FAIR-DI e.V.
FAIRmat
NOMAD Laboratory
NOMAD CoE

News

Jul 28, 2016

New NOMAD Publications


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

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.