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Accounts of Chemical Research|April 11, 2024
Local Energy Decomposition Analysis of London Dispersion Effects: From Simple Model Dimers to Complex Biomolecular AssembliesGiovanni Bistoni, Ahmet Altun, Zikuan Wang, et al.The Journal of Chemical Physics|June 15, 2020
The ORCA quantum chemistry program packageFrank Neese, Frank Wennmohs, Ute Becker, et al.Current Opinion in Chemical Biology|January 16, 2015
Bio-inspired mechanistic insights into CO₂ reductionBhaskar Mondal, Jinshuai Song, Frank Neese, et al.Journal of Chemical Theory and Computation|November 21, 2015
Correlated Ab Initio and Density Functional Studies on H2 Activation by FeO(.)Ahmet Altun, Jürgen Breidung, Frank Neese, et al.Accounts of Chemical Research|March 20, 2009
Accurate theoretical chemistry with coupled pair modelsFrank Neese, Andreas Hansen, Frank Wennmohs, et al.Inorganic Chemistry|April 12, 2005
Spin density distribution in five- and six-coordinate iron(II)-porphyrin NO complexes evidenced by magnetic circular dichroism spectroscopyV K K Praneeth, Frank Neese, Nicolai LehnertJournal of the American Chemical Society|January 28, 2020
Unveiling the Delicate Balance of Steric and Dispersion Interactions in Organocatalysis Using High-Level Computational MethodsDiana Yepes, Frank Neese, Benjamin List, et al.The Journal of Chemical Physics|July 9, 2021
Approximations of density matrices in N-electron valence state second-order perturbation theory (NEVPT2). II. The full rank NEVPT2 (FR-NEVPT2) formulationYang Guo, Kantharuban Sivalingam, Christian Kollmar, et al.The Journal of Chemical Physics|December 2, 2020
57Fe Mössbauer parameters from domain based local pair-natural orbital coupled-cluster theoryDipayan Datta, Masaaki Saitow, Barbara Sandhöfer, et al.Journal of Chemical Theory and Computation|March 14, 2023
Exploring the Accuracy Limits of PNO-Based Local Coupled-Cluster Calculations for Transition-Metal ComplexesAhmet Altun, Christoph Riplinger, Frank Neese, et al.Pageof 61