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Journal of Chemical Theory and Computation|September 4, 2025
Computation of Exchange Couplings by Means of an Exchange-Dedicated Perturbation TheoryMichael Franz, Frank Neese, Sabine RichertAngewandte Chemie (International Ed. in English)|March 8, 2018
Formation of Agostic Structures Driven by London DispersionQing Lu, Frank Neese, Giovanni BistoniJournal of Biological Inorganic Chemistry : JBIC : a Publication of the Society of Biological Inorganic Chemistry|April 15, 2005
Dimanganese catalase--spectroscopic parameters from broken-symmetry density functional theory of the superoxidized Mn(III)/Mn(IV) stateSebastian Sinnecker, Frank Neese, Wolfgang LubitzChemical Science|September 21, 2022
Electronic structure analysis of electrochemical CO2 reduction by iron-porphyrins reveals basic requirements for design of catalysts bearing non-innocent ligandsMaxime Tarrago, Shengfa Ye, Frank NeeseInorganic Chemistry|December 24, 2008
Calibration of modern density functional theory methods for the prediction of 57Fe Mössbauer isomer shifts: meta-GGA and double-hybrid functionalsMichael Römelt, Shengfa Ye, Frank NeeseThe Journal of Physical Chemistry. A|January 25, 2020
Improvement of Ab Initio Ligand Field Theory by Means of Multistate Perturbation TheoryLucas Lang, Mihail Atanasov, Frank NeeseThe Journal of Chemical Physics|July 9, 2021
Approximations of density matrices in N-electron valence state second-order perturbation theory (NEVPT2). I. Revisiting the NEVPT2 constructionYang Guo, Kantharuban Sivalingam, Frank NeeseInorganic Chemistry|January 11, 2017
Revisiting the Mössbauer Isomer Shifts of the FeMoco Cluster of Nitrogenase and the Cofactor ChargeRagnar Bjornsson, Frank Neese, Serena DeBeerDalton Transactions (Cambridge, England : 2003)|February 5, 2014
Does a higher metal oxidation state necessarily imply higher reactivity toward H-atom transfer? A computational study of C-H bond oxidation by high-valent iron-oxo and -nitrido complexesCaiyun Geng, Shengfa Ye, Frank NeeseChemical Science|November 16, 2022
Calculation of exchange couplings in the electronically excited state of molecular three-spin systemsMichael Franz, Frank Neese, Sabine RichertPageof 54