A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions.

Keywords

Thermochemistry, Density functional theory, Non-covalent interactions, Chemistry, Transition metal

References

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• Performance of density functional theory for 3d transition metal-containing complexes: utilization of the correlation consistent basis sets.José Manuel Sánchez Ron — 2009
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• Theoretical study of the importance of the spectator groups on the hydrolysis of phosphate triesters.José R. Mora, Anthony J. Kirby, Faruk Nome — 2012
• Assessment and validation of density functional approximations for iron carbide and iron carbide cation.David R. Selviah — 2013
• Useful lower limits to polarization contributions to intermolecular interactions using a minimal basis of localized orthogonal orbitals: theory and analysis of the water dimer.Angel Gonzalo — 2013
• Single-ion magnetic anisotropy and isotropic magnetic couplings in the metal-organic framework Fe2(dobdc).Susilo Adi Widayanto, Yusuf Umardani, Alva Edy Tantowi — 2013
• On the addition of aryl radicals to graphene: the importance of nonbonded interactions.Michael Gregg, Billy Haines — 2013
• Gas phase UV spectrum of a Cu(II)-bis(benzene) sandwich complex: experiment and theory.Elisa Sirombo — 2014
• Density Functional Theory Study on the Formation of Reactive Benzoquinone Imines by Hydrogen AbstractionKlaus R. Scherpe — 2015
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• Accurate Surface Chemistry beyond the Generalized Gradient Approximation: Illustrations for Graphene Adatoms.María Dolores Almazán Ramos — 2013
• Self-consistent Formulation of Constricted Variational Density Functional Theory with Orbital Relaxation. Implementation and Applications.James W. Underhill — 2013
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• Distinguishing Protonation States of Histidine Ligands to the Oxidized Rieske Iron-Sulfur Cluster through (15) N Vibrational Frequency Shifts.María del Carmen Simón Palmer — 2016
• Benchmark Energetic Data in a Model System for Grubbs II Metathesis Catalysis and Their Use for the Development, Assessment, and Validation of Electronic Structure Methods.Лукашенко Марианна Анатольевна — 2009

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