Journal of Chemical Physics: All Topics

Quantum decoherence of I in liquid xenon: A classical Wigner approach

Yossi Elran and Paul Brumer
Vibrational decoherence of a breathing sphere oscillator in a thermal Lennard-Jones bath is examined using a classical analog approach. The equivalence between this approach and the linearized semiclassical initial value representation (IVR) is established and the method is exploited to produce a us ... [J. Chem. Phys. 138, 234308 (2013)] published Wed Jun 19, 2013.

Negative ions of p-nitroaniline: Photodetachment, collisions, and ab initio calculations

Byron H. Smith, Angela Buonaugurio, Jing Chen, Evan Collins, Kit H. Bowen et al.
The structures of parent anion, M, and deprotonated molecule, [MH], anions of the highly polar p-nitroaniline (pNA) molecule are studied experimentally and theoretically. Photoelectron spectroscopy (PES) of the parent anion is employed to estimate the adiabatic electron affinity (EA = 0.75 0.1 eV) ... [J. Chem. Phys. 138, 234304 (2013)] published Wed Jun 19, 2013.

Critical asymmetry in renormalization group theory for fluids

Wei Zhao, Liang Wu, Long Wang, Liyan Li, and Jun Cai
The renormalization-group (RG) approaches for fluids are employed to investigate critical asymmetry of vapour-liquid equilibrium (VLE) of fluids. Three different approaches based on RG theory for fluids are reviewed and compared. RG approaches are applied to various fluid systems: hard-core square-w ... [J. Chem. Phys. 138, 234502 (2013)] published Wed Jun 19, 2013.

The photoelectron angular distribution of water clusters

Chaofan Zhang, Tomas Andersson, Marko Forstel, Melanie Mucke, Tiberiu Arion et al.
The angular distribution of photoelectrons emitted from water clusters has been measured by linearly polarized synchrotron radiation of 40 and 60 eV photon energy. Results are given for the three outermost valence orbitals. The emission patterns are found more isotropic than for isolated molecules. ... [J. Chem. Phys. 138, 234306 (2013)] published Wed Jun 19, 2013.

Dependence between velocity slip and temperature jump in shear flows

Jie Sun, Wen Wang, and Hua Sheng Wang
In this paper, we investigate the dependence of coupled velocity slip (quantified by the slip length) and temperature jump (quantified by the Kapitza length) on solid-liquid bonding strength and shear rate in shear flows. We find that the interfacial behaviors of nano-confined liquid are distinctly ... [J. Chem. Phys. 138, 234703 (2013)] published Wed Jun 19, 2013.

Theoretical explanation of the low-lying nu vibrational fundamental of the FSO radical by the linear vibronic coupling approach

Tereza Uhlikova and Stepan Urban
The first attempt for a theoretical explanation of the nu fundamental energy levels of the fluorosulfate radical (FSO) electronic ground state has been made. The vibronic interaction of the two lowest electronic states of the radical (X-tilde A and A E) has been taken into consideration in the basis ... [J. Chem. Phys. 138, 234307 (2013)] published Wed Jun 19, 2013.

Direct measurements of forces between different charged colloidal particles and their prediction by the theory of Derjaguin, Landau, Verwey, and Overbeek (DLVO)

F. Javier Montes Ruiz-Cabello, Plinio Maroni, and Michal Borkovec
Force measurements between three types of latex particles of diameters down to 1 [mu]m with sulfate and carboxyl surface functionalities were carried out with the multi-particle colloidal probe technique. The experiments were performed in monovalent electrolyte up to concentrations of about 5 mM. Th ... [J. Chem. Phys. 138, 234705 (2013)] published Wed Jun 19, 2013.

Ultrafast dynamics in C 1s core-excited CF revealed by two-dimensional resonant Auger spectroscopy

M. N. Piancastelli, R. Guillemin, M. Simon, H. Iwayama, and E. Shigemasa
Following core excitation in an isolated molecule, ultrafast dissociation of one particular chemical bond can occur, where ultrafast is defined as taking place during the lifetime of the core hole, of the order of few femtoseconds. The signature of such phenomenon can be observed in resonant Auger s ... [J. Chem. Phys. 138, 234305 (2013)] published Wed Jun 19, 2013.

Critical behavior of self-assembled rigid rods on two-dimensional lattices: Bethe-Peierls approximation and Monte Carlo simulations

L. G. Lopez, D. H. Linares, A. J. Ramirez-Pastor, D. A. Stariolo, and S. A. Cannas
The critical behavior of adsorbed monomers that reversibly polymerize into linear chains with restricted orientations relative to the substrate has been studied. In the model considered here, which is known as self-assembled rigid rods (SARRs) model, the surface is represented by a two-dimensional l ... [J. Chem. Phys. 138, 234706 (2013)] published Wed Jun 19, 2013.

Accurate structure, thermodynamics, and spectroscopy of medium-sized radicals by hybrid coupled cluster/density functional theory approaches: The case of phenyl radical

Vincenzo Barone, Malgorzata Biczysko, Julien Bloino, Franco Egidi, and Cristina Puzzarini
The coupled-cluster singles doubles model with perturbative treatment of triples (CCSD(T)) coupled with extrapolation to the complete basis-set limit and additive approaches represent the golden standard for the structural and spectroscopic characterization of building blocks of biomolecules and nan ... [J. Chem. Phys. 138, 234303 (2013)] published Wed Jun 19, 2013.

Phase transition in porous electrodes. III. For the case of a two component electrolyte

Kenji Kiyohara, Hiroshi Shioyama, Takushi Sugino, Kinji Asaka, Yasushi Soneda et al.
The electrochemical thermodynamics of electrolytes in porous electrodes is qualitatively different from that in the bulk with planar electrodes when the pore size is comparable to the size of the electrolyte ions. In this paper, we discuss the thermodynamics of a two component electrolyte in a porou ... [J. Chem. Phys. 138, 234704 (2013)] published Wed Jun 19, 2013.

Ab initio potential energy surface and vibration-rotation energy levels of lithium monohydroxide

Jacek Koput
The accurate ground-state potential energy surface of lithium monohydroxide (LiOH) has been determined from ab initio calculations using the coupled-cluster approach in conjunction with the correlation-consistent core-valence basis sets up to septuple-zeta quality. Results obtained with the conventi ... [J. Chem. Phys. 138, 234301 (2013)] published Tue Jun 18, 2013.

Wall-induced orientational order in athermal semidilute solutions of semiflexible polymers: Monte Carlo simulations of a lattice model

V. A. Ivanov, A. S. Rodionova, J. A. Martemyanova, M. R. Stukan, M. Muller et al.
An athermal solution of semiflexible macromolecules with excluded volume interactions has been studied at various concentrations (dilute, semidilute, and concentrated solutions) in a film of thickness D between two hard walls by grand canonical Monte Carlo simulations of the bond fluctuation lattice ... [J. Chem. Phys. 138, 234903 (2013)] published Tue Jun 18, 2013.

Dynamics of two-dimensional and quasi-two-dimensional polymers

Bong June Sung and Arun Yethiraj
The dynamic properties of dense two-dimensional (2D) polymer melts are studied using discontinuous molecular dynamics simulations. Both strictly 2D and quasi-2D systems are investigated. The strictly 2D model system consists of a fluid of freely jointed tangent hard disc chains. The translational di ... [J. Chem. Phys. 138, 234904 (2013)] published Tue Jun 18, 2013.

Relative efficacy of vibrational vs. translational excitation in promoting atom-diatom reactivity: Rigorous examination of Polanyi's rules and proposition of sudden vector projection (SVP) model

Bin Jiang and Hua Guo
To provide a systematic and rigorous re-examination of the well-known Polanyi's rules, excitation functions of several A + BC(v = 0, 1) reactions are determined using the Chebyshev real wave packet method on accurate potential energy surfaces. Reactions with early (F + H and F + HCl), late (Cl + H), ... [J. Chem. Phys. 138, 234104 (2013)] published Tue Jun 18, 2013.

Comparison of density functionals for nitrogen impurities in ZnO

Sung Sakong, Johann Gutjahr, and Peter Kratzer
Hybrid functionals and empirical correction schemes are compared to conventional semi-local density functional theory (DFT) calculations in order to assess the predictive power of these methods concerning the formation energy and the charge transfer level of impurities in the wide-gap semiconductor ... [J. Chem. Phys. 138, 234702 (2013)] published Tue Jun 18, 2013.

On the analytical representation of free energy profiles with a Morse/long-range model: Application to the water dimer

Yalina Tritzant-Martinez, Tao Zeng, Aron Broom, Elizabeth Meiering, Robert J. Le Roy et al.
We investigate the analytical representation of potentials of mean force (pmf) using the Morse/long-range (MLR) potential approach. The MLR method had previously been used to represent potential energy surfaces, and we assess its validity for representing free-energies. The advantage of the approach ... [J. Chem. Phys. 138, 234103 (2013)] published Tue Jun 18, 2013.

Gyroscopic destabilisation in polyatomic molecules: Rotational structure of the low-frequency bending vibrational states nu and nu of dimethylsulfoxide

Arnaud Cuisset and Dmitrii A. Sadovskii
We give details of the spectroscopic observation of the gyroscopic destabilisation in the nu vibrational state of dimethylsulfoxide (DMSO) announced by Cuisset, Pirali, and Sadovskii [Phys. Rev. Lett. 109, 094101 (2012)]. Following the first successful high-resolution spectroscopic study of the rota ... [J. Chem. Phys. 138, 234302 (2013)] published Tue Jun 18, 2013.

Multiscale modeling with smoothed dissipative particle dynamics

Pandurang M. Kulkarni, Chia-Chun Fu, M. Scott Shell, and L. Gary Leal
In this work, we consider two issues related to the use of Smoothed Dissipative Particle Dynamics (SDPD) as an intermediate mesoscale model in a multiscale scheme for solution of flow problems when there are local parts of a macroscopic domain that require molecular resolution. The first is to demon ... [J. Chem. Phys. 138, 234105 (2013)] published Tue Jun 18, 2013.

Features in chemical kinetics. II. A self-emerging definition of slow manifolds

Paolo Nicolini and Diego Frezzato
In the preceding paper of this series (Part I [P. Nicolini and D. Frezzato, J. Chem. Phys. 138, 234101 (2013)]) we have unveiled some ubiquitous features encoded in the systems of polynomial differential equations normally applied in the description of homogeneous and isothermal chemical kinetics (m ... [J. Chem. Phys. 138, 234102 (2013)] published Mon Jun 17, 2013.

Thermodynamic scaling of dynamics in polymer melts: Predictions from the generalized entropy theory

Wen-Sheng Xu and Karl F. Freed
Many glass-forming fluids exhibit a remarkable thermodynamic scaling in which dynamic properties, such as the viscosity, the relaxation time, and the diffusion constant, can be described under different thermodynamic conditions in terms of a unique scaling function of the ratio rho/T, where rho is t ... [J. Chem. Phys. 138, 234501 (2013)] published Mon Jun 17, 2013.

Nonlinear dynamics of spherical particles in Poiseuille flow under creeping-flow condition

S. Reddig and H. Stark
We study the nonlinear dynamics of spherical colloids under the influence of a pressure driven flow at vanishing Reynolds number. The colloids are confined between two parallel planar walls with a distance comparable to the particle diameter and they interact hydrodynamically via the solvent. We sho ... [J. Chem. Phys. 138, 234902 (2013)] published Mon Jun 17, 2013.

Experimental and theoretical study of electronic structure of lutetium bi-phthalocyanine

I. Bidermane, J. Luder, S. Boudet, T. Zhang, S. Ahmadi et al.
Using Near Edge X-Ray Absorption Fine Structure (NEXAFS) Spectroscopy, the thickness dependent formation of Lutetium Phthalocyanine (LuPc) films on a stepped passivated Si(100)2 x 1 reconstructed surface was studied. Density functional theory (DFT) calculations were employed to gain detailed insight ... [J. Chem. Phys. 138, 234701 (2013)] published Mon Jun 17, 2013.

Anomalous viscosity effect in the early stages of the ion-assisted adhesion/fusion event between lipid bilayers: A theoretical and computational study

Antonio Raudino, Siewert J. Marrink, and Martina Pannuzzo
The effect of viscosity on the encounter rate of two interacting membranes was investigated by combining a non-equilibrium Fokker-Planck model together with extensive Molecular Dynamics (MD) calculations. The encounter probability and stabilization of transient contact points represent the prelimina ... [J. Chem. Phys. 138, 234901 (2013)] published Mon Jun 17, 2013.

Features in chemical kinetics. I. Signatures of self-emerging dimensional reduction from a general format of the evolution law

Paolo Nicolini and Diego Frezzato
Simplification of chemical kinetics description through dimensional reduction is particularly important to achieve an accurate numerical treatment of complex reacting systems, especially when stiff kinetics are considered and a comprehensive picture of the evolving system is required. To this aim se ... [J. Chem. Phys. 138, 234101 (2013)] published Mon Jun 17, 2013.

Communication: An inexpensive, variational, almost black-box, almost size-consistent correction to configuration interaction singles for valence excited states

Xinle Liu, Qi Ou, Ethan Alguire, and Joseph E. Subotnik
Configuration interaction singles (CIS) describe excited electronic states only qualitatively and improvements are imperative as a means of recovering chemical accuracy. In particular, variational improvements would be ideal to account for state crossings and electronic relaxation. To accomplish suc ... [J. Chem. Phys. 138, 221105 (2013)] published Fri Jun 14, 2013.

Electronic structure of CeO studied by a four-component relativistic configuration interaction method

Hiroko Moriyama, Hiroshi Tatewaki, and Shigeyoshi Yamamoto
We studied the ground and excited states of CeO using the restricted active space CI method in the energy range below 25 000 cm. Energy levels are computed to within errors of 2700 cm. Electron correlation effects arising from the ionic core composed of Ce 5s, 5p, 4f, 5d, and O 2s, 2p spinors play c ... [J. Chem. Phys. 138, 224310 (2013)] published Fri Jun 14, 2013.

Theoretical aspects of self-assembly of proteins: A Kirkwood-Buff-theory approach

Arieh Ben-Naim
A new approach to the problem of self-assembly of proteins induced by temperature, pressure, or changes in solute concentration is presented. The problem is formulated in terms of Le Chatelier principle, and a solution is sought in terms of the Kirkwood-Buff theory of solutions. In this article we f ... [J. Chem. Phys. 138, 224906 (2013)] published Fri Jun 14, 2013.

Accelerating MP2C dispersion corrections for dimers and molecular crystals

Yuanhang Huang, Yihan Shao, and Gregory J. O. Beran
The MP2C dispersion correction of Pitonak and Hesselmann [J. Chem. Theory Comput. 6, 168 (2010)] substantially improves the performance of second-order Moller-Plesset perturbation theory for non-covalent interactions, albeit with non-trivial computational cost. Here, the MP2C correction is computed ... [J. Chem. Phys. 138, 224112 (2013)] published Fri Jun 14, 2013.

Crystallization in a sheared colloidal suspension

Boris Lander, Udo Seifert, and Thomas Speck
We study numerically the crystallization process in a supersaturated suspension of repulsive colloidal particles driven by simple shear flow. The effect of the shear flow on crystallization is two-fold: while it suppresses the initial nucleation, once a large enough critical nucleus has formed its g ... [J. Chem. Phys. 138, 224907 (2013)] published Fri Jun 14, 2013.

Nonadiabatic excited-state molecular dynamics: Treatment of electronic decoherence

Tammie Nelson, Sebastian Fernandez-Alberti, Adrian E. Roitberg, and Sergei Tretiak
Within the fewest switches surface hopping (FSSH) formulation, a swarm of independent trajectories is propagated and the equations of motion for the quantum coefficients are evolved coherently along each independent nuclear trajectory. That is, the phase factors, or quantum amplitudes, are retained. ... [J. Chem. Phys. 138, 224111 (2013)] published Fri Jun 14, 2013.

Breakdown of the Debye polarization ansatz at protein-water interfaces

Ariel Fernandez Stigliano
The topographical and physico-chemical complexity of protein-water interfaces scales down to the sub-nanoscale range. At this level of confinement, we demonstrate that the dielectric structure of interfacial water entails a breakdown of the Debye ansatz that postulates the alignment of polarization ... [J. Chem. Phys. 138, 225103 (2013)] published Fri Jun 14, 2013.

Communication: An accurate global potential energy surface for the OH + CO --> H + CO reaction using neural networks

Jun Chen, Xin Xu, Xin Xu, and Dong H. Zhang
We report a new global potential energy surface of the HOCO system based on the F12 correction of unrestricted coupled-cluster with singles doubles and approximative triples using the augmented correlation-consistent polarized valence triple-zeta basis set (UCCSD(T)-F12/AVTZ), fitted by using the ne ... [J. Chem. Phys. 138, 221104 (2013)] published Fri Jun 14, 2013.

A hybrid perturbed-chain SAFT density functional theory for representing fluid behavior in nanopores

Gulou Shen, Xiaoyan Ji, and Xiaohua Lu
A hybrid statistical mechanical model, which is fully consistent with the bulk perturbed-chain statistical associating fluid theory (PC-SAFT) in describing properties of fluids, was developed by coupling density functional theory with PC-SAFT for the description of the inhomogeneous behavior of real ... [J. Chem. Phys. 138, 224706 (2013)] published Thu Jun 13, 2013.

Correlated one-body potential from second-order Moller-Plesset perturbation theory: Alternative to orbital-optimized MP2 method

Tran Nguyen Lan and Takeshi Yanai
A mean-field (or one-particle) theory to represent electron correlation at the level of the second-order Moller-Plesset perturbation (MP2) theory is presented. Orbitals and associated energy levels are given as eigenfunctions and eigenvalues of the resulting one-body (or Fock-like) MP2 Hamiltonian, ... [J. Chem. Phys. 138, 224108 (2013)] published Thu Jun 13, 2013.

The structures of thin layer formed by microphase separation of grafted Y-shaped block copolymers in solutions

Hui-Min Gao, Hong Liu, Zhong-Yuan Lu, Zhao-Yan Sun, and Li-Jia An
We study the structure formation of grafted Y-shaped block copolymers in solutions via dissipative particle dynamics simulations. We systematically examine how the solvent quality, the grafting density, and the incompatibility between polymer blocks affect the morphology of the grafted layer. The la ... [J. Chem. Phys. 138, 224905 (2013)] published Thu Jun 13, 2013.

Classical line shapes based on analytical solutions of bimolecular trajectories in collision induced emission. II. Reactive collisions

David Reguera, Philip K. Rawlings, and George Birnbaum
The classical theory of collision induced emission (CIE) from pairs of dissimilar rare gas atoms was developed in Paper I [D. Reguera and G. Birnbaum, J. Chem. Phys. 125, 184304 (2006)] from a knowledge of the straight line collision trajectory and the assumption that the magnitude of the dipole cou ... [J. Chem. Phys. 138, 224109 (2013)] published Thu Jun 13, 2013.

Impact of doping on the ionic conductivity of ceria: A comprehensive model

Hao Wang, Alexander Chroneos, and Udo Schwingenschlogl
Doped ceria is considered as an electrolyte for solid oxide fuel cell applications. The introduction of dopants in the ceria lattice will affect its electronic structure and, in turn, its ionic conductivity. Simulation of these issues using density functional theory becomes complicated by the random ... [J. Chem. Phys. 138, 224705 (2013)] published Thu Jun 13, 2013.

The exact molecular wavefunction as a product of an electronic and a nuclear wavefunction

Lorenz S. Cederbaum
The Born-Oppenheimer approximation is a basic approximation in molecular science. In this approximation, the total molecular wavefunction is written as a product of an electronic and a nuclear wavefunction. Hunter [Int. J. Quantum Chem. 9, 237 (1975)] has argued that the exact total wavefunction can ... [J. Chem. Phys. 138, 224110 (2013)] published Thu Jun 13, 2013.

Structural and dynamic properties of calcium aluminosilicate melts: A molecular dynamics study

M. Bouhadja, N. Jakse, and A. Pasturel
The structural and dynamic properties of calcium aluminosilicate (CaOAlO)(SiO) melts with low silica content, namely, along the concentration ratio R = 1 are studied by classical molecular dynamics. An empirical potential has been developed here on the basis of our previous ab initio molecular dynam ... [J. Chem. Phys. 138, 224510 (2013)] published Thu Jun 13, 2013.

Photodissociation of carbon dioxide in singlet valence electronic states. II. Five state absorption spectrum and vibronic assignment

Sergy Yu. Grebenshchikov
The absorption spectrum of CO in the wavelength range 120160 nm is analyzed by means of quantum mechanical calculations performed using vibronically coupled potential energy surfaces of five singlet valence electronic states and the coordinate dependent transition dipole moment vectors. The thermall ... [J. Chem. Phys. 138, 224107 (2013)] published Wed Jun 12, 2013.

The surprising metastability of TeH

Antonio G. S. de Oliveira-Filho and Fernando R. Ornellas
A high-level ab initio investigation of a manifold of electronic states of the diatomic dication TeH is presented. Potential energy curves for both Lambda + S and relativistic (Omega) states are constructed not only making evident the metastability of this system, but also the large energy splitting ... [J. Chem. Phys. 138, 224309 (2013)] published Wed Jun 12, 2013.

Disconnected glass-glass transitions and swallowtail bifurcations in microscopic spin models with facilitated dynamics

Mauro Sellitto
It has been recently established that heterogeneous bootstrap percolation and related dynamic facilitation models exhibit a complex hierarchy of continuous and discontinuous transitions depending on lattice connectivity and kinetic constraints. Here the range of the previously observed phase diagram ... [J. Chem. Phys. 138, 224507 (2013)] published Wed Jun 12, 2013.

Communication: Energy benchmarking with quantum Monte Carlo for water nano-droplets and bulk liquid water

D. Alfe, A. P. Bartok, G. Csanyi, and M. J. Gillan
We show the feasibility of using quantum Monte Carlo (QMC) to compute benchmark energies for configuration samples of thermal-equilibrium water clusters and the bulk liquid containing up to 64 molecules. Evidence that the accuracy of these benchmarks approaches that of basis-set converged coupled-cl ... [J. Chem. Phys. 138, 221102 (2013)] published Wed Jun 12, 2013.

Mesoscale simulation of semiflexible chains. II. Evolution dynamics and stability of fiber bundle networks

Robert D. Groot
Network formation of associative semiflexible fibers and mixtures of fibers and colloidal particles is simulated for the Johnson-Kendall-Roberts model of elastic contacts, and a phase diagram in terms of particle elasticity and surface energy is presented. When fibers self-assemble, they form a netw ... [J. Chem. Phys. 138, 224904 (2013)] published Wed Jun 12, 2013.

Brownian dynamics simulations of charge mobility on conjugated polymers in solution

Nicolae M. Albu and David J. Yaron
A model is developed for the mobility of a charge carrier along a conjugated polymer dissolved in solution, as measured by time-resolved microwave conductivity. Each unit cell of the polymer is assigned a torsional degree of freedom, with Brownian dynamics used to include the effects of solvent on t ... [J. Chem. Phys. 138, 224902 (2013)] published Wed Jun 12, 2013.

Solvatochromism and the solvation structure of benzophenone

Justin E. Elenewski and John C Hackett
Many complex molecular phenomena, including macromolecular association, protein folding, and chemical reactivity, are determined by the nuances of their electrostatic landscapes. The measurement of such electrostatic effects is nonetheless difficult, and is typically accomplished by exploiting a spe ... [J. Chem. Phys. 138, 224308 (2013)] published Wed Jun 12, 2013.

Assessment of various natural orbitals as the basis of large active space density-matrix renormalization group calculations

Yingjin Ma and Haibo Ma
It is well-known that not only the orbital ordering but also the choice of the orbitals itself as the basis may significantly influence the computational efficiency of density-matrix renormalization group (DMRG) calculations. In this study, for assessing the efficiency of using various natural orbit ... [J. Chem. Phys. 138, 224105 (2013)] published Wed Jun 12, 2013.

Mesoscale simulation of semiflexible chains. I. Endpoint distribution and chain dynamics

Robert D. Groot
The endpoint distribution and dynamics of semiflexible fibers are studied by numerical simulation. A brief overview is given over the analytical theory of flexible and semiflexible polymers. In particular, a closed expression is given for the relaxation spectrum of wormlike chains, which determines ... [J. Chem. Phys. 138, 224903 (2013)] published Wed Jun 12, 2013.

Photodissociation of carbon dioxide in singlet valence electronic states. I. Six multiply intersecting ab initio potential energy surfaces

Sergy Yu. Grebenshchikov
The global potential energy surfaces of the first six singlet electronic states of CO, 13A[prime], and 13A[double-prime] are constructed using high level ab initio calculations. In linear molecule, they correspond to X-tildeSigma, 1Delta, 1Sigma, and 1Pi. The calculations accurately reproduce the kn ... [J. Chem. Phys. 138, 224106 (2013)] published Wed Jun 12, 2013.

Communication: Full dimensional quantum rate coefficients and kinetic isotope effects from ring polymer molecular dynamics for a seven-atom reaction OH + CH --> CH + HO

Joshua W. Allen, William H. Green, Yongle Li, Hua Guo, and Yury V. Suleimanov
The kinetic isotope effect (KIE) of the seven-atom reactions OH + CH --> CH + HO and OH + CD --> CD + HDO over the temperature range 2001000 K is investigated using ring polymer molecular dynamics (RPMD) on a full-dimensional potential energy surface. A comparison of RPMD with previous theoretical r ... [J. Chem. Phys. 138, 221103 (2013)] published Wed Jun 12, 2013.

Communication: Two-dimensional gas-phase coherent anti-Stokes Raman spectroscopy (2D-CARS): Simultaneous planar imaging and multiplex spectroscopy in a single laser shot

Alexis Bohlin and Christopher J. Kliewer
Coherent anti-Stokes Raman spectroscopy (CARS) has been widely used as a powerful tool for chemical sensing, molecular dynamics measurements, and rovibrational spectroscopy since its development over 30 years ago, finding use in fields of study as diverse as combustion diagnostics, cell biology, pla ... [J. Chem. Phys. 138, 221101 (2013)] published Wed Jun 12, 2013.

Effect of flexibility on liquid-vapor coexistence and surface properties of tangent linear vibrating square well chains in two and three dimensions

Gustavo A. Chapela, Enrique Diaz-Herrera, Julio C. Armas-Perez, and Jacqueline Quintana-H
The effect of flexibility on liquid-vapor and interfacial properties of tangent linear vibrating square well chains is studied. Surface tension, orthobaric densities, vapor pressures, and interfacial thicknesses are reported and analyzed using corresponding states principles. Discontinuous molecular ... [J. Chem. Phys. 138, 224509 (2013)] published Wed Jun 12, 2013.

Correctness of certain integral equation theories for core-softened fluids

Matej Hus, Matja Zalar, and Tomaz Urbic
Integral equation approaches, based on the Ornstein-Zernike equation, provide a fast way to calculate phase diagrams and thermodynamic properties of systems as opposed to time-consuming and computationally expensive computer simulations. However, when employing integral equations it is necessary to ... [J. Chem. Phys. 138, 224508 (2013)] published Wed Jun 12, 2013.

Methanol clusters (CHOH): Putative global minimum-energy structures from model potentials and dispersion-corrected density functional theory

Sergey Kazachenko, Satya Bulusu, and Ajit J. Thakkar
Putative global minima are reported for methanol clusters (CHOH) with n <= 15. The predictions are based on global optimization of three intermolecular potential energy models followed by local optimization and single-point energy calculations using two variants of dispersion-corrected density funct ... [J. Chem. Phys. 138, 224303 (2013)] published Tue Jun 11, 2013.

Dynamical phase transitions in supercooled liquids: Interpreting measurements of dynamical activity

Christopher J. Fullerton and Robert L. Jack
We study dynamical phase transitions in a model supercooled liquid. These transitions occur in ensembles of trajectories that are biased towards low (or high) dynamical activity. We compare two different measures of activity that were introduced in recent papers and we find that they are anti-correl ... [J. Chem. Phys. 138, 224506 (2013)] published Tue Jun 11, 2013.

Phonon mode of TiO coupled with the electron transfer from N3 dye

Tomonori Nomoto (野本知理), Keita Fujio (藤尾慶太), Akira Sasahara (笹原亮), Hajime Okajima (岡島元), Naoki Koide (小出直城) et al.
Low frequency vibrational spectra of submonolayer N3 dye (Ru(4,4-dicarboxy-2,2-bipyridine)(NCS)) adsorbed on TiO (110) were reported by using fourth-order coherent Raman spectroscopy, which is interface-sensitive vibrational spectroscopy. Most of the peaks observed in the experiment were at the same ... [J. Chem. Phys. 138, 224704 (2013)] published Tue Jun 11, 2013.

Binding sites and electronic states of group 3 metal-aniline complexes probed by high-resolution electron spectroscopy

Sudesh Kumari, Bradford R. Sohnlein, Dilrukshi Hewage, Mourad Roudjane, Jung Sup Lee et al.
Group 3 metal-aniline complexes, M(aniline) (M = Sc, Y, and La), are produced in a pulsed laser-vaporization molecular beam source, identified by photoionization time-of-flight mass spectrometry, and investigated by pulsed-field ionization zero electron kinetic energy (ZEKE) spectroscopy and quantum ... [J. Chem. Phys. 138, 224304 (2013)] published Tue Jun 11, 2013.

Quantum defects at the critical charge

Jacob Katriel, Gediminas Gaigalas, and Mariusz Puchalski
The quantum defect is an empirically introduced notion that has allowed convenient interpolations of spectral data along atomic isoelectronic sequences and their extrapolation with respect to the principal quantum number. Both yield valuable spectral information, the latter providing estimates of lo ... [J. Chem. Phys. 138, 224305 (2013)] published Tue Jun 11, 2013.

Gas-phase electronic spectroscopy of the indene cation (CH)

Nahid Chalyavi, Viktoras Dryza, Julian A. Sanelli, and Evan J. Bieske
The electronic spectrum of the indene radical cation has been investigated through resonance-enhanced photodissociation of the weakly bound CHHe and CHAr (n = 1, 2) complexes in a tandem mass spectrometer. The D <-- D band origin for indeneHe is observed at 17 379 15 cm, while the D <-- D and D <-- ... [J. Chem. Phys. 138, 224307 (2013)] published Tue Jun 11, 2013.

The influence of translational and vibrational energy on the reaction of Cl with CHD

Andrew E. Berke, Ethan H. Volpa, Christopher J. Annesley, and F. Fleming Crim
The reaction of Cl atoms with CHD proceeds either by abstraction of hydrogen to produce HCl + CHD or by abstraction of deuterium to produce DCl + CH. Using Cl atoms with different amounts of translational energy, produced by photolysis of Cl with 309, 355, or 416 nm light, reveals the influence of t ... [J. Chem. Phys. 138, 224306 (2013)] published Tue Jun 11, 2013.

Symmetry breaking in a nutshell: The odyssey of a pseudo problem in molecular physics. The X-tilde Sigma BNB case revisited

Apostolos Kalemos
The X-tildeSigma BNB state considered to be of symmetry broken (SB) character has been studied by high level multireference variational and full configuration interaction methods. We discuss in great detail the roots of the so-called SB problem and we offer an in depth analysis of the unsuspected re ... [J. Chem. Phys. 138, 224302 (2013)] published Tue Jun 11, 2013.

Coarsening kinetics in demixed lead borate melts

A. Dittmar, H. Bornhoft, and J. Deubener
Lead borate melts have been demixed at temperatures in range from 723 to 773 K for times up to 20 h. It is found that increasing time and temperature lead to characteristic changes in the size distribution of boron trioxide drops in the lead-rich glassy matrix (<80.7 mol. % BO). The increase of the ... [J. Chem. Phys. 138, 224502 (2013)] published Mon Jun 10, 2013.

Strain-induced structure transformations on Si(111) and Ge(111) surfaces: A combined density-functional and scanning tunneling microscopy study

R. Zhachuk, S. Teys, and J. Coutinho
Si(111) and Ge(111) surface formation energies were calculated using density functional theory for various biaxial strain states ranging from 0.04 to 0.04, and for a wide set of experimentally observed surface reconstructions: 3 x 3, 5 x 5, 7 x 7 dimer-adatom-stacking fault reconstructions and ... [J. Chem. Phys. 138, 224702 (2013)] published Mon Jun 10, 2013.

Hydroxylation induced stabilization of near-surface rocksalt nanostructure on wurtzite ZnO structure

Mohnish Pandey and Raj Ganesh S. Pala
We present a density functional study of the structural behavior of zinc oxide nanostructures in basic growth condition which consequently leads to the formation of few layers of hydroxylated rocksalt structure over the wurtzite ZnO structure. We demonstrate the greater stability of the few layers o ... [J. Chem. Phys. 138, 224701 (2013)] published Mon Jun 10, 2013.

Dynamics of supercritical methanol of varying density from first principles simulations: Hydrogen bond fluctuations, vibrational spectral diffusion, and orientational relaxation

Vivek Kumar Yadav and Amalendu Chandra
A first principles study of the dynamics of supercritical methanol is carried out by means of ab initio molecular dynamics simulations. In particular, the fluctuation dynamics of hydroxyl stretch frequencies, hydrogen bonds, dangling hydroxyl groups, and orientation of methanol molecules are investi ... [J. Chem. Phys. 138, 224501 (2013)] published Mon Jun 10, 2013.

Solvent effect on electronic absorption, fluorescence, and phosphorescence of acetone in water: Revisited by quantum mechanics/molecular mechanics (QM/MM) simulations

Haibo Ma and Yingjin Ma
The accurate simulation of fluorescence and phosphorescence spectra in solution remains a huge challenge due to the difficulty of simulating excited state dynamics in condensed phase. In this work we revisit the solvent effect on the electronic absorption, fluorescence, and phosphorescence of aceton ... [J. Chem. Phys. 138, 224505 (2013)] published Mon Jun 10, 2013.

Vibrationally induced charge transfer in a bimolecular model complex in vacuo

Benjamin J. Knurr, Anne B. McCoy, and J. Mathias Weber
We report vibrationally induced charge transfer from nitromethane anion to methyliodide in a molecular complex. Excitation of a CH stretching vibrational transition in either of the molecular constituents results in dissociative electron transfer to the CHI molecule, resulting in I product anions. S ... [J. Chem. Phys. 138, 224301 (2013)] published Mon Jun 10, 2013.

Effects of extraneous surface charges on the enhanced Raman scattering from metallic nanoparticles

H. Y. Chung (鍾弘毅), P. T. Leung (梁培德), and D. P. Tsai (蔡定平)
Motivating by recent experiments on surface enhanced Raman scattering (SERS) from colloidal solutions, we present here a simple model to elucidate the effects of extraneous surface charges on the enhanced Raman signal. The model is based on the well-established Gersten-Nitzan model coupled to the mo ... [J. Chem. Phys. 138, 224101 (2013)] published Mon Jun 10, 2013.

A novel construction of complex-valued Gaussian processes with arbitrary spectral densities and its application to excitation energy transfer

Xin Chen, Jianshu Cao, and Robert J. Silbey
The recent experimental discoveries about excitation energy transfer (EET) in light harvesting antenna (LHA) attract a lot of interest. As an open non-equilibrium quantum system, the EET demands more rigorous theoretical framework to understand the interaction between system and environment and ther ... [J. Chem. Phys. 138, 224104 (2013)] published Mon Jun 10, 2013.

Born-Oppenheimer molecular dynamics and electronic properties of chlorophyll-c in liquid methanol

Benedito J. C. Cabral, Kaline Coutinho, and Sylvio Canuto
First principles Born-Oppenheimer molecular dynamics of chlorophyll-c (chlc) in liquid methanol is reported. The structure of the chromophore-methanol solution is characterized by non-symmetric solvation and by the displacement of a pentacoordinated Mg atom from the pi macrocycle plane of chlc. Non- ... [J. Chem. Phys. 138, 225102 (2013)] published Mon Jun 10, 2013.

On the connection of semiclassical instanton theory with Marcus theory for electron transfer in solution

Philip Shushkov
We present a derivation of Marcus theory of electron transfer in solution starting from semiclassical instanton theory. The conventional semiclassical instanton theory provides an inadequate description of the electron transfer process in the inverted Marcus regime. This has been attributed to the l ... [J. Chem. Phys. 138, 224102 (2013)] published Mon Jun 10, 2013.

Orientation of cholesterol in hybrid bilayer membranes calculated from the phases of methyl resonances in sum frequency generation spectra

P. J. N. Kett, M. T. L. Casford, and P. B. Davies
The phases of Sum Frequency Generation (SFG) vibrational resonances recorded from thin films on metal surfaces provide information on the orientation and tilt angles of the functional groups of molecules in the film. SFG spectra have been simulated for monolayer films in which the adsorbed molecule ... [J. Chem. Phys. 138, 225101 (2013)] published Mon Jun 10, 2013.

The electrostatic response of water to neutral polar solutes: Implications for continuum solvent modeling

Hari S. Muddana, Neil V. Sapra, Andrew T. Fenley, and Michael K. Gilson
Continuum solvation models are widely used to estimate the hydration free energies of small molecules and proteins, in applications ranging from drug design to protein engineering, and most such models are based on the approximation of a linear dielectric response by the solvent. We used explicit-wa ... [J. Chem. Phys. 138, 224504 (2013)] published Mon Jun 10, 2013.

On the stability of fractal globules

Raoul D. Schram, Gerard T. Barkema, and Helmut Schiessel
The fractal globule, a self-similar compact polymer conformation where the chain is spatially segregated on all length scales, has been proposed to result from a sudden polymer collapse. This state has gained renewed interest as one of the prime candidates for the non-entangled states of DNA molecul ... [J. Chem. Phys. 138, 224901 (2013)] published Mon Jun 10, 2013.

Modelling the metal-on-top effect for Pd clusters on the MgO{100} substrate

Ivailo Atanasov, Giovanni Barcaro, Fabio R. Negreiros, Alessandro Fortunelli, and Roy L. Johnston
We introduce a novel empirical model for the adhesion of Pd clusters on the MgO{100} substrate. The new model corrects the known bias of previous models toward structures with large interfaces with the substrate due to the failure to account for the so-called metal-on-top effect, i.e., the enhanceme ... [J. Chem. Phys. 138, 224703 (2013)] published Mon Jun 10, 2013.

Erratum: A quantum propagator for path-integral simulations of rigid molecules [J. Chem. Phys. 134, 054117 (2011)]

Eva G. Noya, Carlos Vega, and Carl McBride
Abstract not available. [J. Chem. Phys. 138, 229901 (2013)] published Mon Jun 10, 2013.

Interpolation of multi-sheeted multi-dimensional potential-energy surfaces via a linear optimization procedure

Daniel Opalka and Wolfgang Domcke
Significant progress has been achieved in recent years with the development of high-dimensional permutationally invariant analytic Born-Oppenheimer potential-energy surfaces, making use of polynomial invariant theory. In this work, we have developed a generalization of this approach which is suitabl ... [J. Chem. Phys. 138, 224103 (2013)] published Mon Jun 10, 2013.

Pattern formation of anisotropic molecules on surfaces under non-equilibrium conditions as described by a minimum model

Andreas Heuer, Pritam Kumar Jana, and Fabian Lied
The self-organization of lipophilic chain molecules on surfaces in vacuum deposition experiments has been recently studied by Monte Carlo simulations of a coarse grained microscopic model system. Surprisingly, the final potential energy depends in a non-monotonous way on the chosen flux and the surf ... [J. Chem. Phys. 138, 214705 (2013)] published Fri Jun 7, 2013.

Communication: Extension of a universal explicit electron correlation correction to general complete active spaces

Robin Haunschild, Lan Cheng, Debashis Mukherjee, and Wim Klopper
We present the extension of a recently proposed universal explicit electron correlation (F12) correction for multi-reference perturbation theories to general complete active spaces and arbitrary choices of complete active space self-consistent field (CASSCF) orbitals. This F12 correction is applied ... [J. Chem. Phys. 138, 211101 (2013)] published Fri Jun 7, 2013.

High resolution spatial map imaging of a gaseous target

Martin Stei, Johannes von Vangerow, Rico Otto, Aditya H. Kelkar, Eduardo Carrascosa et al.
Electrostatic ion imaging with the velocity map imaging mode is a widely used method in atomic and molecular physics and physical chemistry. In contrast, the spatial map imaging (SMI) mode has received very little attention, despite the fact that it has been proposed earlier [A. T. J. B. Eppink and ... [J. Chem. Phys. 138, 214201 (2013)] published Fri Jun 7, 2013.

Alternative selection rules for one- and two-photon transitions in tribenzotetraazachlorin: Quasi-centrosymmetrical pi-conjugation pathway of formally non-centrosymmetrical molecule

Nikolay S. Makarov, Mikhail Drobizhev, Geoffrey Wicks, Elena A. Makarova, Evgeny A. Lukyanets et al.
We compare the two-photon absorption (2PA) spectra of non-centrosymmetrical metal-free tribenzo-tetraazachlorin (HTBTAC) and analogous symmetrical tetra-tert-butyl-phthalocyanine (HTtBuPc). Surprisingly, despite formal lack of center of inversion, the 2PA spectrum of HTBTAC displays a two-photon all ... [J. Chem. Phys. 138, 214314 (2013)] published Fri Jun 7, 2013.

Zinc oxide nanotubes: An ab initio investigation of their structural, vibrational, elastic, and dielectric properties

V. Lacivita, A. Erba, Y. Noel, R. Orlando, Ph. D'Arco et al.
Structural, vibrational, elastic, and dielectric properties of ZnO single-walled nanotubes are investigated theoretically. Calculations are carried out by using a Gaussian basis set and the B3LYP hybrid functional as implemented in the periodic ab initio CRYSTAL code. Nanotubes with increasing radiu ... [J. Chem. Phys. 138, 214706 (2013)] published Fri Jun 7, 2013.

Communication: Substrate induced dehydrogenation: Transformation of octa-ethyl-porphyrin into tetra-benzo-porphyrin

D. van Vorden, M. Lange, M. Schmuck, J. Schaffert, M. C. Cottin et al.
Individual molecules of octa-ethyl-porhphyrin-iron(III)-chloride adsorbed on a Cu(111) surface are studied by scanning tunneling microscopy. Upon moderate heating the molecules are found to transform into Fe-tetra-benzo-porphyrin at a surprisingly low temperature of 380 K. If the annealing is interr ... [J. Chem. Phys. 138, 211102 (2013)] published Fri Jun 7, 2013.

Subdiffusive exciton motion in systems with heavy-tailed disorder

S. M. Vlaming, V. A. Malyshev, A. Eisfeld, and J. Knoester
We study the transport of collective excitations (Frenkel excitons) in systems with static disorder in the transition energies, not limiting ourselves to Gaussian transition energy distributions. Instead, we generalize this model to the wider class of Levy stable distributions, characterized by heav ... [J. Chem. Phys. 138, 214316 (2013)] published Fri Jun 7, 2013.

Interaction of the NO 3ppi Rydberg state with Ar: Potential energy surfaces and spectroscopy

Olga V. Ershova, Jacek Klos, Joe P. Harris, Adrian M. Gardner, Victor M. Tame-Reyes et al.
We present the experimental and simulated (2+1) REMPI spectrum of the C-tildePi state of the NOAr complex, in the vicinity of the 3p Rydberg state of NO. Two Rydberg states of NO are expected in this energy region: the CPi (3ppi) and DSigma (3psigma) states, and we concentrate on the former here. Wh ... [J. Chem. Phys. 138, 214313 (2013)] published Fri Jun 7, 2013.

The electronic states of pyridine-N-oxide studied by VUV photoabsorption and ab initio configuration interaction computations

Michael H. Palmer, Soren Vronning Hoffmann, Nykola C. Jones, Elliott R. Smith, and Dennis L. Lichtenberger
The first vacuum-ultraviolet absorption spectrum of pyridine-N-oxide has been obtained, and has led to the identification of nearly 30 Rydberg states. These states were identified by use of the vibrational envelope (footprint) of the UV-photoelectron spectrum, and are based on the first to the third ... [J. Chem. Phys. 138, 214317 (2013)] published Fri Jun 7, 2013.

Excitons and polaritons in quasi-molecular eigenbasis of the excitation hopping system interacting with a photon field

Suc-Kyoung Hong, Jae Seok Yoon, and Seog Woo Nam
We report studies of excitons and polaritons in the quasi-molecular eigenbasis of a nano-aggregate, in the model of excitation transfer with, or without, photon-exciton coupling. We evaluate the effective interaction between quasi-molecular subsystems in quasi-molecular eigenbasis representation, wi ... [J. Chem. Phys. 138, 214315 (2013)] published Fri Jun 7, 2013.

Optimization of nonlinear optical localization using electromagnetic surface fields (NOLES) imaging

Jeremy W. Jarrett, Manabendra Chandra, and Kenneth L. Knappenberger, Jr.
The use of plasmon amplification of nonlinear optical wave-mixing signals to generate optical images in which the position of the scattering point source can be determined with nanometer accuracy is described. Solid gold nanosphere dimers were used as a model system for the nonlinear medium, which c ... [J. Chem. Phys. 138, 214202 (2013)] published Fri Jun 7, 2013.

Vibrational and structural properties of amorphous n-butanol: A complementary Raman spectroscopy and X-ray diffraction study

Alain Hedoux, Yannick Guinet, L. Paccou, P. Derollez, and F. Danede
Raman spectroscopy and X-ray diffraction experiments were performed in the liquid, undercooled liquid, and glassy states of n-butanol. Clear correlated signatures are obtained below the melting temperature, from both temperature dependences of the low-wavenumber vibrational excitations and the inter ... [J. Chem. Phys. 138, 214506 (2013)] published Fri Jun 7, 2013.

A method of determining RNA conformational ensembles using structure-based calculations of residual dipolar couplings

Aditi N. Borkar, Alfonso De Simone, Rinaldo W. Montalvao, and Michele Vendruscolo
We describe a method of determining the conformational fluctuations of RNA based on the incorporation of nuclear magnetic resonance (NMR) residual dipolar couplings (RDCs) as replica-averaged structural restraints in molecular dynamics simulations. In this approach, the alignment tensor required to ... [J. Chem. Phys. 138, 215103 (2013)] published Fri Jun 7, 2013.

Heterogeneity in binary mixtures of dimethyl sulfoxide and glycerol: Fluorescence correlation spectroscopy

Shyamtanu Chattoraj, Rajdeep Chowdhury, Shirsendu Ghosh, and Kankan Bhattacharyya
Diffusion of four coumarin dyes in a binary mixture of dimethyl sulfoxide (DMSO) and glycerol is studied using fluorescence correlation spectroscopy (FCS). The coumarin dyes are C151, C152, C480, and C481. In pure DMSO, all the four dyes exhibit a very narrow (almost uni-modal) distribution of diffu ... [J. Chem. Phys. 138, 214507 (2013)] published Fri Jun 7, 2013.

Determining the bending modulus of a lipid membrane by simulating buckling

Mingyang Hu (胡明暘), Patrick Diggins, IV, and Markus Deserno
The force needed to buckle a thin elastic surface is proportional to its bending rigidity. This fact suggests using a buckling setup to measure the bending modulus of lipid membranes. Extending the work of Noguchi [Phys. Rev. E 83, 061919 (2011)], we systematically derive highly accurate analytical ... [J. Chem. Phys. 138, 214110 (2013)] published Fri Jun 7, 2013.

Path-integral simulations with fermionic and bosonic reservoirs: Transport and dissipation in molecular electronic junctions

Lena Simine and Dvira Segal
We expand iterative numerically exact influence functional path-integral tools and present a method capable of following the nonequilibrium time evolution of subsystems coupled to multiple bosonic and fermionic reservoirs simultaneously. Using this method, we study the real-time dynamics of charge t ... [J. Chem. Phys. 138, 214111 (2013)] published Fri Jun 7, 2013.

Electron reemission processes following photoelectron recapture due to post-collision interaction in inner-shell photoionization of water molecules

Y. Hikosaka, M. Sawa, M. Nakano, K. Soejima, P. Lablanquie et al.
Electron reemission following photoelectron recapture due to post-collision interaction has been studied at 0.7 eV the inner-shell photoionization threshold of water molecules, using a multi-electron coincidence method. Electron reemissions after single Auger decay occur from O and OH fragments whic ... [J. Chem. Phys. 138, 214308 (2013)] published Thu Jun 6, 2013.

HCN and HCNH: New insight into the structure and dynamics from mass-selected threshold photoelectron spectra

Fabian Holzmeier, Melanie Lang, Kilian Hader, Patrick Hemberger, and Ingo Fischer
In this paper, we reinvestigate the photoionization of nitrogen containing reactive intermediates of the composition HCN and HCNH, molecules of importance in astrochemistry and biofuel combustion. In particular, HCN is also of considerable interest to theory, because of its complicated potential ene ... [J. Chem. Phys. 138, 214310 (2013)] published Thu Jun 6, 2013.

Evaluation of coarse-grained mapping schemes for polysaccharide chains in cellulose

Sergiy Markutsya, Ajitha Devarajan, John Y. Baluyut, Theresa L. Windus, Mark S. Gordon et al.
A fundamental understanding of the intermolecular forces that bind polysaccharide chains together in cellulose is crucial for designing efficient methods to overcome the recalcitrance of lignocellulosic biomass to hydrolysis. Because the characteristic time and length scales for the degradation of c ... [J. Chem. Phys. 138, 214108 (2013)] published Thu Jun 6, 2013.

Fluorescence correlation spectroscopy of repulsive systems: Theory, simulation, and experiment

Ligang Feng, Jingfa Yang, Jiang Zhao, Dapeng Wang, Kaloian Koynov et al.
The theoretical basis of fluorescence correlation spectroscopy (FCS) for repulsive systems, such as charged colloids or macromolecules, has been further expanded and developed. It is established that the collective correlation function can no longer be fitted using the theoretical model of non-inter ... [J. Chem. Phys. 138, 214902 (2013)] published Thu Jun 6, 2013.

Pressure-induced isosymmetric phase transition in sulfamic acid: A combined Raman and x-ray diffraction study

Qian Li, Shourui Li, Kai Wang, Xiaodong Li, Jing Liu et al.
High-pressure behaviors of hydrogen-bonded molecular crystal, sulfamic acid (NHSO, SA), have been investigated using Raman spectroscopy and synchrotron X-ray diffraction (XRD) techniques up to the pressure of ~20 GPa. Under ambient conditions, molecules of SA are arranged in puckered layers and held ... [J. Chem. Phys. 138, 214505 (2013)] published Thu Jun 6, 2013.

Diffusion of hydrogen fluoride in solid parahydrogen

Hiroki Ooe, Yuki Miyamoto, Susumu Kuma, Kentarou Kawaguchi, Kyo Nakajima et al.
We studied diffusion of hydrogen fluoride (HF) in solid parahydrogen (pH) around 4 K. Diffusion rates were determined from time dependence of FT-IR spectra of HF monomers. The absorption of HF monomers shows temporal decay due to dimerization reaction via diffusion. It was found that the rates are a ... [J. Chem. Phys. 138, 214309 (2013)] published Thu Jun 6, 2013.

Necessary symmetry conditions for the rotation of light

Ivan Fernandez-Corbaton, Xavier Vidal, Nora Tischler, and Gabriel Molina-Terriza
Two conditions on symmetries are identified as necessary for a linear scattering system to be able to rotate the linear polarization of light: Lack of at least one mirror plane of symmetry and electromagnetic duality symmetry. Duality symmetry is equivalent to the conservation of the helicity of lig ... [J. Chem. Phys. 138, 214311 (2013)] published Thu Jun 6, 2013.

In what time scale proton transfer takes place in a live CHO cell?

Supratik Sen Mojumdar, Rajdeep Chowdhury, Amit Kumar Mandal, and Kankan Bhattacharyya
Excited state proton transfer (ESPT) of pyranine (8-hydroxypyrene-1,3,6-trisulfonate, HPTS) in a live Chinese hamster ovary (CHO) cell is studied by time resolved confocal microscopy. The cytoplasm region of the cell is stained by a photoacid, HPTS (HA). The time constant of initial proton transfer ... [J. Chem. Phys. 138, 215102 (2013)] published Thu Jun 6, 2013.

Path-breaking schemes for nonequilibrium free energy calculations

Riccardo Chelli, Cristina Gellini, Giangaetano Pietraperzia, Edoardo Giovannelli, and Gianni Cardini
We propose a path-breaking route to the enhancement of unidirectional nonequilibrium simulations for the calculation of free energy differences via Jarzynski's equality [C. Jarzynski, Phys. Rev. Lett. 78, 2690 (1997)]. One of the most important limitations of unidirectional nonequilibrium simulation ... [J. Chem. Phys. 138, 214109 (2013)] published Thu Jun 6, 2013.

High resolution electron microscopy of Ag-clusters in crystalline and non-crystalline morphologies grown inside superfluid helium nanodroplets

Alexander Volk, Philipp Thaler, Markus Koch, Evelin Fisslthaler, Werner Grogger et al.
We present a first investigation of structural properties of Ag clusters with a diameter of up to 5.5 nm grown inside superfluid helium nanodroplets (He) and deposited on an amorphous C surface. With high resolution transmission electron microscope images we are able to show that in addition to the ... [J. Chem. Phys. 138, 214312 (2013)] published Thu Jun 6, 2013.