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Journal of Chemical Theory and Computation|March 2, 2026
Formulation of an Efficient O(M4)-Scaling Explicitly Correlated MP2-F12 Correction by Combining Numerical Quadrature with Density Fitting and CABS-RILars Urban, Henryk Laqua, Travis H Thompson, et al.Metallomics : Integrated Biometal Science|September 8, 2016
Destabilization of the metal site as a hub for the pathogenic mechanism of five ALS-linked mutants of copper, zinc superoxide dismutaseRaúl Mera-Adasme, Hannes Erdmann, Tomasz Bereźniak, et al.Journal of Chemical Theory and Computation|November 19, 2015
Sensitivity of ab Initio vs Empirical Methods in Computing Structural Effects on NMR Chemical Shifts for the Example of PeptidesChris Vanessa Sumowski, Matti Hanni, Sabine Schweizer, et al.Journal of Chemical Theory and Computation|February 12, 2026
Automated Discovery of Reactive Events via Hypergraph Mining of Ab Initio Atomistic SimulationsAlexandra Stan-Bernhardt, Paolo Pellizzoni, Karsten Borgwardt, et al.The Journal of Chemical Physics|March 23, 2022
How to obtain reaction free energies from free-energy profilesJohannes C B Dietschreit, Dennis J Diestler, Christian OchsenfeldPhysical Chemistry Chemical Physics : PCCP|March 16, 2022
Exponential averaging versus umbrella sampling for computing the QM/MM free energy barrier of the initial step of the desuccinylation reaction catalyzed by sirtuin 5Johannes C B Dietschreit, Beatriz von der Esch, Christian OchsenfeldThe Journal of Chemical Physics|December 11, 2013
Linear-scaling symmetry-adapted perturbation theory with scaled dispersionSimon A Maurer, Matthias Beer, Daniel S Lambrecht, et al.The Journal of Chemical Physics|January 10, 2013
Efficient distance-including integral screening in linear-scaling Møller-Plesset perturbation theorySimon A Maurer, Daniel S Lambrecht, Jörg Kussmann, et al.The Journal of Chemical Physics|April 17, 2012
Distance-dependent Schwarz-based integral estimates for two-electron integrals: reliable tightness vs. rigorous upper boundsSimon A Maurer, Daniel S Lambrecht, Denis Flaig, et al.Journal of Chemical Theory and Computation|September 22, 2022
Accelerating Hybrid Density Functional Theory Molecular Dynamics Simulations by Seminumerical Integration, Resolution-of-the-Identity Approximation, and Graphics Processing UnitsHenryk Laqua, Johannes C B Dietschreit, Jörg Kussmann, et al.Pageof 27