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The Journal of Chemical Physics|August 10, 2014
Geminal-spanning orbitals make explicitly correlated reduced-scaling coupled-cluster methods robust, yet simpleFabijan Pavošević, Frank Neese, Edward F ValeevThe Journal of Chemical Physics|September 6, 2020
Explicitly correlated coupled cluster method for accurate treatment of open-shell molecules with hundreds of atomsAshutosh Kumar, Frank Neese, Edward F ValeevChemistry (Weinheim an Der Bergstrasse, Germany)|November 4, 2016
Understanding the Role of Dispersion in Frustrated Lewis Pairs and Classical Lewis Adducts: A Domain-Based Local Pair Natural Orbital Coupled Cluster StudyGiovanni Bistoni, Alexander A Auer, Frank NeeseJournal of Chemical Theory and Computation|November 20, 2025
Evaluation of Approximate Fourth-Order N-Electron Valence Perturbation Theory (NEVPT4(SD)) for the Excited States of Organic MoleculesEmily M Kempfer, Kantharuban Sivalingam, Frank NeeseThe Journal of Chemical Physics|August 21, 2009
Efficient and accurate approximations to the local coupled cluster singles doubles method using a truncated pair natural orbital basisFrank Neese, Andreas Hansen, Dimitrios G LiakosJournal of Computational Chemistry|August 4, 2021
Implicit solvation in domain based pair natural orbital coupled cluster (DLPNO-CCSD) theoryMiquel Garcia-Ratés, Ute Becker, Frank NeeseJournal of Chemical Theory and Computation|April 4, 2025
Efficient Implementation of Approximate Fourth Order N-Electron Valence State Perturbation TheoryEmily M Kempfer, Kantharuban Sivalingam, Frank NeesePhysical Chemistry Chemical Physics : PCCP|August 23, 2016
Hydrogen evolution in [NiFe] hydrogenases and related biomimetic systems: similarities and differencesRanjita Das, Frank Neese, Maurice van GastelChemical Science|October 13, 2025
A reflection on modelling and examination of paramagnetic molecules for magnetic storage and molecular spintronicsMihail Atanasov, Shashank Vittal Rao, Frank NeeseJournal of Chemical Theory and Computation|June 23, 2025
Treating Spin-Orbit Coupling and Spin-Spin Coupling in the Framework of the Iterative Configuration Expansion Selected CILucas Lang, Vijay Gopal Chilkuri, Frank NeesePageof 61