Frank Neese

15 papers Journal 15
YearRankTypeTitle / Venue / Authors
2025 J jnl
Improving the Efficiency of Electrostatic Embedding Using the Fast Multipole Method.
J. Comput. Chem.
Pauline Colinet, Frank Neese, Benjamin Helmich-Paris
2025 J jnl
LEDAW: An Integrated Software Suite with GUI for Automating Local Energy Decomposition Analysis of Molecular Interactions.
J. Chem. Inf. Model.
Ahmet Altun, Frank Neese, Giovanni Bistoni
2023 J jnl
Quantum computing in pharma: A multilayer embedding approach for near future applications.
J. Comput. Chem.
Róbert Izsák, Christoph Riplinger, Nick S. Blunt, Bernardo de Souza, Nicole Holzmann, Ophelia Crawford, Joan Camps, Frank Neese, Patrick Schopf
2023 J jnl
The SHARK integral generation and digestion system.
J. Comput. Chem.
Frank Neese
2021 J jnl
Comparison of many-particle representations for selected-CI I: A tree based approach.
J. Comput. Chem.
Vijay Gopal Chilkuri, Frank Neese
2021 J jnl
Implicit solvation in domain based pair natural orbital coupled cluster (DLPNO-CCSD) theory.
J. Comput. Chem.
Miquel Garcia-Ratés, Ute Becker, Frank Neese
2021 J jnl
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.
Michael Edmund Beck, Christoph Riplinger, Frank Neese, Giovanni Bistoni
2020 J jnl
All-electron scalar relativistic basis sets for the elements Rb-Xe.
J. Comput. Chem.
Julian D. Rolfes, Frank Neese, Dimitrios A. Pantazis
2020 J jnl
Effect of the Solute Cavity on the Solvation Energy and its Derivatives within the Framework of the Gaussian Charge Scheme.
J. Comput. Chem.
Miquel Garcia-Ratés, Frank Neese
2019 J jnl
A perturbation-based super-CI approach for the orbital optimization of a CASSCF wave function.
J. Comput. Chem.
Christian Kollmar, Kantharuban Sivalingam, Benjamin Helmich-Paris, Celestino Angeli, Frank Neese
2019 J jnl
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.
Miquel Garcia-Ratés, Frank Neese
2017 J jnl
A toolchain for the automatic generation of computer codes for correlated wavefunction calculations.
J. Comput. Chem.
Martin Krupicka, Kantharuban Sivalingam, Lee Huntington, Alexander A. Auer, Frank Neese
2017 J jnl
Binding free energies in the SAMPL5 octa-acid host-guest challenge calculated with DFT-D3 and CCSD(T).
J. Comput. Aided Mol. Des.
Octav Caldararu, Martin A. Olsson, Christoph Riplinger, Frank Neese, Ulf Ryde
2006 J jnl
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.
Sebastian Sinnecker, Frank Neese
2003 J jnl
An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix.
J. Comput. Chem.
Frank Neese