Concepedia

Accurate and feasible computations of structural and magnetic properties of large free radicals: The PBE0/N07D model

Vincenzo Barone, Paola Cimino

Chemical Physics Letters · 2008 · 118 citations · 30 references

DOI

Concepts

References

30

Toward reliable density functional methods without adjustable parameters: The PBE0 model

Carlo Adamo, Vincenzo Barone · The Journal of Chemical Physics · 1999 · 18.9K citations

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The influence of polarization functions on molecular orbital hydrogenation energies

P. C. Hariharan, John A. Pople · Theoretical Chemistry Accounts · 1973 · 15.7K citations

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Optimization of Gaussian-type basis sets for local spin density functional calculations. Part I. Boron through neon, optimization technique and validation

Nathalie Godbout, Dennis R. Salahub, Jan Andzelm et al. · Canadian Journal of Chemistry · 1992 · 3K citations

, , +14

Anharmonic vibrational properties by a fully automated second-order perturbative approach

Vincenzo Barone · The Journal of Chemical Physics · 2004 · 1.6K citations

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<i>Ab initio</i> molecular dynamics: Propagating the density matrix with Gaussian orbitals

H. Bernhard Schlegel, John M. Millam, Srinivasan S. Iyengar et al. · The Journal of Chemical Physics · 2001 · 609 citations · Full text

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