Jul 28, 2016

New NOMAD Publications


New NOMAD publications from Francesc Illas and Stefan Bromley at the Universitat de Barcelona.

Posted by: kylie

Four publications have been recently published:

Magnetic Coupling Constants in Three Electrons Three Centers Problems from Effective Hamiltonian Theory and Validation of Broken Symmetry-Based Approaches, Daniel Reta, Ibério de P. R. Moreira and Francesc Illas (2016) J. Chem. Theory Comput. 12, 3228−3235; DOI: 10.1021/acs.jctc.6b00413

Highly Active Au/δ-MoC and Cu/δ-MoC Catalysts for the Conversion of CO2: The Metal/C Ratio as a Key Factor Defining Activity, Selectivity, and Stability, Sergio Posada-Pérez, Pedro J. Ramírez, Jaime Evans, Francesc Viñes, Ping Liu, Francesc Illas and José A. Rodriguez (2016) J. Am. Chem. Soc., 138, 8269−8278; DOI: 10.1021/jacs.6b04529

Effect of Size and Structure on the Ground-State and Excited-State Electronic Structure of TiO2 Nanoparticles, Daeheum Cho, Kyoung Chul Ko, Oriol Lamiel-García, Stefan T. Bromley, Jin Yong Lee and Francesc Illas (2016) DOI: 10.1021/acs.jctc.6b00519

The contact of graphene with Ni(111) surface: description by modern dispersive forces approaches, Helena Muñoz‑Galán, Francesc Viñes, Julian Gebhardt, Andreas Görling and Francesc Illas (2016) Theor Chem Acc 135:165; DOI 10.1007/s00214-016-1925-6

We'll update our publications page as new articles are published.