47 citations · 53 across the 4 of their papers we have counts for
5 papers
Dramatic relativistic and magnetic Breit effects for the superheavy reaction Og + 3Ts -> OgTs: Prediction of atomization energy and the existence of the superheavy octahedral Oganesson hexatennesside OgTs
Gulzari Malli, Martin Siegert, Luiz Guilherme M De Macedo +1
Our gargantuan ab initio all-electron fully relativistic Dirac-Fock (DF), nonrelativistic (NR) Hartree-Fock(HF) and Dirac-Fock-Breit-Gaunt(DFBG) molecular SCF calculations for the…
Noncovalent Interactions in Density-Functional Theory
Gino A. DiLabio, Alberto Otero-de-la-Roza
Non-covalent interactions are essential in the description of soft matter, including materials of technological importance and biological molecules. In density-functional theory, c…
Extension of the B3LYP - Dispersion-Correcting Potential Approach to the Accurate Treatment of both Inter- and Intramolecular Interactions
Gino A. DiLabio, Mohammad Koleini, Edmanuel Torres
We recently showed that dispersion-correcting potentials (DCPs), atom-centered Gaussian-type functions developed for use with B3LYP (J. Phys. Chem. Lett. 2012, 3, 1738-1744) greatl…
Dangling-bond charge qubit on a silicon surface
Lucian Livadaru, Peng Xue, Zahra Shaterzadeh-Yazdi +5
Two closely spaced dangling bonds positioned on a silicon surface and sharing an excess electron are revealed to be a strong candidate for a charge qubit. Based on our study of the…
Controlled Coupling and Occupation of Silicon Atomic Quantum Dots
M. Baseer Haider, Jason L Pitters, Gino A. DiLabio +3
It is discovered that the zero-dimensional character of the silicon atom dangling bond (DB) state allows controlled formation and occupation of a new form of quantum dot assemblies…