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Journal of Chemical Theory and Computation|February 28, 2022
Factors That Determine the Variation of Equilibrium and Kinetic Properties of QM/MM Enzyme Simulations: QM Region, Conformation, and Boundary ConditionDarren Demapan, Jörg Kussmann, Christian Ochsenfeld, et al.Journal of Chemical Theory and Computation|July 5, 2024
Accurate NMR Shieldings with σ-FunctionalsSteffen Fauser, Viktoria Drontschenko, Christian Ochsenfeld, et al.ACS Central Science|March 4, 2024
Exploring Chemical Space Using Ab Initio Hyperreactor DynamicsAlexandra Stan-Bernhardt, Liubov Glinkina, Andreas Hulm, et al.Journal of Chemical Theory and Computation|April 16, 2024
Efficient Exploitation of Numerical Quadrature with Distance-Dependent Integral Screening in Explicitly Correlated F12 Theory: Linear Scaling Evaluation of the Most Expensive RI-MP2-F12 TermLars Urban, Henryk Laqua, Travis H Thompson, et al.Journal of Chemical Theory and Computation|June 16, 2018
Effect of DNA Environment on Electronically Excited States of Methylene Blue Evaluated by a Three-Layered QM/QM/MM ONIOM SchemeJuan J Nogueira, Sven Roßbach, Christian Ochsenfeld, et al.Journal of the American Chemical Society|November 9, 2006
The "azido gauche effect"-implications for the conformation of azidoprolinesLouis-Sebastian Sonntag, Sabine Schweizer, Christian Ochsenfeld, et al.Journal of Chemical Theory and Computation|February 14, 2020
Highly Efficient, Linear-Scaling Seminumerical Exact-Exchange Method for Graphic Processing UnitsHenryk Laqua, Travis H Thompson, Jörg Kussmann, et al.The Journal of Chemical Physics|February 19, 2009
Linear-scaling atomic orbital-based second-order Møller-Plesset perturbation theory by rigorous integral screening criteriaBernd Doser, Daniel S Lambrecht, Jörg Kussmann, et al.The Journal of Physical Chemistry. B|November 21, 2014
Effect of including torsional parameters for histidine-metal interactions in classical force fields for metalloproteinsRaúl Mera-Adasme, Keyarash Sadeghian, Dage Sundholm, et al.Journal of Chemical Theory and Computation|May 12, 2025
Efficient Low-Scaling Calculation of THC-SOS-LR-CC2 and THC-SOS-ADC(2) Excitation Energies Through Density-Based Integral-Direct Tensor HypercontractionFilippo Sacchetta, Felix H Bangerter, Henryk Laqua, et al.Pageof 27