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Inorganic Chemistry|January 23, 2010
Calibration of scalar relativistic density functional theory for the calculation of sulfur K-edge X-ray absorption spectraSerena Debeer George, Frank NeeseThe Journal of Physical Chemistry. A|April 12, 2012
Improved correlation energy extrapolation schemes based on local pair natural orbital methodsDimitrios G Liakos, Frank NeeseJournal of Computational Chemistry|April 3, 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 NeeseInorganic Chemistry|October 24, 2001
MCD C-Term Signs, Saturation Behavior, and Determination of Band Polarizations in Randomly Oriented Systems with Spin S >/= (1)/(2). Applications to S = (1)/(2) and S = (5)/(2)Frank Neese, Edward I. SolomonJournal of Computational Chemistry|March 25, 2021
Comparison of many-particle representations for selected-CI I: A tree based approachVijay Gopal Chilkuri, Frank NeeseThe Journal of Chemical Physics|October 14, 2024
Assessment of the similarity-transformed equation of motion (STEOM) for open-shell organic and transition metal moleculesMarcos Casanova-Páez, Frank NeeseJournal of Chemical Theory and Computation|November 18, 2015
Is It Possible To Obtain Coupled Cluster Quality Energies at near Density Functional Theory Cost? Domain-Based Local Pair Natural Orbital Coupled Cluster vs Modern Density Functional TheoryDimitrios G Liakos, Frank NeeseJournal of Chemical Theory and Computation|November 26, 2015
Revisiting the Atomic Natural Orbital Approach for Basis Sets: Robust Systematic Basis Sets for Explicitly Correlated and Conventional Correlated ab initio Methods?Frank Neese, Edward F ValeevAngewandte Chemie (International Ed. in English)|October 8, 2020
Reversible Silylium Transfer between P-H and Si-H DonorsRoman G Belli, Dimitrios A Pantazis, Robert McDonald, et al.Journal of Chemical Theory and Computation|December 4, 2015
Critical Role of the Correlation Functional in DFT Descriptions of an Agostic Niobium ComplexDimitrios A Pantazis, John E McGrady, Feliu Maseras, et al.Pageof 61