JCP: Condensed Phase Dynamics, Structure, and Thermodynamics http://scitation.aip.org/ JCP: Condensed Phase Dynamics, Structure, and Thermodynamics Commensurate-incommensurate transition of He adsorbed on a single C molecule http://link.aip.org/link/?JCP/136/064514/1&agg=rss Hyeondeok Shin and Yongkyung Kwon<br/> Path-integral Monte Carlo calculations have been performed to study He adsorption on a single C molecule. Helium corrugations on the fullerene molecular surface are incorporated with the He-C interaction described by the sum of all He-C interatomic pair potentials. Radial density distributions show ... [J. Chem. Phys. 136, 064514 (2012)] published Mon Feb 13, 2012. Dynamics near a liquid-liquid phase transition in a non-tetrahedral liquid: The case of gallium http://link.aip.org/link/?JCP/136/064513/1&agg=rss Samuel Cajahuaringa, Maurice de Koning, and Alex Antonelli<br/> We use molecular simulation to analyze liquid dynamics in the vicinity of the liquid-liquid phase transition (LLPT) recently discovered in the modified embedded-atom model for elemental gallium. For this purpose we analyze the diffusive behavior in terms of the mean-squared displacement and self-int ... [J. Chem. Phys. 136, 064513 (2012)] published Mon Feb 13, 2012. Deep ultraviolet and visible crystalloluminescence of sodium chloride http://link.aip.org/link/?JCP/136/064512/1&agg=rss Andrew J. Alexander<br/> A protocol has been developed for production of intense crystalloluminescence (XTL) from sodium chloride in aqueous solution by selective doping with transition metal salts (Ag, Cu, and Dy). The method was used to record complete, fully dispersed deep UVvisible (200650 nm) XTL spectra of sodium chlo ... [J. Chem. Phys. 136, 064512 (2012)] published Mon Feb 13, 2012. Spontaneous tunneling and near-infrared-induced interconversion between the amino-hydroxy conformers of cytosine http://link.aip.org/link/?JCP/136/064511/1&agg=rss Igor Reva, Maciej J. Nowak, Leszek Lapinski, and Rui Fausto<br/> Spontaneous and near-infrared/infrared (NIR/IR)-induced interconversions between two amino-hydroxy conformers of monomeric cytosine have been investigated for the compound isolated in a low-temperature argon matrix. Combined use of a laser source (which provides narrowband NIR radiation) and a broad ... [J. Chem. Phys. 136, 064511 (2012)] published Mon Feb 13, 2012. Mechanism of OH radical hydration: A comparative computational study of liquid and supercritical solvent http://link.aip.org/link/?JCP/136/064510/1&agg=rss Dorota Swiatla-Wojcik and Joanna Szala-Bilnik<br/> Flexible models of the radical and water molecules including short-range interaction of hydrogen atoms have been employed in molecular dynamic simulation to understand mechanism of OH hydration in aqueous systems of technological importance. A key role of H-bond connectivity patterns of water molecu ... [J. Chem. Phys. 136, 064510 (2012)] published Fri Feb 10, 2012. Dynamics and efficiency of a self-propelled, diffusiophoretic swimmer http://link.aip.org/link/?JCP/136/064508/1&agg=rss Benedikt Sabass and Udo Seifert<br/> Active diffusiophoresisswimming through interaction with a self-generated, neutral, solute gradientis a paradigm for autonomous motion at the micrometer scale. We study this propulsion mechanism within a linear response theory. First, we consider several aspects relating to the dynamics of the swimm ... [J. Chem. Phys. 136, 064508 (2012)] published Thu Feb 9, 2012. Time-resolved simultaneous polarized and depolarized light scattering system with high sensitivity to optical anisotropy: Application to phase separation of an optically isotropic liquid mixture http://link.aip.org/link/?JCP/136/064509/1&agg=rss Takehito Koyama and Hajime Tanaka<br/> Depolarized light scattering is widely used to probe the spatial correlation of optical anisotropy in crystals, liquid crystals, and viscoelastic materials under stress, and a powerful means to study a non-equilibrium pattern evolution process of such a system. To follow the temporal change in the d ... [J. Chem. Phys. 136, 064509 (2012)] published Thu Feb 9, 2012. Elucidation of spin echo small angle neutron scattering correlation functions through model studies http://link.aip.org/link/?JCP/136/064506/1&agg=rss Chwen-Yang Shew and Wei-Ren Chen<br/> Several single-modal Debye correlation functions to approximate part of the overall Debey correlation function of liquids are closely examined for elucidating their behavior in the corresponding spin echo small angle neutron scattering (SESANS) correlation functions. We find that the maximum length ... [J. Chem. Phys. 136, 064506 (2012)] published Wed Feb 8, 2012. Analysis of time resolved femtosecond and femtosecond/picosecond coherent anti-Stokes Raman spectroscopy: Application to toluene and Rhodamine 6G http://link.aip.org/link/?JCP/136/064504/1&agg=rss Kai Niu and Soo-Y. Lee<br/> The third-order polarization for coherent anti-Stokes Raman scattering (CARS) from a pure state is described by 48 terms in perturbation theory, but only 4 terms satisfy the rotating wave approximation. They are represented by Feynman dual time-line diagrams and four-wave mixing energy level diagram ... [J. Chem. Phys. 136, 064504 (2012)] published Wed Feb 8, 2012. Structure and properties of metal-exchanged zeolites studied using gradient-corrected and hybrid functionals. III. Energetics and vibrational spectroscopy of adsorbates http://link.aip.org/link/?JCP/136/064503/1&agg=rss Florian Goltl and Jurgen Hafner<br/> The influence of the exchange-correlation functional (semilocal gradient corrected or hybrid functional) on density-functional studies of the adsorption of CO and NO in Cu- and Co-exchanged chabazite has been investigated, extending the studies of the structural and electronic properties of these ma ... [J. Chem. Phys. 136, 064503 (2012)] published Wed Feb 8, 2012. First principles analysis of the initial oxidation of Si(001) and Si(111) surfaces terminated with H and CH http://link.aip.org/link/?JCP/136/064507/1&agg=rss Huashan Li, Zhibin Lin, Zhigang Wu, and Mark T. Lusk<br/> Transition state analyses have been carried out within a density functional theory setting to explain and quantify the distinctly different ways in which hydrogen and methyl terminations serve to protect silicon surfaces from the earliest onset of oxidation. We find that oxidation occurs via direct ... [J. Chem. Phys. 136, 064507 (2012)] published Wed Feb 8, 2012. Selective probe of the morphology and local vibrations at carbon nanoasperities http://link.aip.org/link/?JCP/136/064505/1&agg=rss Toshihiko Fujimori<!--orlang--> (&#x85E4;&#x68EE;&#x 5229;&#x5F66;)<!--orlang-->, Koki Urita<!--orlang--> (&#x74DC;&#x7530;&#x 5E78;&#x5E7E;)<!--orlang-->, David Tomanek, Tomonori Ohba<!--orlang--> (&#x5927;&#x5834;&#x 53CB;&#x5247;)<!--orlang-->, Isamu Moriguchi<!--orlang--> (&#x68EE;&#x53E3;&#x 52C7;)<!--orlang--> et al.<br/> We introduce a way to selectively probe local vibration modes at nanostructured asperities such as tips of carbon nanohorns. Our observations benefit from signal amplification in surface-enhanced Raman scattering (SERS) at sites near a silver surface. We observe nanohorn tip vibration modes in the r ... [J. Chem. Phys. 136, 064505 (2012)] published Wed Feb 8, 2012. Structure and properties of metal-exchanged zeolites studied using gradient-corrected and hybrid functionals. II. Electronic structure and photoluminescence spectra http://link.aip.org/link/?JCP/136/064502/1&agg=rss Florian Goltl and Jurgen Hafner<br/> The influence of the choice of the exchange-correlation functional (semilocal gradient corrected or hybrid functionals) on the electronic properties of metal-exchanged zeolites has been investigated for Cu- and Co-exchanged chabazite. The admixture of exact exchange in hybrid functionals increases t ... [J. Chem. Phys. 136, 064502 (2012)] published Wed Feb 8, 2012. Structure and properties of metal-exchanged zeolites studied using gradient-corrected and hybrid functionals. I. Structure and energetics http://link.aip.org/link/?JCP/136/064501/1&agg=rss Florian Goltl and Jurgen Hafner<br/> The structural and energetic properties of purely siliceous, proton-, and Cu- and Co-exchanged chabazite have been studied using periodic density-functional (DFT) calculations with both conventional gradient-corrected exchange-correlation functionals and hybrid functionals mixing exact (i.e., Hartre ... [J. Chem. Phys. 136, 064501 (2012)] published Wed Feb 8, 2012. Methyl group rotation, H spin-lattice relaxation in an organic solid, and the analysis of nonexponential relaxation http://link.aip.org/link/?JCP/136/054508/1&agg=rss Peter A. Beckmann and Evan Schneider<br/> We report H spin-lattice relaxation measurements in polycrystalline 4,4-dimethoxybiphenyl at temperatures between 80 and 300 K at NMR frequencies of omega/2pi = 8.50, 22.5, and 53.0 MHz. The data are interpreted in terms of the simplest possible Bloch-Wangsness-Redfield methyl group hopping model. D ... [J. Chem. Phys. 136, 054508 (2012)] published Mon Feb 6, 2012. Coarse-grained models for the solvents dimethyl sulfoxide, chloroform, and methanol http://link.aip.org/link/?JCP/136/054505/1&agg=rss Jane R. Allison, Sereina Riniker, and Wilfred F. van Gunsteren<br/> The time- and length-scale accessible to molecular dynamics simulations of biomolecular systems using atomic-level (AL) models is most limited by the calculation of the solvent-solvent interactions, which comprise the majority of the interactions and yet are seldom of specific interest. Coarse-grain ... [J. Chem. Phys. 136, 054505 (2012)] published Fri Feb 3, 2012. Competing effects of rare gas atoms in matrix isolation spectroscopy: A case study of vibrational shift of BeO in Xe and Ar matrices http://link.aip.org/link/?JCP/136/054506/1&agg=rss Akira Nakayama, Keisuke Niimi, Yuriko Ono, and Tetsuya Taketsugu<br/> We investigate the vibrational shift of beryllium oxide (BeO) in Xe matrix as well as in Ar matrix environments by mixed quantum-classical simulation and examine the origin of spectral shift in details. BeO is known to form strong chemical complex with single rare gas atom, and it is predicted from ... [J. Chem. Phys. 136, 054506 (2012)] published Fri Feb 3, 2012. Structurally determined directionality identifies the boundary between mobile and immobile domains in a disordered material http://link.aip.org/link/?JCP/136/054507/1&agg=rss Vanessa K. de Souza and Peter Harrowell<br/> The structure and available degrees of freedom of an amorphous configuration can determine the location of dynamic heterogeneities. In the same way, these features can also determine the directionality of the particle motion. In this paper we propose that directionality can be attributed to those pa ... [J. Chem. Phys. 136, 054507 (2012)] published Fri Feb 3, 2012. Finite-difference time-domain simulation of light induced charge dynamics in silver nanoparticles http://link.aip.org/link/?JCP/136/054504/1&agg=rss Zixuan Hu, Mark A. Ratner, and Tamar Seideman<br/> We use a finite-difference time-domain (FDTD) approach to describe and control light-induced charge dynamics via two constructs consisting of nanoscale silver cylinders. The charge dynamics is found to be significantly different from the energy dynamics intensively studied in the past in similar sys ... [J. Chem. Phys. 136, 054504 (2012)] published Thu Feb 2, 2012. Investigation of intermolecular interactions in perylene films on Au(111) by infrared spectroscopy http://link.aip.org/link/?JCP/136/054503/1&agg=rss Li Ding, Philip Schulz, Azadeh Farahzadi, Kostiantyn V. Shportko, and Matthias Wuttig<br/> Intermolecular interactions in crystalline perylene films on Au(111) have been investigated by Fourier transform infrared spectroscopy. Dimer modes of vibrations are observed in the crystalline film, in contrast to the monomer modes found for isolated perylene molecules. These dimers are formed via ... [J. Chem. Phys. 136, 054503 (2012)] published Thu Feb 2, 2012. Cage occupancies in the high pressure structure H methane hydrate: A neutron diffraction study http://link.aip.org/link/?JCP/136/054502/1&agg=rss C. A. Tulk, D. D. Klug, A. M. dos Santos, G. Karotis, M. Guthrie et al.<br/> A neutron diffraction study was performed on the CD : DO structure H clathrate hydrate to refine its CD fractional cage occupancies. Samples of ice VII and hexagonal (sH) methane hydrate were produced in a ParisEdinburgh press and in situ neutron diffraction data collected. The data were analyzed wi ... [J. Chem. Phys. 136, 054502 (2012)] published Wed Feb 1, 2012. Free energy landscapes for homogeneous nucleation of ice for a monatomic water model http://link.aip.org/link/?JCP/136/054501/1&agg=rss Aleks Reinhardt and Jonathan P. K. Doye<br/> We simulate the homogeneous nucleation of ice from supercooled liquid water at 220 K in the isobaric-isothermal ensemble using the MW monatomic water potential. Monte Carlo simulations using umbrella sampling are performed in order to determine the nucleation free energy barrier. We find the Gibbs e ... [J. Chem. Phys. 136, 054501 (2012)] published Wed Feb 1, 2012. Solution-phase photochemistry of a [FeFe]hydrogenase model compound: Evidence of photoinduced isomerisation http://link.aip.org/link/?JCP/136/044521/1&agg=rss Rafal Kania, Pim W. J. M. Frederix, Joseph A. Wright, Rein V. Ulijn, Christopher J. Pickett et al.<br/> The solution-phase photochemistry of the [FeFe] hydrogenase subsite model ([mu]-S(CH)S)Fe(CO)(PMe) has been studied using ultrafast time-resolved infrared spectroscopy supported by density functional theory calculations. In three different solvents, n-heptane, methanol, and acetonitrile, relaxation ... [J. Chem. Phys. 136, 044521 (2012)] published Tue Jan 31, 2012. Melting and superheating of sI methane hydrate: Molecular dynamics study http://link.aip.org/link/?JCP/136/044523/1&agg=rss Grigory S. Smirnov and Vladimir V. Stegailov<br/> Melting and decay of the superheated sI methane structure are studied using molecular dynamics simulation. The melting curve is calculated by the direct coexistence simulations in a wide range of pressures up to 5000 bar for the SPC/E, TIP4P/2005 and TIP4P/Ice water models and the united-atom model ... [J. Chem. Phys. 136, 044523 (2012)] published Tue Jan 31, 2012. High energy transmission of AlO doped with light transition metals http://link.aip.org/link/?JCP/136/044522/1&agg=rss C. Schuster, J. Klimke, and U. Schwingenschlogl<br/> The transmission of transparent colored ceramics based on AlO doped with light transition metals is measured in the visible and infrared range. To clarify the role of the dopands we perform ab initiocalculations. We discuss the electronic structure and present optical spectra obtained in the indepen ... [J. Chem. Phys. 136, 044522 (2012)] published Tue Jan 31, 2012.