3-Furaldehyde (3FA) was isolated in an argon matrix at 12 K and studied using FTIR spectroscopy and quantum chemistry. The molecule has two conformers, with trans and cis orientation of the O=C-C=C dihedral angle. At the B3LYP/6-311++G(d,p) level of theory, the trans form was computed to be ca. 4 kJ mol(-1) more stable than the cis form. The relative stability of the two conformers was explaine...

We investigate nonlocal-interaction energies on the space of probability measures. We establish sharp conditions for the existence of minimizers for a broad class of nonlocalinteraction energies. The condition is closely related to the notion of H-stability of pairwise interaction potentials in statistical mechanics. Our approach uses the direct method of calculus of variations.

We investigate nonlocal-interaction energies on the space of probability measures. We establish sharp conditions for the existence of minimizers for a broad class of nonlocalinteraction energies. The condition is closely related to the notion of H-stability of pairwise interaction potentials in statistical mechanics. Our approach uses the direct method of calculus of variations.

Regarding the laser-driven acceleration of charged particles in photonic systems, a central unmet challenge is the achievement of simultaneous transverse and longitudinal stability at nonultrarelativistic energies. At such energies, Earnshaw's theorem [S. Earnshaw, Trans. Cambridge Philos. Soc. 7, 97 (1842)] indicates that a synchronous accelerating wave gives a defocusing effect. We present a ...

Stability of the π-π stacking interactions in the Ben||N-substituted-coronene complexes was studied using the computational quantum chemistry methods (where Ben is benzene and || denotes π-π stacking interaction, and N-substituted-coronene is coronene molecule which substituted with different number of N atoms). The results reveal simultaneous effects of structure and number of Heteroatom on th...

The clustering energies and geometries of the H2CN • MN2 (w = 1, 2 and 3) species have been determined by ab initio SCF calculations with the 4-31G basis set. The calculated clustering energies are in good agreement with the experimentally estimated heats of formation of the corresponding clusters. The stability of various conformers has been studied in terms of localized orbitals and charge di...

in this paper, we propose a novel method for fully automatic detection and tracking of human heads and faces in video sequences. the proposed algorithm consists of two modules: a face detection module and a face tracking module. the detection module, detects the face region and approximates it with an ellipse at the first frame using a modified version of adaboost cascaded classifier. the detec...