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Journal of the American Chemical Society|September 10, 2015
How Accurately Can Extended X-ray Absorption Spectra Be Predicted from First Principles? Implications for Modeling the Oxygen-Evolving Complex in Photosystem IIMartha A Beckwith, William Ames, Fernando D Vila, et al.Journal of Chemical Theory and Computation|February 15, 2022
Open-Shell Variant of the London Dispersion-Corrected Hartree-Fock Method (HFLD) for the Quantification and Analysis of Noncovalent Interaction EnergiesAhmet Altun, Frank Neese, Giovanni BistoniBeilstein Journal of Organic Chemistry|May 17, 2018
Local energy decomposition analysis of hydrogen-bonded dimers within a domain-based pair natural orbital coupled cluster studyAhmet Altun, Frank Neese, Giovanni BistoniThe Journal of Chemical Physics|January 10, 2020
The combination of multipartitioning of the Hamiltonian with canonical Van Vleck perturbation theory leads to a Hermitian variant of quasidegenerate N-electron valence perturbation theoryLucas Lang, Kantharuban Sivalingam, Frank NeeseThe Journal of Chemical Physics|June 8, 2020
An alternative choice of the zeroth-order Hamiltonian in CASPT2 theoryChristian Kollmar, Kantharuban Sivalingam, Frank NeeseThe Journal of Chemical Physics|April 2, 2018
Comparison and combination of "direct" and fragment based local correlation methods: Cluster in molecules and domain based local pair natural orbital perturbation and coupled cluster theoriesYang Guo, Ute Becker, Frank NeeseJournal of Chemical Theory and Computation|September 21, 2019
HFLD: A Nonempirical London Dispersion-Corrected Hartree-Fock Method for the Quantification and Analysis of Noncovalent Interaction Energies of Large Molecular Systems †Ahmet Altun, Frank Neese, Giovanni BistoniThe Journal of Chemical Physics|February 10, 2011
Efficient time-dependent density functional theory approximations for hybrid density functionals: analytical gradients and parallelizationTaras Petrenko, Simone Kossmann, Frank NeeseThe Journal of Physical Chemistry. A|October 24, 2009
Calculation of electronic g-tensors using coupled cluster theoryJürgen Gauss, Mihály Kállay, Frank NeeseJournal of Chemical Theory and Computation|November 18, 2015
A Local Pair Natural Orbital-Based Multireference Mukherjee's Coupled Cluster MethodOndřej Demel, Jiří Pittner, Frank NeesePageof 61