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ORCIDFrank Neese
Person information
- award (2010): Gottfried Wilhelm Leibniz Prize
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Journal Articles
- 2025
[j14]Pauline Colinet
, Frank Neese, Benjamin Helmich-Paris:
Improving the Efficiency of Electrostatic Embedding Using the Fast Multipole Method. J. Comput. Chem. 46(1) (2025)- 2023
- [j13]Frank Neese:
The SHARK integral generation and digestion system. J. Comput. Chem. 44(3): 381-396 (2023) - [j12]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): 406-421 (2023) - 2021
- [j11]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): 293-302 (2021) - [j10]Vijay Gopal Chilkuri, Frank Neese:
Comparison of many-particle representations for selected-CI I: A tree based approach. J. Comput. Chem. 42(14): 982-1005 (2021) - [j9]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): 1959-1973 (2021) - 2020
- [j8]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): 922-939 (2020) - [j7]Julian D. Rolfes, Frank Neese, Dimitrios A. Pantazis:
All-electron scalar relativistic basis sets for the elements Rb-Xe. J. Comput. Chem. 41(20): 1842-1849 (2020) - 2019
- [j6]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): 1463-1470 (2019) - [j5]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): 1816-1828 (2019) - 2017
- [j4]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): 87-106 (2017) - [j3]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): 1853-1868 (2017) - 2006
- [j2]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): 1463-1475 (2006) - 2003
- [j1]Frank Neese:
An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix. J. Comput. Chem. 24(14): 1740-1747 (2003)
Coauthor Index
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