Hannes H. Loeffler

Reinvent 4: Modern AI–driven generative molecule design

Hannes H. Loeffler, Jiazhen He, Alessandro Tibo et al. · Journal of Cheminformatics · 2024 · 251 citations · Full text

Pharmacy, Medicinal Chemistry, Computational Chemistry +14

Approaches for Calculating Solvation Free Energies and Enthalpies Demonstrated with an Update of the FreeSolv Database

Guilherme Duarte Ramos Matos, Daisy Y. Kyu, Hannes H. Loeffler et al. · Journal of Chemical & Engineering Data · 2017 · 245 citations · Full text

Natural Sciences, Biophysics, Chemistry +17

The hydration structure of the lithium ion

Hannes H. Loeffler, Bernd M. Rode · The Journal of Chemical Physics · 2002 · 169 citations

Natural Sciences, Chemistry, Physics +16

Molecular dynamics simulations of Ca2+ in water: Comparison of a classical simulation including three-body corrections and Born–Oppenheimer <i>ab initio</i> and density functional theory quantum mechanical/molecular mechanics simulations

Christian F. Schwenk, Hannes H. Loeffler, Bernd M. Rode · The Journal of Chemical Physics · 2001 · 143 citations

Natural Sciences, Chemistry, Physics +17

FESetup: Automating Setup for Alchemical Free Energy Simulations

Hannes H. Loeffler, Julien Michel, Christopher Woods · Journal of Chemical Information and Modeling · 2015 · 122 citations · Full text

Natural Sciences, Chemistry, Computational Chemistry +12