Quantum capping potentials

G. A. DiLabio, M. M. Hurley and P. A. Christiansen, Simple one-electron quantum capping potentials for use in hybrid QM/MM studies of biological molecules, J. Chem. Phys., 116 (2002) 9578-9584. 

First attempts to saturate dangling bonds by effective potentials (quantum capping potentials) were performed by DiLabio et al. [390, 391, 396] based on analytical effective core potentials of the Goedecker type [397, 398]. In line with... 

Moon S, Christiansen PA, DiLabio GA (2004) Quantum capping potentials with point charges a simple QM/MM approach for the calculation of large-molecule NMR shielding tensors. J Chem Phys 120 9080-9086... 

Jardillier N, Goursot A (2008) One-electron quantum capping potential for hybrid QM/MM studies of silicate molecules and solids. Chem Phys Lett 454 65-69... 

Ohnishi YY et al (2008) Frontier orbital consistent quantum capping potential (FOC-QCP) for bulky ligand of transition metal complexes. J Phys Chem A 112 1946-1955... 

DiLabio GA, Wolkow RA, Johnson ER (2005) Efficient silicon surface and cluster modeling using quantum capping potentials. J Chem Phys 122 5... 

Dirig AC, Schiffmann C, Sebastiani D (2011) Specific quantum mechanical/molecular mechanical capping-potentials for biomolecular functional groups. J Chem Phys 135 214,107... 

Komin S, Sebastian D (2009) Optimization of capping potentials for spectioscopic parameters in hybrid quantum mechanical/mechanical modeling calculations. J Chem Theory Comput 5 1490-1498... 

Because the Hamiltonian of any central potential quantum system, H p/ commutes with the operators and H, they also have common eigenfunctions, including the situation of confinement by elliptical cones. Although Ref. [8] focused on the hydrogen atom. Ref. [1] included the examples of the free particle confined by elliptical cones with spherical caps, and the harmonic oscillator confined by elliptical cones. They all share the angular momentum eigenfunctions of Eqs. (98-101), which were evaluated in Ref. [8] and could be borrowed immediately. Their radial functions and their... 

A considerable interest in strongly luminescing thiol-capped II-VI semiconductor nanocrystals (NCs) is stimulated by their potential applications in bio-imaging and labelling, photovoltaics, LEDs, FRET-based devices, nanophotonic structures, etc. Recently, thiol-capped ZnSe NCs have been reported to be successfully synthesized [1,2]. As-prepared ZnSe NCs demonstrate a weak whitish-blue photoluminescence (PL) related mainly to radiative recombination via trap states. However, the PL quantum yield can be significantly increased by a post-preparative photochemical treatment of the NCs [1]. 

Sharma, S. N., Sharma, H., Singh, G. and Shivaprasad, S. M. (2008) Studies of Interaction of Amines with TOPO/TOP Capped CdSe Quantum Dots Role of Crystalhte Size and Oxidation Potential. Mater. Chem. Phys., 110,471-80. 

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