA NMR chemical shift calculation based on the automated fragmentation QM/MM approach RSC Advances Xinsheng Jin, Tong Zhu, John Z. H. Zhang, Xiao He