Frank Neese - researchr alias

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Viewing Publication 1 - 13 from 13

2023

Quantum computing in pharma: A multilayer embedding approach for near future applicationsRóbert Izsák, Christoph Riplinger, Nick S. Blunt, Bernardo de Souza, Nicole Holzmann, Ophelia Crawford, Joan Camps, Frank Neese, Patrick Schopf. jcc, 44(3):406-421, January 2023. [doi]

The SHARK integral generation and digestion systemFrank Neese. jcc, 44(3):381-396, January 2023. [doi]

2021

Unraveling individual host-guest interactions in molecular recognition from first principles quantum mechanics: Insights into the nature of nicotinic acetylcholine receptor agonist bindingMichael Edmund Beck, Christoph Riplinger, Frank Neese, Giovanni Bistoni. jcc, 42(5):293-302, 2021. [doi]

Comparison of many-particle representations for selected-CI I: A tree based approachVijay Gopal Chilkuri, Frank Neese. jcc, 42(14):982-1005, 2021. [doi]

Implicit solvation in domain based pair natural orbital coupled cluster (DLPNO-CCSD) theoryMiquel Garcia-Ratés, Ute Becker, Frank Neese. jcc, 42(27):1959-1973, 2021. [doi]

2020

Effect of the Solute Cavity on the Solvation Energy and its Derivatives within the Framework of the Gaussian Charge SchemeMiquel Garcia-Ratés, Frank Neese. jcc, 41(9):922-939, 2020. [doi]

All-electron scalar relativistic basis sets for the elements Rb-XeJulian D. Rolfes, Frank Neese, Dimitrios A. Pantazis. jcc, 41(20):1842-1849, 2020. [doi]

2019

Efficient implementation of the analytical second derivatives of hartree-fock and hybrid DFT energies within the framework of the conductor-like polarizable continuum modelMiquel Garcia-Ratés, Frank Neese. jcc, 40(20):1816-1828, 2019. [doi]

A perturbation-based super-CI approach for the orbital optimization of a CASSCF wave functionChristian Kollmar, Kantharuban Sivalingam, Benjamin Helmich-Paris, Celestino Angeli, Frank Neese. jcc, 40(14):1463-1470, 2019. [doi]

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. jcamd, 31(1):87-106, 2017. [doi]

A toolchain for the automatic generation of computer codes for correlated wavefunction calculationsMartin Krupicka, Kantharuban Sivalingam, Lee Huntington, Alexander A. Auer, Frank Neese. jcc, 38(21):1853-1868, 2017. [doi]

2006

QM/MM calculations with DFT for taking into account protein effects on the EPR and optical spectra of metalloproteins. Plastocyanin as a case studySebastian Sinnecker, Frank Neese. jcc, 27(12):1463-1475, 2006. [doi]

2003

An improvement of the resolution of the identity approximation for the formation of the Coulomb matrixFrank Neese. jcc, 24(14):1740-1747, 2003. [doi]

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