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List of works by Johannes T Margraf

A Hybrid Machine Learning Approach for Structure Stability Prediction in Molecular Co-crystal Screenings

scientific article published on 16 June 2022

Communication: Coupled cluster and many-body perturbation theory for fractional charges and spins

scientific article published on 01 June 2018

Does the ionization potential condition employed in QTP functionals mitigate the self-interaction error?

scientific article published in January 2017

How Robust are Modern Graph Neural Network Potentials in Long and Hot Molecular Dynamics Simulations?

scientific article published in 2022

Learning to Use the Force: Fitting Repulsive Potentials in Density-Functional Tight-Binding with Gaussian Process Regression

scientific article published on 19 March 2020

Machine learning in chemical reaction space

scientific article published on 30 October 2020

Making the Coupled Cluster Correlation Energy Machine-Learnable

scientific article published on 23 July 2018

Single-reference coupled cluster theory for multi-reference problems.

scientific article

Strain-promoted reactivity of alkyne-containing cycloparaphenylenes

scientific article published on 14 November 2018

Towards density functional approximations from coupled cluster correlation energy densities

scientific article published on 01 June 2019

Valence and charge-transfer optical properties for some SinCm (m, n ≤ 12) clusters: Comparing TD-DFT, complete-basis-limit EOMCC, and benchmarks from spectroscopy

scientific article published on 01 May 2018

Vertical valence ionization potential benchmarks from equation-of-motion coupled cluster theory and QTP functionals

scientific article published on 01 February 2019

What is semiempirical molecular orbital theory approximating?

scientific article published on 16 April 2019

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