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Angewandte Chemie (International Ed. in English)|May 30, 2026
On the Ability of Bismuth to Couple Weakly Coordinating AnionsLucas Mele, Reena Balhara, Dimitrios A Pantazis, et al.Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|October 16, 2025
Accurate Calculation of Electron Paramagnetic Resonance Parameters for Molybdenum CompoundsMaria Drosou, Iris Wehrung, Dimitrios A Pantazis, et al.Dalton Transactions (Cambridge, England : 2003)|May 5, 2020
Accurate computed spin-state energetics for Co(iii) complexes: implications for modelling homogeneous catalysisSamuel E Neale, Dimitrios A Pantazis, Stuart A MacgregorProceedings of the National Academy of Sciences of the United States of America|May 12, 2025
Microscopic basis of reaction center modulation in PsbA variants of photosystem IISinjini Bhattacharjee, Igor Gordiy, Abhishek Sirohiwal, et al.Journal of Chemical Theory and Computation|November 27, 2015
Interplay of Correlation and Relativistic Effects in Correlated Calculations on Transition-Metal Complexes: The (Cu2O2)(2+) Core RevisitedDimitrios G Liakos, Frank NeeseJournal of Chemical Theory and Computation|January 28, 2025
Core-Excited States for Open-Shell Systems in Similarity-Transformed Equation-of-Motion TheoryMarcos Casanova-Páez, Frank NeeseJournal of Computational Chemistry|January 1, 2020
Effect of the Solute Cavity on the Solvation Energy and its Derivatives within the Framework of the Gaussian Charge SchemeMiquel Garcia-Ratés, Frank NeeseInorganic Chemistry|October 24, 2001
Calculation of Zero-Field Splittings, g-Values, and the Relativistic Nephelauxetic Effect in Transition Metal Complexes. Application to High-Spin Ferric ComplexesFrank Neese, Edward I. SolomonJournal of Chemical Theory and Computation|April 22, 2021
Comparison of Many-Particle Representations for Selected Configuration Interaction: II. Numerical Benchmark CalculationsVijay Gopal Chilkuri, Frank NeeseJournal of Chemical Theory and Computation|November 18, 2015
Domain Based Pair Natural Orbital Coupled Cluster Studies on Linear and Folded Alkane ChainsDimitrios G Liakos, Frank NeesePageof 61