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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.The Journal of Chemical Physics|June 8, 2013
A combined DFT and restricted open-shell configuration interaction method including spin-orbit coupling: application to transition metal L-edge X-ray absorption spectroscopyMichael Roemelt, Dimitrios Maganas, Serena DeBeer, et al.Dalton Transactions (Cambridge, England : 2003)|July 23, 2009
Multireference ab initio studies of zero-field splitting and magnetic circular dichroism spectra of tetrahedral Co(II) complexesMahesh Sundararajan, Dmitry Ganyushin, Shengfa Ye, et al.Inorganic Chemistry|November 5, 2011
Electronic structures and spectroscopy of the electron transfer series [Fe(NO)L2]z (z = 1+, 0, 1-, 2-, 3-; L = dithiolene)Panida Surawatanawong, Stephen Sproules, Frank Neese, et al.Journal of Chemical Theory and Computation|December 23, 2016
Automatic Generation of Auxiliary Basis SetsGeorgi L Stoychev, Alexander A Auer, Frank NeesePageof 54