Doping-enhanced hyperpolarizabilities of silicon clusters: A global ab initio and density functional theory study of Si10 (Li, Na, K)n (n = 1, 2) clusters

On the Structures of Non-Stoichiometric GanAsm Clusters (5≤ n + m ≤ 8)

(2011) Rémi Marchal et al.   Journal of Computational and Theoretical Nanoscience

Doping effects on the electric response properties of silicon clusters: A global structure–property investigation of AlSi n −1 clusters ( n = 3–10)

(2010) Panaghiotis Karamanis et al.   CHEMICAL PHYSICS LETTERS

Theoretical investigation on the second hyperpolarizabilities of open-shell singlet systems by spin-unrestricted density functional theory with long-range correction: Range separating parameter dependence

(2010) Sean Bonness et al.   CHEMICAL PHYSICS LETTERS

Size and Shape Dependent Second Order Nonlinear Optical Properties of Nanomaterials and Their Application in Biological and Chemical Sensing

(2010) Paresh Chandra Ray   CHEMICAL REVIEWS

On the shape dependence of cluster (hyper)polarizabilities. A combined ab initio and DFT study on large fullerene-like gallium arsenide semiconductor clusters

(2010) Panaghiotis Karamanis et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Long-range corrected density functional theory study on static second hyperpolarizabilities of singlet diradical systems

(2010) Sean Bonness et al.   JOURNAL OF CHEMICAL PHYSICS

Structure and Stability of the Endohedrally Doped (X@CdiSi)i=4,9,12,15,16q=0,±1, X = Na, K, Cl, Br, Nanoclusters

(2010) Elisa Jimenez-Izal et al.   Journal of Physical Chemistry C

Evolution of Properties in Prolate (GaAs)n Clusters

(2010) Panaghiotis Karamanis et al.   Journal of Physical Chemistry C

How large are the microscopic electronic dipole (hyper)polarizabilities of CdnTen bare clusters compared to those of CdnSn and CdnSen? A systematic ab initio study

(2009) Panaghiotis Karamanis et al.   CHEMICAL PHYSICS LETTERS

A global search algorithm of minima exploration for the investigation of low lying isomers of clusters from density functional theory-based potential energy surfaces: The example of Sin (n=3,15) as a test case

(2009) Rémi Marchal et al.   JOURNAL OF CHEMICAL PHYSICS

On the accurate calculation of polarizabilities and second hyperpolarizabilities of polyacetylene oligomer chains using the CAM-B3LYP density functional

(2009) Peter A. Limacher et al.   JOURNAL OF CHEMICAL PHYSICS

Structures and the Electronic Properties of Au19X Clusters (X = Li, Na, K, Rb, Cs, Cu, and Ag)

(2009) Tapan K. Ghanty et al.   Journal of Physical Chemistry C

Fluxionality of gold nanoparticles investigated by Born-Oppenheimer molecular dynamics

(2009) Angelo Vargas et al.   PHYSICAL REVIEW B

Study on structures and electron affinities of small potassium–silicon clusters Si n K (n = 2–8) and their anions with Gaussian-3 theory

(2009) Dong-Sheng Hao et al.   THEORETICAL CHEMISTRY ACCOUNTS

The polarizabilities of small stoichiometric aluminum phosphide clusters AlnPn (n=2–9). Ab initio and density functional investigation

(2008) Panaghiotis Karamanis et al.   CHEMICAL PHYSICS LETTERS

Correlations between bonding, size, and second hyperpolarizability (γ) of small semiconductor clusters: Ab initio study on AlnPn clusters with n=2, 3, 4, 6, and 9

(2008) Panaghiotis Karamanis et al.   JOURNAL OF CHEMICAL PHYSICS

Polarizability evolution on natural and artificial low dimensional binary semiconductor systems: A case study of stoichiometric aluminum phosphide semiconductor clusters

(2008) Panaghiotis Karamanis et al.   JOURNAL OF CHEMICAL PHYSICS

Electric Dipole (Hyper)polarizabilities of Selected X2Y2and X3Y3(X = Al, Ga, In and Y = P, As): III−V Semiconductor Clusters. An ab Initio Comparative Study

(2008) Panaghiotis Karamanis et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A Gaussian-3 Theoretical Study of Small Silicon−Lithium Clusters: Electronic Structures and Electron Affinities of SinLi−(n= 2−8)

(2008) Dongsheng Hao et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Lithium–silicon Si n Li (n = 2–10) clusters and their anions: structures, thermochemistry, and electron affinities

(2008) Ju-Cai Yang et al.   THEORETICAL CHEMISTRY ACCOUNTS

Alkali-Metal-Induced Enhancement of Hydrogen Adsorption in C60Fullerene:  Anab InitioStudy

(2007) K. R. S. Chandrakumar et al.   NANO LETTERS