Frank Neese

According to our database, Frank Neese authored at least 14 papers between 2003 and 2025.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of five.

2025

Improving the Efficiency of Electrostatic Embedding Using the Fast Multipole Method.

Pauline Colinet, Frank Neese, Benjamin Helmich-Paris

J. Comput. Chem., 2025

2023

The SHARK integral generation and digestion system.

Frank Neese

J. Comput. Chem., January, 2023

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., January, 2023

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

Comparison of many-particle representations for selected-CI I: A tree based approach.

Vijay Gopal Chilkuri, Frank Neese

J. Comput. Chem., 2021

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

2020

All-electron scalar relativistic basis sets for the elements Rb-Xe.

Julian D. Rolfes, Frank Neese, Dimitrios A. Pantazis

J. Comput. Chem., 2020

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

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

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

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

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

2006

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

2003

An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix.

Frank Neese

J. Comput. Chem., 2003