Frank Neese

Publication Activity (10 Years)

Years Active: 2003-2023
Publications (10 Years): 11

Top Topics

Efficient Implementation

Quantum Mechanics

Prolate Spheroidal

Top Venues

J. Comput. Chem.

J. Comput. Aided Mol. Des.

Publications

Frank Neese
The SHARK integral generation and digestion system. J. Comput. Chem. 44 (3) (2023)
Róbert Izsák, Christoph Riplinger, Nick S. Blunt, Bernardo de Souza, Nicole Holzmann, Ophelia Crawford, Joan Camps, Frank Neese, Patrick Schopf
Quantum computing in pharma: A multilayer embedding approach for near future applications. J. Comput. Chem. 44 (3) (2023)
Michael Edmund Beck, Christoph Riplinger, Frank Neese, Giovanni Bistoni
Unraveling individual host-guest interactions in molecular recognition from first principles quantum mechanics: Insights into the nature of nicotinic acetylcholine receptor agonist binding. J. Comput. Chem. 42 (5) (2021)
Miquel Garcia-Ratés, Ute Becker, Frank Neese
Implicit solvation in domain based pair natural orbital coupled cluster (DLPNO-CCSD) theory. J. Comput. Chem. 42 (27) (2021)
Vijay Gopal Chilkuri, Frank Neese
Comparison of many-particle representations for selected-CI I: A tree based approach. J. Comput. Chem. 42 (14) (2021)
Miquel Garcia-Ratés, Frank Neese
Effect of the Solute Cavity on the Solvation Energy and its Derivatives within the Framework of the Gaussian Charge Scheme. J. Comput. Chem. 41 (9) (2020)
Julian D. Rolfes, Frank Neese, Dimitrios A. Pantazis
All-electron scalar relativistic basis sets for the elements Rb-Xe. J. Comput. Chem. 41 (20) (2020)
Miquel Garcia-Ratés, Frank Neese
Efficient implementation of the analytical second derivatives of hartree-fock and hybrid DFT energies within the framework of the conductor-like polarizable continuum model. J. Comput. Chem. 40 (20) (2019)
Christian Kollmar, Kantharuban Sivalingam, Benjamin Helmich-Paris, Celestino Angeli, Frank Neese
A perturbation-based super-CI approach for the orbital optimization of a CASSCF wave function. J. Comput. Chem. 40 (14) (2019)
Martin Krupicka, Kantharuban Sivalingam, Lee Huntington, Alexander A. Auer, Frank Neese
A toolchain for the automatic generation of computer codes for correlated wavefunction calculations. J. Comput. Chem. 38 (21) (2017)
Octav Caldararu, Martin A. Olsson, Christoph Riplinger, Frank Neese, Ulf Ryde
Binding free energies in the SAMPL5 octa-acid host-guest challenge calculated with DFT-D3 and CCSD(T). J. Comput. Aided Mol. Des. 31 (1) (2017)
Sebastian Sinnecker, Frank Neese
QM/MM calculations with DFT for taking into account protein effects on the EPR and optical spectra of metalloproteins. Plastocyanin as a case study. J. Comput. Chem. 27 (12) (2006)
Frank Neese
An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix. J. Comput. Chem. 24 (14) (2003)