Bonding and anti-bonding modes of plasmon coupling effects are numerically investigated in TiO2-Ag core-shell nano dimers. First, splitting phenomena of the coupled anti-bonding modes are observed under the longitudinal polarization when the distance between the monomers decreases to a certain level. Second, one of the split resonance modes is identified to be formed by the dipole anti-bonding ...

The absorption spectra and excited state dipole moments of four differently substituted fulvenes have been investigated both experimentally and computationally. The results reveal that the excited state dipole moment of fulvenes reverses in the first excited singlet state when compared to the ground state. The oppositely polarized electron density distributions, which dominate the ground state ...

Todd Karin, ∗ Xiayu Linpeng, ∗ M.M. Glazov, M.V. Durnev, E.L. Ivchenko, Sarah Harvey, Ashish K. Rai, Arne Ludwig, Andreas D. Wieck, and Kai-Mei C. Fu 4 Department of Physics, University of Washington, Seattle, Washington 98195, USA Ioffe Institute, 194021 St.-Petersburg, Russia Lehrstuhl für Angewandte Festkörperphysik, Ruhr-Universität Bochum, D-44870 Bochum, Germany Department of Electrical E...

In this work, we perform a set of quantum mechanical calculations on compounds bromoxynil and its derivatives. Various properties entropy, dipole moment, energy, IR spectra studied by using DFT method in Gaussian calculations. The solubility and inhibition power of these compounds compared with each other. IR frequencies compared with experimental values.

Adsorbed on a solid surface, a molecule can migrate and carry an electric dipole moment. A nonuniform electric field can direct the motion of the molecule. A collection of the same molecules may aggregate into a monolayer island on the solid surface. Place such molecules on a dielectric substrate surface, beneath which an array of electrodes is buried. By varying the voltages of the electrodes ...

We introduce a quantum optimal control algorithm for energy minimization that combines the diffeomorphic modulation under observable response preserving homotopy (D-MORPH) gradient and the Broyden Fletcher Goldfarb Shanno (BFGS) iterative scheme for nonlinear optimization. An extended set of controls defining the time-dependent mass, dipole moment, and external perturbational field are optimize...

Improving the stability of proteins is a major aim in basic and applied protein science. Querol and coworkers calculated changes in the quasi-electric dipole moment of a protein and used it as a simple criterion to predict stabilizing charge mutations. They employed this method to propose for the bacterial cold shock protein Bc-Csp a number of charge mutations that should have a strong influenc...

We present lattice QCD results on the neutron tensor charges including, for the first time, a simultaneous extrapolation in the lattice spacing, volume, and light quark masses to the physical point in the continuum limit. We find that the "disconnected" contribution is smaller than the statistical error in the "connected" contribution. Our estimates in the modified minimal subtraction scheme at...

In this work, we report the results of a series of density functional theory (DFT) based ab initio molecular dynamics (AIMD) simulations of ambient liquid water using a hierarchy of exchange-correlation (XC) functionals to investigate the individual and collective effects of exact exchange (Exx), via the PBE0 hybrid functional, non-local van der Waals/dispersion (vdW) interactions, via a fully ...

The structure of benzimidazole has been determined in the electronic ground and excited states using rotationally resolved electronic spectroscopy. The rovibronic spectra of four isotopomers and subsequently the structure of benzimidazole have been automatically assigned and fitted using a genetic algorithm based fitting strategy. The lifetimes of the deuterated isotopomers have been shown to d...