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Group 12 dihalides: structural predilections from gases to solids.
Connections between the structures of Group 12 dihalides in their vapor and crystal phases are sought and discussed. The molecular structures of all monomers and dimers (MX(2): M=Zn, Cd, Hg and X=F,Expand
Halogen bonding in DNA base pairs.
Halogen bonding (R-X···Y) is a qualitative analogue of hydrogen bonding that may prove useful in the rational design of artificial proteins and nucleotides. We explore halogen-bonded DNA base pairsExpand
Tuning sigma-holes: charge redistribution in the heavy (group 14) analogues of simple and mixed halomethanes can impose strong propensities for halogen bonding.
Halogen bonding between halide sites (in substituted organic molecules or inorganic halides) and Lewis bases is a rapidly progressing area of exploration. Investigations of this phenomenon haveExpand
Influence of endohedral confinement on the electronic interaction between He atoms: a He2@C20H20 case study.
The electronic interaction between confined pairs of He atoms in the C(20)H(20) dodecahedrane cage is analyzed. The He-He distance is only 1.265 A, a separation that is less than half the He-HeExpand
The many ways to have a quintuple bond.
The existence and persistence of five-fold (quintuple) bonding in isomers of model RMMR molecules of quite different geometry are examined theoretically. The molecules studied are RMMR, with R = H,Expand
The weak helps the strong: sigma-holes and the stability of MF(4)·base complexes.
Bonding interactions between an electron-deficient region (a sigma-hole) on M and electron donors in MF4-Base complexes, where M = C, Si, Ge, Sn, and Pb, are examined and rationalized. TheseExpand
Dynamical behavior of boron clusters.
Several of the lowest energy structures of small and medium sized boron clusters are two-dimensional systems made up of a pair of concentric rings. In some cases, the barriers to the rotation of oneExpand
Isomerization energy decomposition analysis for highly ionic systems: case study of starlike E5Li7(+) clusters.
The most stable forms of E(5)Li(7)(+) (E = Ge, Sn, and Pb) have been explored by means of a stochastic search of their potential-energy surfaces by using the gradient embedded genetic algorithmExpand
CBe5E- (E = Al, Ga, In, Tl): planar pentacoordinate carbon in heptaatomic clusters.
A series of clusters with the general formula CBe(5)E(-) (E = Al, Ga, In, Tl) are theoretically shown to have a planar pentacoordinate carbon atom. The structures show a simple and rigid topologicalExpand
Halogen bonding: unifying perspectives on organic and inorganic cases.
We find for distinct classes of halogen bonded complexes (MF3-X···Y) that the ab initio BSSE-corrected binding energies (ΔE) and enthalpies (ΔH) are predicted by functions of the form y = A/r(n) + C.Expand