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The Journal of Chemical Physics|July 25, 2018
Accurate spin-densities based on the domain-based local pair-natural orbital coupled-cluster theoryMasaaki Saitow, Frank NeeseInorganic Chemistry|July 15, 2015
Distal Histidine Modulates the Unusual O-Binding of Nitrite to Myoglobin: Evidence from the Quantum Chemical Analysis of EPR ParametersMahesh Sundararajan, Frank NeeseJournal 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. SolomonFaraday Discussions|February 17, 2011
What is not required to make a single molecule magnetFrank Neese, Dimitrios A PantazisJournal of Chemical Theory and Computation|December 1, 2015
All-Electron Scalar Relativistic Basis Sets for the LanthanidesDimitrios A Pantazis, Frank NeeseJournal 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 54