Response to “Comment on ‘Doubly hybrid density functional xDH-PBE0 from a parameter-free global hybrid model PBE0”’ [J. Chem. Phys. 143, 187101 (2015)]

Comment on "Analyses of bifurcation of reaction pathways on a global reaction route map: A case study of gold cluster Au5" [J. Chem. Phys. 143, 014301 (2015)].

We demonstrate by an example that the search for valley-ridge transition (VRT) points used in the commented paper does not always indicate a bifurcation of a reaction path. This was claimed.

Comment on "Communication: Benzene dimer--the free energy landscape" [J. Chem. Phys. 139, 201102 (2013)].

Comment on “Communication: Benzene dimer—The free energy landscape” [J. Chem. Phys. 139, 201102 (2013)] Ad van der Avoird,1 Rafał Podeszwa,2 Bernd Ensing,3 and Krzysztof Szalewicz4 1Theoretical Chemistry, Institute for Molecules and Materials, Radboud University Nijmegen, Heyendaalseweg 135, 6525 AJ Nijmegen, The Netherlands 2Institute of Chemistry, University of Silesia, Szkolna 9, 40-006 Kato...

Erratum: "Multi-reference approach to the calculation of photoelectron spectra including spin-orbit coupling" [J. Chem. Phys. 143, 074104 (2015)].

Non-empirical improvement of PBE and its hybrid PBE0 for general description of molecular properties.

Imposition of the constraint that, for the hydrogen atom, the exchange energy cancels the Coulomb repulsion energy yields a non-empirical re-parameterization of the Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA) exchange-correlation energy functional, and of the related PBE hybrid (PBE0). The re-parameterization, which leads to an increase of the gradient contribution to ...

Comment on ‘ ‘ Surface diffusion near the points corresponding to continuous phase transitions ’ ’ † J . Chem . Phys .

All material supplied via Aaltodoc is protected by copyright and other intellectual property rights, and duplication or sale of all or part of any of the repository collections is not permitted, except that material may be duplicated by you for your research use or educational purposes in electronic or print form. You must obtain permission for any other use. Electronic or print copies may not ...