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List of works by Lars Andersen Bratholm

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

scientific article published on 19 December 2016

Bayesian inference of protein structure from chemical shift data.

scientific article

FCHL revisited: Faster and more accurate quantum machine learning

scientific article published on 01 January 2020

IMPRESSION - prediction of NMR parameters for 3-dimensional chemical structures using machine learning with near quantum chemical accuracy

scientific article published on 20 November 2019

ProCS15: a DFT-based chemical shift predictor for backbone and Cβ atoms in proteins.

scientific article

Protein structure refinement using a quantum mechanics-based chemical shielding predictor

scientific article

Training Neural Nets To Learn Reactive Potential Energy Surfaces Using Interactive Quantum Chemistry in Virtual Reality

scientific article published on 18 April 2019

Training atomic neural networks using fragment-based data generated in virtual reality

scientific article published on 01 October 2020

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