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- Christos S. Garoufalis, Aristides D. Zdetsis, Stefan Grimme
- Physical review letters
- 2001

Using state of the art time-dependent density functional theory and multireference second-order perturbation theory, we have accurately calculated (within 0.3 eV) in real space the optical gap ofâ€¦ (More)

- Aristides D. Zdetsis
- The Journal of chemical physics
- 2007

The structural, electronic, vibrational, optical, magnetic, and aromatic characteristics of Si(n), Si(n) (1-), Si(n) (2-), and Si(n) (1+), clusters have been calculated very accurately with a varietyâ€¦ (More)

- Aristides D. Zdetsis
- The Journal of chemical physics
- 2007

It is shown by ab initio calculations, based on density functional (DFT/B3LYP), and high level coupled-cluster [CCSD(T)] and quadratic CI [QCISD(T)] methods, that flat aromatic silicon structuresâ€¦ (More)

- Aristides D. Zdetsis
- The Journal of chemical physics
- 2007

Silicon clusters of 5 up to 13 atoms, Si(n), n=5-13, and their dianions are studied in the light of an anticipated analogy with the corresponding isoelectronic boranes suggested recently by Zdetsisâ€¦ (More)

- Christos S. Garoufalis, Aristides D. Zdetsis
- Physical chemistry chemical physics : PCCP
- 2006

We report accurate high level calculations of the optical gap and absorption spectrum of small Si nanocrystals, with hydrogen and oxygen at the surface. Our calculations have been performed in theâ€¦ (More)

- Aristides D. Zdetsis
- The journal of physical chemistry. A
- 2009

Mixed metal-semiconductor clusters of the form Bi2Si(n-2) and Bi2Ge(n-2), n = 3-8, 12, are studied theoretically by ab initio methods including density functional theory with the hybrid B3LYPâ€¦ (More)

- Aristides D. Zdetsis
- The Journal of chemical physics
- 2009

It is illustrated here by ab initio calculations based on density functional theory and other high level methods that the high stability of the icosahedral Sn(12) (2-) dianion known asâ€¦ (More)

- Aristides D. Zdetsis
- The Journal of chemical physics
- 2009

The extent and depth of the so-called boron connection suggested recently by the present author [J. Chem. Phys. 128, 184305 (2008)] for the Si(n-2)C(2)H(2)-C(2)B(n-2)H(n) isovalent species [followingâ€¦ (More)

- Aristides D. Zdetsis
- The Journal of chemical physics
- 2011

It is predicted by accurate density functional and coupled-cluster theory that planar [Si(5)C](2-) and [Si(5)C](1-) rings can be stabilized by flat pentacoordinate carbon-silicon bonds. The energyâ€¦ (More)

- Aristides D. Zdetsis
- The journal of physical chemistry. A
- 2008

The structural and electronic characteristics of the Si2C2H2 and Si2C2 clusters are studied by ab initio calculations based on coupled cluster and density functional theory using the hybrid B3LYPâ€¦ (More)