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Physical Chemistry Chemical Physics : PCCP|January 15, 2016
Redox potential tuning by redox-inactive cations in nature's water oxidizing catalyst and synthetic analoguesVera Krewald, Frank Neese, Dimitrios A PantazisJournal of Chemical Theory and Computation|August 2, 2018
Challenges in Multireference Perturbation Theory for the Calculations of the g-Tensor of First-Row Transition-Metal ComplexesSaurabh Kumar Singh, Mihail Atanasov, Frank NeeseThe Journal of Chemical Physics|December 14, 2011
Efficient and accurate local single reference correlation methods for high-spin open-shell molecules using pair natural orbitalsAndreas Hansen, Dimitrios G Liakos, Frank NeeseThe 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|February 10, 2021
How Can We Predict Accurate Electrochromic Shifts for Biochromophores? A Case Study on the Photosynthetic Reaction CenterAbhishek Sirohiwal, Frank Neese, Dimitrios A PantazisPageof 54