NOMAD Publications

2016

Reproducibility in density functional theory calculations of solids, Kurt Lejaeghere et al. (2016) Science 351(6280) aad3000-1 - aad3000-7; DOI: 10.1126/science.aad3000

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

Towards a Common Format for Computational Materials Science Data, Luca M. Ghiringhelli, Christian Carbogno, Sergey Levchenko, Fawzi Mohamed, Georg Huhs, Martin Lueders, Micael Oliveira, and Matthias Scheffler (2016) Psi-k Scientific Highlight Of The Month, July No. 131 (Open access)

Performance of a modified hybrid functional in the simultaneous description of stoichiometric and reduced TiO2 polymorphs, K.C. Ko, O. Lamiel-Garcia, J.Y. Lee, F. Illas  (2016) Phys. Chem. Chem. Phys. 18, 12357-12367; DOI: 10.1039/C6CP00912C

The contact of graphene with Ni(111) surface: description by modern dispersive forces approaches, H. Muñoz-Galán, F. Viñes, J. Gebhardt, A. Görling, F. Illas (2016) Theor. Chem. Acc. 135, 165; DOI: 10.1007/s00214-016-1925-6

Single oxygen vacancies of (TiO2)35 as a prototype reduced nanoparticle: implication for photocatalytic activity, S. Kim, K.C. Ko, J.Y. Lee, F. Illas (2016) Phys. Chem. Chem. Phys. 18, 23755-23762; DOI: 10.1039/C6CP04515D

Comparing the catalytic activity of the water gas shift reaction on Cu(321) and Cu(111) surfaces: Step sites do not always enhance the overall reactivity, H. Prats, P. Gamallo, F. Illas, R. Sayos (2016) J. Catal. 342, 75-83; DOI: 10.1016/j.jcat.2016.07.013

Making the most of materials computations (Perspective article), K. S. Thygesen and K. W. Jacobsen (2016) Science 354, 180-181; DOI: 10.1126/science.aah4776

2017

The Atomic Simulation Environment — A Python library for working with atoms, Ask Hjorth Larsen, Jens Jørgen Mortensen, Jakob Blomqvist et al. (2017) Psi-k Scientific Highlight Of The Month Jan 2017 No. 134 (Open access)

Uncovering structure-property relationships of materials by subgroup discovery, Bryan R Goldsmith, Mario Boley, Jilles Vreeken, Matthias Scheffler and Luca M Ghiringhelli (2017) New J. Phys. 19 013031 doi:10.1088/1367-2630/aa57c2 (Open access)

Learning physical descriptors for materials science by compressed sensing, Luca M Ghiringhelli, Jan Vybiral, Emre Ahmetcik, Runhai Ouyang, Sergey V Levchenko, Claudia Draxl and Matthias Scheffler (2017) New J. Phys. 19 023017 doi:10.1088/1367-2630/aa57bf (Open access)

Mixture of Clustered Bayesian Neural Networks for Modeling Friction Processes at the Nanoscale, M. A. Zaidan, F. F. Canova, L. Laurson, and A. S. Foster, (2017) J Chem Theory Comput 13, 3; DOI: 10.1021/acs.jctc.6b00830

Global optimisation of hydroxylated silica clusters: A cascade Monte Carlo Basin Hopping approach, A. Cuko, A. Macià, M. Calatayud, S. T. Bromley (2017) Computational and Theoretical Chemistry, 1102, 38–43; DOI: 10.1016/j.comptc.2016.12.030

Predicting size-dependent emergence of crystallinity in nanomaterials: titania nanoclusters versus nanocrystals, O. Lamiel-Garcia, A. Cuko, M. Calatayud, F. Illas, S. T. Bromley (2017) Nanoscale 9, 1049-1058; DOI: 10.1039/C6NR05788H (Open access)

Adsorption and dissociation of molecular hydrogen on orthorhombic beta-Mo2C and cubic delta-MoC (001) surfaces, S. Posada-Pérez, F. Viñes, R. Valero, J.A. Rodriguez, F. Illas (2017) Surf. Sci. 656, 24-32; DOI: 10.1016/j.susc.2016.10.001 (Open access)

Adding Pieces to the CO/Pt(111) Puzzle: The Role of Dispersion, P. Janthon, F. Viñes, J. Sirijaraensre, J. Limtrakul, F. Illas (2017) J. Phys. Chem. C DOI: 10.1021/acs.jpcc.7b00365

Systematic study of the effect of HSE functional internal parameters on the electronic structure and band gap of a representative set of metal oxides, F. Viñes, O. Lamiel-Garcia, K.C. Ko, J.Y. Lee, F. Illas (2017) J. Comput. Chem. 38, 523–529; DOI: 10.1002/jcc.24744 

Electronic structure of stoichiometric and reduced ZnO from periodic relativistic all electron hybrid density functional calculations using numeric atom-centered orbitals, F. Viñes, F. Illas (2017) J. Comput. Chem. 38, 523–529; DOI: 10.1002/jcc.24705

Predicting core level binding energies shifts: Suitability of the projector augmented wave approach as implemented in VASP, N.P. Bellafont, F. Viñes, W. Hieringer, F. Illas (2017) J. Comput. Chem. 38, 518–522; DOI: 10.1002/jcc.24704

Matildite versus schapbachite: First-principles investigation of the origin of photoactivity in AgBiS2, F. Viñes, M. Bernechea, G. Konstantatos, F. Illas (2017) Phys. Rev. B 94, 235203; DOI:10.1103/PhysRevB.94.235203

Predicting Ground-State Configurations and Electronic Properties of the Thermoelectric Clathrates Ba8AlxSi46–x and Sr8AlxSi46–x, M. Troppenz, S. Rigamonti and C. Draxl (2017) 29(6), 2414-2424 DOI: 10.1021/acs.chemmater.6b05027

Band structure engineered layered metals for low-loss plasmonics, M. Gjerding and K. S. Thygesen (2017) Nature Communication (2017) 15133, DOI: 10.1038/ncomms15133 (Open access)

Ab Initio Green-Kubo Approach for the Thermal Conductivity of Solids, C. Carbogno, R. Ramprasad, M. Scheffler (2017) Physics Review Letters 118, 175901; DOI: 10.1103/PhysRevLett.118.175901 (Open access)