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13 papers · 1 filter
Metal-Organic Superlattices Induced by Long-Range Repulsive Interactions on a Metal Surface
Zechao Yang, Christian Lotze, Katharina J. Franke +1
Chains of Na atoms and dicyanovinyl-quinquethiophene (DCV5T-Me2) molecules with ionic bonds form a superlattice on Au(111). Through a detailed analysis of the interchain distances…
State-specific Enrichment of Chiral Conformers with Microwave Spectroscopy
Cristóbal Pérez, Amanda L. Steber, Anna Krin +1
An interesting class of molecules is that in which the molecules do not possess a stereogenic center but can become chiral due to their spatial arrangement. These molecules can be…
Analytic gradients for spin multiplets in natural orbital functional theory
Ion Mitxelena, Mario Piris
Analytic energy gradients with respect to nuclear motion are derived for non-singlet compounds in the natural orbital functional theory. We exploit the formulation for multiplets i…
Singling Out Dynamic and Nondynamic Correlation
Mireia Via-Nadal, Mauricio Rodríguez-Mayorga, Eloy Ramos-Cordoba +1
The correlation part of the pair density is separated into two components, one of them being predominant at short electronic ranges and the other at long ranges. The analysis of th…
Performance of the NOF-MP2 method in hydrogen abstraction reactions
Xabier Lopez, Mario Piris
The recently proposed natural orbital functional second-order Møller-Plesset (NOF-MP2) method is capableof achieving both dynamic and static correlation even for those systems with…
Local descriptors of dynamic and nondynamic correlation
Eloy Ramos-Cordoba, Eduard Matito
Quantitatively accurate electronic structure calculations rely on the proper description of electron correlation. A judicious choice of the approximate quantum chemistry method dep…