An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix. - Frank Neese (J. Comput. Chem., 2003)

QM/MM calculations with DFT for taking into account protein effects on the EPR and optical spectra of metalloproteins. Plastocyanin as a case study. - Sebastian Sinnecker; Frank Neese (J. Comput. Chem., 2006)

Binding free energies in the SAMPL5 octa-acid host-guest challenge calculated with DFT-D3 and CCSD(T). - Octav Caldararu; Martin A. Olsson; Christoph Riplinger; Frank Neese; Ulf Ryde (J. Comput. Aided Mol. Des., 2017)

A toolchain for the automatic generation of computer codes for correlated wavefunction calculations. - Martin Krupicka; Kantharuban Sivalingam; Lee Huntington; Alexander A. Auer; Frank Neese (J. Comput. Chem., 2017)

Efficient implementation of the analytical second derivatives of hartree-fock and hybrid DFT energies within the framework of the conductor-like polarizable continuum model. - Miquel Garcia-Ratés; Frank Neese (J. Comput. Chem., 2019)

A perturbation-based super-CI approach for the orbital optimization of a CASSCF wave function. - Christian Kollmar; Kantharuban Sivalingam; Benjamin Helmich-Paris; Celestino Angeli; Frank Neese (J. Comput. Chem., 2019)

Effect of the Solute Cavity on the Solvation Energy and its Derivatives within the Framework of the Gaussian Charge Scheme. - Miquel Garcia-Ratés; Frank Neese (J. Comput. Chem., 2020)

All-electron scalar relativistic basis sets for the elements Rb-Xe. - Julian D. Rolfes; Frank Neese; Dimitrios A. Pantazis (J. Comput. Chem., 2020)

Unraveling individual host-guest interactions in molecular recognition from first principles quantum mechanics: Insights into the nature of nicotinic acetylcholine receptor agonist binding. - Michael Edmund Beck; Christoph Riplinger; Frank Neese; Giovanni Bistoni (J. Comput. Chem., 2021)

Comparison of many-particle representations for selected-CI I: A tree based approach. - Vijay Gopal Chilkuri; Frank Neese (J. Comput. Chem., 2021)

Implicit solvation in domain based pair natural orbital coupled cluster (DLPNO-CCSD) theory. - Miquel Garcia-Ratés; Ute Becker; Frank Neese (J. Comput. Chem., 2021)

Quantum computing in pharma: A multilayer embedding approach for near future applications. - Róbert Izsák; Christoph Riplinger; Nick S. Blunt; Bernardo de Souza; Nicole Holzmann; Ophelia Crawford; Joan Camps; Frank Neese; Patrick Schopf (J. Comput. Chem., 2023)

The SHARK integral generation and digestion system. - Frank Neese (J. Comput. Chem., 2023)

Improving the Efficiency of Electrostatic Embedding Using the Fast Multipole Method. - Pauline Colinet; Frank Neese; Benjamin Helmich-Paris (J. Comput. Chem., 2025)