In the 50 y before the cloning of the odorant receptors (ORs) by Linda Buck and Richard Axel in 1991 (1), two competing mechanisms for odor detection were discussed, one chemical and one spectral. The chemical theory posited that “detectors” respond to physicochemical attributes of the odorant, including molecular size, molecular shape, and functional groups (2, 3). The alternative spectral the...

We introduce a method of molecular dynamics in shape space aimed at metal clusters. The ionic degrees of freedom are described via a dynamically deformable jellium with inertia parameters derived from an incompressible, irrotational flow. The shell correction method is used to calculate the electronic potential energy surface underlying the dynamics. Our finite-temperature simulations of Ag14 a...

B. Roldan Cuenya,1,* A. Naitabdi,1 J. Croy,1 W. Sturhahn,2 J. Y. Zhao,2 E. E. Alp,2 R. Meyer,3 D. Sudfeld,3 E. Schuster,3 and W. Keune1,3 1Department of Physics, University of Central Florida, Orlando, Florida 32816, USA 2Advanced Photon Source, Argonne National Laboratory, Argonne, Illinois 60439, USA 3Fachbereich Physik, Universität Duisburg-Essen, D-47048 Duisburg, Germany Received 1 Septemb...

In polarized infrared (IR) absorption experiments , dichroic values are used to study the structure and orientation of lipid molecules. From computer simulations , we obtained angular distributions of IR transition moment (TM) orientations of the stretch vibrations of CH 2 groups of

Experimentally, quenching from warmer water leads to faster freezing than quenching from colder waterthe Mpemba effect. Using molecular dynamics, we find that quenching water from 370 K and above leads to a 100 K density of states (DOS) closer to that of ice than quenching from 300 K and below. Especially we find that the biggest difference is for 80−160 cm−1 which upon quenching from colder w...

Structural changes associated with melting of thin gFe–C films having (100), (110) and (111) surfaces have been investigated by molecular dynamics simulation. Structures of thin film and bulk models of gFe containing about 0–4 at.% C were calculated at constant temperatures between 1000 and 1800 K. The liquidus temperature for each thin film model decreased with increasing the C concentration. ...

In a previous paper [Y. Dain and R. M. Lueptow, J. Acoust. Soc. Am. 109, 1955 (2001)], a model of acoustic attenuation due to vibration-translation and vibration-vibration relaxation in multiple polyatomic gas mixtures was developed. In this paper, the model is improved by treating binary molecular collisions via fully pairwise vibrational transition probabilities. The sensitivity of the model ...

B. Alling,1,2,* F. Körmann,1,3 B. Grabowski,1 A. Glensk,1 I. A. Abrikosov,2,4 and J. Neugebauer1 1Max-Planck-Institut für Eisenforschung GmbH, D-402 37 Düsseldorf, Germany 2Department of Physics, Chemistry and Biology (IFM), Linköping University, SE-581 83 Linköping, Sweden 3Department of Materials Science and Engineering, Delft University of Technology, Mekelweg 2, 2628 CD Delft, Netherlands 4...

The interaction of an infrared surface plasmon and an excited molecular vibration was investigated by using a square array of subwavelength holes in a Ni film which supports propagating, surface-plasmon-mediated, transmission resonances. The largest transmission resonance [the (1,0)(-)] was tuned through the rocking vibration of the hexadecane molecule (at 721 cm(-1)) in a hexadecane film on th...