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- Jussi Enkovaara, Carsten Rostgaard, +33 authors Karsten W. Jacobsen
- Journal of physics. Condensed matter : an…
- 2010

Electronic structure calculations have become an indispensable tool in many areas of materials science and quantum chemistry. Even though the Kohn-Sham formulation of the density-functional theory (DFT) simplifies the many-body problem significantly, one is still confronted with several numerical challenges. In this article we present the projector… (More)

- Michael Walter, Jaakko Akola, +6 authors Hannu Häkkinen
- Proceedings of the National Academy of Sciences…
- 2008

Synthesis, characterization, and functionalization of self-assembled, ligand-stabilized gold nanoparticles are long-standing issues in the chemistry of nanomaterials. Factors driving the thermodynamic stability of well documented discrete sizes are largely unknown. Herein, we provide a unified view of principles that underlie the stability of particles… (More)

- Olga Lopez-Acevedo, H. Tsunoyama, Tatsuya Tsukuda, Hannu Häkkinen, Christine M Aikens
- Journal of the American Chemical Society
- 2010

Structural, electronic, and optical properties of the thiolate-protected Au(38)(SR)(24) cluster are studied by density-functional theory computations (R = CH(3) and R = C(6)H(13)) and by powder X-ray crystallography (R = C(12)H(25)). A low-energy structure which can be written as Au(23)@(Au(SR)(2))(3)(Au(2)(SR)(3))(6) having a bi-icosahedral core and a… (More)

- Olga Lopez-Acevedo, Katarzyna A Kacprzak, Jaakko Akola, Hannu Häkkinen
- Nature chemistry
- 2010

Finely dispersed nanometre-scale gold particles are known to catalyse several oxidation reactions in aerobic, ambient conditions. The catalytic activity has been explained by various complementary mechanisms, including support effects, particle-size-dependent metal-insulator transition, charging effects, frontier orbital interactions and geometric… (More)

- Eero Hulkko, Olga Lopez-Acevedo, +4 authors Hannu Häkkinen
- Journal of the American Chemical Society
- 2011

Optical absorption of a gold nanocluster of 102 Au atoms protected by 44 para-mercaptobenzoic acid (p-MBA) ligands is measured in the range of 0.05-6.2 eV (mid-IR to UV) by a combination of several techniques for purified samples in solid and solution phases. The results are compared to calculations for a model cluster Au(102)(SMe)(44) based on the… (More)

- Jens S. Hummelshøj, David D. Landis, +105 authors Tejs Vegge
- The Journal of chemical physics
- 2009

We present a computational screening study of ternary metal borohydrides for reversible hydrogen storage based on density functional theory. We investigate the stability and decomposition of alloys containing 1 alkali metal atom, Li, Na, or K (M(1)); and 1 alkali, alkaline earth or 3d/4d transition metal atom (M(2)) plus two to five (BH(4))(-) groups, i.e.,… (More)

- Jouko Lehtomäki, Ilja Makkonen, Miguel A. Caro, Ari Harju, Olga Lopez-Acevedo
- The Journal of chemical physics
- 2014

We present a computational scheme for orbital-free density functional theory (OFDFT) that simultaneously provides access to all-electron values and preserves the OFDFT linear scaling as a function of the system size. Using the projector augmented-wave method (PAW) in combination with real-space methods, we overcome some obstacles faced by other available… (More)

- Steven M. Swasey, Leonardo Andrés Espinosa Leal, Olga Lopez-Acevedo, James G. Pavlovich, Elisabeth G. Gwinn
- Scientific reports
- 2015

Metal ion interactions with DNA have far-reaching implications in biochemistry and DNA nanotechnology. Ag(+) is uniquely interesting because it binds exclusively to the bases rather than the backbone of DNA, without the toxicity of Hg(2+). In contrast to prior studies of Ag(+) incorporation into double-stranded DNA, we remove the constraints of Watson-Crick… (More)

- Miguel A. Caro, Siyuan Zhang, +5 authors Tomi Laurila
- Journal of physics. Condensed matter : an…
- 2015

We present a computational study of spontaneous polarization and piezoelectricity in Sc(x)Al(1-x)N alloys in the compositional range from x = 0 to x = 0.5, obtained in the context of density functional theory and the Berry-phase theory of electric polarization using large periodic supercells. We report composition-dependent values of piezoelectric… (More)

- Olga Lopez-Acevedo, Jérémie Roland, Nicolas J. Cerf
- Quantum Information & Computation
- 2008

A quantum walk, i.e., the quantum evolution of a particle on a graph, is termed scalar if the internal space of the moving particle (often called the coin) has dimension one. Here, we study the existence of scalar quantum walks on Cayley graphs, which are built from the generators of a group. After deriving a necessary condition on these generators for the… (More)