Gallery of recent SNIC-enabled highlights

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Rings sliding on a honeycomb network: Adsorption contours, interactions, and assembly of benzene on Cu(111),
(Berland, Einstein, and Hyldgaard) Physical Review B 80, 155431 (2009).
Copyright (2009) by the American Physical Society.

Role of van der Waals bonding in the layered oxide V2O5: First-principles density-functional calculations,
(Londero and Schröder) Physical Review B 82, 054116 (2010).
Copyright (2010) by American Physical Society.

Structure and binding in crystals of cage-like molecules: hexamine and platonic hydrocarbons,
(Berland and Hyldgaard) Journal of Chemical Physics 132, 134705 (2010).

Ab initio structure modelling of complex thin-film oxides: thermodynamical stability of TiC/thin-film alumina,
(Rohrer, Ruberto, and Hyldgaard) Journal of Physics: Condensed Matter 22, 015004 (2010).
Copyright (2010) by IoP.
(Also supplementary materials at the JPCM website and as a direct copy).

Ab initio thermodynamics of deposition growth: surface terminations of CVD titanium carbide and nitride,
(Rohrer and Hyldgaard) Physical Review B 82, 045415 (2010).
Copyright (2010) by American Physical Society.

Temperature stability of intersubband transitions in AlN/GaN quantum wells ,
(Berland, Stattin, Farivar, Sultan, Hyldgaard, Larsson, Wang, Andersson) Applied Physics Letters 97, 043507 (2010).

Understanding adhesion at as-deposited interfaces from ab-initio thermodynamics of deposition growth: CVD alumina on titanium carbide ,
(Rohrer and Hyldgaard) J. Phys.:Condens. Matt. 22, 472001 (2010). Fast track publication.
Copyright (2010) by IoP.
Included on IoP Select.

Effective Elastic Properties of a Molecular Monolayer at a Metal Surface ,
(Sun, Kim, Le, Borck, Berland, Kim, Lu, Luo, Cheng, Einstein, Rahman, Hyldgaard, Bartels) Physical Review B 82, 201410(R) (2010).
Copyright (2010) by the American Physical Society.

Van der Waals effect in weak adsorption affecting trends in adsorption, reactivity, and the view of substrate nobility,
(Kelkkanen, Lundqvist, and Nørskov) Physical Review B 83, 113401 (2011).

Stacking and band structure of van der Waals bonded graphane multilayers ,
(Rohrer and Hyldgaard) Physical Review B 83, 165423 (2011).
Copyright (2011) by the American Physical Society.

Vanadium pentoxide (V2O5): a van der Waals density functional study,
(Londero and Schröder) Computational Physics Communications 182, 1805 (2011).

A van der Waals density functional study of adenine on graphite: Single molecular adsorption and overlayer binding ,
(Berland, Chakarova-Käck, Cooper, Langreth, and Schröder) Journal of Physics:Condensed Matter 23, 135001 (2011).

Do two-dimensional "Noble Gas Atoms" Produce Molecular Honeycombs at a Metal Surface,
(Wyrick, Kim, Sun, Cheng, Lu, Zhu, Berland, Kim, Rotenberg, M. Luo, Hyldgaard, Einstein, Bartels) Nano Letters 11, 2944 (2011).

Relative stability of 6H-SiC(0001) surface terminations and formation of graphene overlayers by Si evaporation ,
(Rohrer, Ziambaras, and Hyldgaard) Submitted to Physical Review B (in 2011).

Graphene Nanogab for Gate Tunable Quantum Coherent Single Molecule Electronics ,
(Bergvall, Berland, Hyldgaard, Kubatkin, and Löfwander) Physical Review B 84, 155451 (2011).
Copyright (2011) by the American Physical Society.

Evaluation of a density functional with account of van derWaals forces using experimental data of H2 physisorption on Cu(111)
(Lee, Kelkkanen, Berland, Andersson, Langreth, Schröder, Lundqvist, and Hyldgaard) Physical Review B 84, 193408 (2011).
Copyright (2011) by the American Physical Society.

Response of the Schockley surface-state to an external electrical field: A density-functional theory study of Cu(111) ,
(Berland, Einstein, Hyldgaard) Physical Review B 85, 035427 (2012).
Copyright (2012) by the American Physical Society.

Revised January 19, 2012 by Per Hyldgaard