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This work presents a Generalized Born model for the computation of the electrostatic component of solvation energies which is based on volume integration. An analytic masking function is introduced to remove Coulombic singularities. This approach leads to analytic formulae for the computation of Born radii, which are differentiable to arbitrary order, and(More)
We apply a recently published method of text-based molecular similarity searching (LINGO) to standard data sets for the purpose of quantifying the accuracy of the approach. Our implementation is based on a pattern-matching finite state machine (FSM) which results in fast search times. The accuracy of LINGO is demonstrated to be comparable to that of a(More)
The optimal overlap between two molecular structures is a useful measure of shape similarity. However, it usually requires significant computation. This work describes the design of shape-fingerprints: binary bit strings that encode molecular shape. Standard measures of similarity between two shape-fingerprints are shown to be an excellent surrogate for(More)
The structure of the alkylzinc-tetramethylethyl-enediamine (TMEDA) cluster cation 3 has been determined in the gas phase by a combination of tandem mass spectrometry, infrared multiphoton dissociation (IRMPD) spectroscopy, and DFT calculations. Both sets of experimental results establish the existence of a strongly stabilizing interaction of TMEDA with the(More)
In the tight-binding source and sink potential model of transmission in single-molecule pi-conjugated conductors, vanishing of the opacity polynomial defines a necessary condition for zero conductance at a given energy. Theorems are given for calculating opacity polynomials of composite devices in terms of opacity and characteristic polynomials of the(More)
Organozinc iodides, useful for the synthesis of nonproteinogenic amino acids, are investigated in the gas phase by a combination of electrospray (ESI)-MS/MS, accurate ion mass measurements, and infrared multiphoton dissociation (IRMPD) spectroscopy employing a free electron laser. ESI allowed the full characterization of a set of dimethylformamide(More)
The source and sink potential model is used to predict the existence of omni-conductors (and omni-insulators): molecular conjugated π systems that respectively support ballistic conduction or show insulation at the Fermi level, irrespective of the centres chosen as connections. Distinct, ipso, and strong omni-conductors/omni-insulators show Fermi-level(More)