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...

An electron electric dipole moment search in the X"1 ground state of tungsten carbide molecules J. Lee, E.R. Meyer, R. Paudel, J.L. Bohn and A.E. Leanhardt* Department of Physics, University of Michigan, Ann Arbor, Michigan 48109-1040, USA; JILA, NIST and Department of Physics, University of Colorado, Boulder, Colorado 80309-0440, USA; Department of Physics, Wabash College, Crawfordsville, Indi...

We report theoretical values for the transition moments of an extensive set of vibrational bands in the electronic ground state of (14)NH(3). For selected bands, we have further made detailed simulations of the rotational structure. The calculations are carried out by means of recently developed computational procedures for describing the nuclear motion and are based on a high-level ab initio p...

We probe the top-quark electric dipole moment (EDM) in top-quark pair production via photon-photon fusion at a photon linear collider. We show how linearly-polarized photon beams can be used to extract information on the topquark EDM without the use of complicated angular correlations of top-quark decay products. If the luminosity of the laser back-scattered photon-photon collisions is comparab...

In this work, a combined experimental and theoretical study on molecular structure and vibrational frequencies of (E)-3-(dicyclopropyl methylene)-dihydro-4-[1-(2,5 dimethylfuran-3-yl) ethylidene] furan-2,5-dione [DCPF] were reported. The FT-IR spectra of DCPF isomers are recorded in the solid phase. The equilibrium geometries, harmonic vibrational frequencies, thermo-chemical parameters, total ...

The induced polarization of a beam of polar clusters or molecules passing through an electric or magnetic field region differs from the textbook Langevin-Debye susceptibility. This distinction, which is important for the interpretation of deflection and focusing experiments, arises because instead of acquiring thermal equilibrium in the field region, the beam ensemble typically enters the field...

The infrared-active (IR) vibrational mode of ethanol (EtOH) associated with the asymmetrical stretching of the C-C-O bond in pico-liter volumes of EtOH-water binary mixtures is calorimetrically measured using photothermal microfluidic cantilever deflection spectroscopy (PMCDS). IR absorption by the confined liquid results in wavelength dependent cantilever deflections, thus providing a compleme...