Journal of Chemical Physics: All Topics

Liquid-crystal mediated nanoparticle interactions and gel formation

Jonathan K. Whitmer, Abhijeet A. Joshi, Tyler F. Roberts, and Juan J. de Pablo
Colloidal particles embedded within nematic liquid crystals exhibit strong anisotropic interactions arising from preferential orientation of nematogens near the particle surface. Such interactions are conducive to forming branched, gel-like aggregates. Anchoring effects also induce interactions betw ... [J. Chem. Phys. 138, 194903 (2013)] published Fri May 17, 2013.

Uncertainty quantification in MD simulations of concentration driven ionic flow through a silica nanopore. I. Sensitivity to physical parameters of the pore

F. Rizzi, R. E. Jones, B. J. Debusschere, and O. M. Knio
In this article, uncertainty quantification is applied to molecular dynamics (MD) simulations of concentration driven ionic flow through a silica nanopore. We consider a silica pore model connecting two reservoirs containing a solution of sodium (Na) and chloride (Cl) ions in water. An ad hoc concen ... [J. Chem. Phys. 138, 194104 (2013)] published Fri May 17, 2013.

Uncertainty quantification in MD simulations of concentration driven ionic flow through a silica nanopore. II. Uncertain potential parameters

F. Rizzi, R. E. Jones, B. J. Debusschere, and O. M. Knio
This article extends the uncertainty quantification analysis introduced in Paper I for molecular dynamics (MD) simulations of concentration driven ionic flow through a silica nanopore. Attention is now focused on characterizing, for a fixed pore diameter of D = 21 A, the sensitivity of the system to ... [J. Chem. Phys. 138, 194105 (2013)] published Fri May 17, 2013.

A new ab initio based global HOOH(1A[double-prime]) potential energy surface for the O(P) + HO(XA) <--> OH(XPi) + OH(XPi) reaction

Jun Li and Hua Guo
An accurate global potential energy surface is developed for the title reaction by fitting more than 36 000 of ab initio points at the CCSD(T)/AVTZ level using the permutation invariant polynomial method. The canonical rate constants for both the forward and reverse directions of the title reaction ... [J. Chem. Phys. 138, 194304 (2013)] published Thu May 16, 2013.

Density functional theory study of the organic functionalization of hydrogenated silicene

Pamela Rubio-Pereda and Noboru Takeuchi
Silicene, the silicon analogous of graphene, is a newly synthesized two-dimensional nanomaterial, with unique features and promising potential applications. In this paper we present density functional theory calculations of the organic functionalization of hydrogenated silicene with acetylene, ethyl ... [J. Chem. Phys. 138, 194702 (2013)] published Thu May 16, 2013.

Potential energy curves via double electron-attachment calculations: Dissociation of alkali metal dimers

Monika Musial, Katarzyna Kowalska-Szojda, Dmitry I. Lyakh, and Rodney J. Bartlett
The recently developed method [M. Musial, J. Chem. Phys. 136, 134111 (2012)] to study double electron attached states has been applied to the description of the ground and excited state potential energy curves of the alkali metal dimers. The method is based on the multireference coupled cluster sche ... [J. Chem. Phys. 138, 194103 (2013)] published Thu May 16, 2013.

KAg(VO) as a candidate p-type transparent conducting oxide

Jino Im, Giancarlo Trimarchi, Haowei Peng, Arthur J. Freeman, Veerle Cloet et al.
For a material to be a good p-type transparent conducting oxide (TCO), it must simultaneously satisfy several design principles regarding its bulk and defect phase thermochemistry, its optical absorption spectrum, and its electric transport properties. Recently, we predicted AgVO to be p-type but wi ... [J. Chem. Phys. 138, 194703 (2013)] published Thu May 16, 2013.

Functionalization of carbon nanotubes with CH, NH fragments, COOH and OH groups

Karolina Z. Milowska and Jacek A. Majewski
We present results of extensive theoretical studies concerning stability, morphology, and band structure of single wall carbon nanotubes (CNTs) covalently functionalized by CH (for n = 2,3,4), NH (for n = 1,2,3,4), COOH, and OH groups. These studies are based on ab initio calculations in the framewo ... [J. Chem. Phys. 138, 194704 (2013)] published Thu May 16, 2013.

Electronic structure and quantum dynamics of photoinitiated dissociation of O on rutile TiO nanocluster

Pratik P. Dholabhai and Hua-Gen Yu
The adsorption and photoinitiated dissociation of molecular oxygen on reduced rutile TiO nanocluster have been studied using a hybrid density functional theory (DFT)/time-dependent DFT approach and a time-dependent wavepacket dynamics method. Results show that the most favorable state for O at the b ... [J. Chem. Phys. 138, 194705 (2013)] published Thu May 16, 2013.

Communication: State-to-state photodissociation study by the two-color VUV-VUV laser pump-probe time-slice velocity-map-imaging-photoion method

Hong Gao, Yu Song, William M. Jackson, and C. Y. Ng
We demonstrate that combining two independently tunable vacuum ultraviolet (VUV) lasers and the time-slice velocity-map-imaging-photoion (VMI-PI) method allows the rovibronically state-selected photodissociation study of CO in the VUV region along with the state-selective detection of product C(P) u ... [J. Chem. Phys. 138, 191102 (2013)] published Thu May 16, 2013.

Doubly electron-attached and doubly ionized equation-of-motion coupled-cluster methods with 4-particle2-hole and 4-hole2-particle excitations and their active-space extensions

Jun Shen and Piotr Piecuch
The full and active-space doubly electron-attached (DEA) and doubly ionized (DIP) equation-of-motion coupled-cluster (EOMCC) methods with up to 4-particle2-hole (4p-2h) and 4-hole2-particle (4h-2p) excitations are developed. By examining bond breaking in F and low-lying singlet and triplet states in ... [J. Chem. Phys. 138, 194102 (2013)] published Thu May 16, 2013.

Intermolecular interactions and the thermodynamic properties of supercritical fluids

Tesfaye M. Yigzawe and Richard J. Sadus
The role of different contributions to intermolecular interactions on the thermodynamic properties of supercritical fluids is investigated. Molecular dynamics simulation results are reported for the energy, pressure, thermal pressure coefficient, thermal expansion coefficient, isothermal and adiabat ... [J. Chem. Phys. 138, 194502 (2013)] published Thu May 16, 2013.

Numerical study of a slip-link model for polymer melts and nanocomposites

Diego Del Biondo, Elian M. Masnada, Samy Merabia, Marc Couty, and Jean-Louis Barrat
We present a numerical study of the slip link model introduced by Likhtman for describing the dynamics of dense polymer melts. After reviewing the technical aspects associated with the implementation of the model, we extend previous work in several directions. The dependence of the relaxation modulu ... [J. Chem. Phys. 138, 194902 (2013)] published Wed May 15, 2013.

Elementary steps of the catalytic NO reduction with NH: Cluster studies on adsorbate diffusion and dehydrogenation at vanadium oxide substrate

M. Gruber and K. Hermann
We discuss the details of important steps of the selective catalytic reduction (SCR) of NO at model VO(010) substrate. First, diffusion processes at the substrate surface are considered where hydrogen and ammonium, NH, are used as examples. Hydrogen diffusion, a prerequisite for water formation invo ... [J. Chem. Phys. 138, 194701 (2013)] published Wed May 15, 2013.

The structures of neutral transition metal doped silicon clusters, SiX (n = 69; X = V, Mn)

Pieterjan Claes, Vu Thi Ngan, Marko Haertelt, Jonathan T. Lyon, Andre Fielicke et al.
We present a combined experimental and theoretical investigation of small neutral vanadium and manganese doped silicon clusters SiX (n = 69, X = V, Mn). These species are studied by infrared multiple photon dissociation and mass spectrometry. Structural identification is achieved by comparison of th ... [J. Chem. Phys. 138, 194301 (2013)] published Wed May 15, 2013.

Coarse-grain simulations of active molecular machines in lipid bilayers

Mu-Jie Huang, Raymond Kapral, Alexander S. Mikhailov, and Hsuan-Yi Chen
A coarse-grain method for simulations of the dynamics of active protein inclusions in lipid bilayers is described. It combines the previously proposed hybrid simulations of bilayers [M.-J. Huang, R. Kapral, A. S. Mikhailov, and H.-Y. Chen, J. Chem. Phys. 137, 055101 (2012)], based on molecular dynam ... [J. Chem. Phys. 138, 195101 (2013)] published Wed May 15, 2013.

The ethyl radical in superfluid helium nanodroplets: Rovibrational spectroscopy and ab initio computations

Paul L. Raston, Jay Agarwal, Justin M. Turney, Henry F. Schaefer, III, and Gary E. Douberly
The ethyl radical has been isolated and spectroscopically characterized in He nanodroplets. The band origins of the five CH stretch fundamentals are shifted by < 2 cm from those reported for the gas phase species [S. Davis, D. Uy, and D. J. Nesbitt, J. Chem. Phys. 112, 1823 (2000); T. Haber, A. C. B ... [J. Chem. Phys. 138, 194303 (2013)] published Wed May 15, 2013.

Communication: Pressure fluctuations in isotropic solids and fluids

J. P. Wittmer, H. Xu, P. Polinska, F. Weysser, and J. Baschnagel
Comparing isotropic solids and fluids at either imposed volume or pressure, we investigate various correlations of the instantaneous pressure and its ideal and excess contributions. Focusing on the compression modulus K, it is emphasized that the stress fluctuation representation of the elastic modu ... [J. Chem. Phys. 138, 191101 (2013)] published Wed May 15, 2013.

Structure of kaolinite and influence of stacking faults: Reconciling theory and experiment using inelastic neutron scattering analysis

Claire E. White, Gordon J. Kearley, John L. Provis, and Daniel P. Riley
The structure of kaolinite at the atomic level, including the effect of stacking faults, is investigated using inelastic neutron scattering (INS) spectroscopy and density functional theory (DFT) calculations. The vibrational dynamics of the standard crystal structure of kaolinite, calculated using D ... [J. Chem. Phys. 138, 194501 (2013)] published Wed May 15, 2013.

Response to Comment on `Unified explanation of the anomalous dynamic properties of highly asymmetric polymer blends' [J. Chem. Phys. 138, 197101 (2013)]

K. L. Ngai and S. Capaccioli
The Comment of Colmenero asserts no change in F(Q,t) of the poly(ethylene oxide) (PEO) chains in blends with poly(methyl methacrylate) on crossing times of about 12 ns in data obtained by neutron scattering experiments and simulations. The assertion is opposite to that reported in the original paper ... [J. Chem. Phys. 138, 197102 (2013)] published Wed May 15, 2013.

Water nanodroplets: Predictions of five model potentials

Sergey Kazachenko and Ajit J. Thakkar
Putative global minima for five intermolecular potential energy models are reported for water clusters (HO) with n <= 55. The models studied include three empirical, pairwise-additive potential energy surfaces, TIP4P, TIP4P-Ew, and TIP4P/2005, which use fixed point charges and rigid monomers. The ot ... [J. Chem. Phys. 138, 194302 (2013)] published Wed May 15, 2013.

Comment on Unified explanation of the anomalous dynamic properties of highly asymmetric polymer blends [J. Chem. Phys. 138, 054903 (2013)]

J. Colmenero
In a recent paper by Ngai and Capaccioli [Unified explanation of the anomalous dynamic properties of highly asymmetric polymer blends, J. Chem. Phys. 138, 054903 (2013)] the authors claimed that the so-called coupling model (CM) provides a unified explanation of all dynamical anomalies that have bee ... [J. Chem. Phys. 138, 197101 (2013)] published Wed May 15, 2013.

Non-linear eigensolver-based alternative to traditional SCF methods

B. Gavin and E. Polizzi
The self-consistent procedure in electronic structure calculations is revisited using a highly efficient and robust algorithm for solving the non-linear eigenvector problem, i.e., H({psi})psi = Epsi. This new scheme is derived from a generalization of the FEAST eigenvalue algorithm to account for th ... [J. Chem. Phys. 138, 194101 (2013)] published Wed May 15, 2013.

A density functional theory of chiral block copolymer melts

Shih-Hao Wang, Toshihiro Kawakatsu, Peilong Chen, and Chun-Yi David Lu
A density functional theory is developed for the diblock copolymer melt, where one block contains the segment orientation dependent chiral interaction. In addition to the standard (scalar) pair interaction between the two types of monomers, the chiral block has the additional pairwise interaction, w ... [J. Chem. Phys. 138, 194901 (2013)] published Wed May 15, 2013.

Communication: A case where the hard/soft acid/base principle holds regardless of acid/base strength

Paul W. Ayers and Carlos Cardenas
We show that the hard/soft acid/base principle holds when electron-transfer effects are dominant and the weaker acid and stronger base are harder than the other acidic and basic reagents. In this case the preference of strong acids for strong bases and weak acids for weak bases reinforces the prefer ... [J. Chem. Phys. 138, 181106 (2013)] published Tue May 14, 2013.

A maximum entropy thermodynamics of small systems

Purushottam D. Dixit
We present a maximum entropy approach to analyze the state space of a small system in contact with a large bath, e.g., a solvated macromolecular system. For the solute, the fluctuations around the mean values of observables are not negligible and the probability distribution P(r) of the state space ... [J. Chem. Phys. 138, 184111 (2013)] published Tue May 14, 2013.

Anisotropy induced crossover from weakly to strongly first order melting of two dimensional solids

Rakesh S. Singh, Mantu Santra, and Biman Bagchi
Melting and freezing transitions in two dimensional (2D) systems are known to show highly unusual characteristics. Most of the earlier studies considered atomic systems: the melting of 2D molecular solids is still largely unexplored. In order to understand the role of anisotropy as well as multiple ... [J. Chem. Phys. 138, 184507 (2013)] published Tue May 14, 2013.

Variation of droplet acidity during evaporation

Anatoly Malevanets and Styliani Consta
Variation of acidity and associated chemical changes of macromolecules in evaporating droplets is of central importance in electrosprayed aerosols. We study changes in acidity during evolution of a droplet that is composed of solvent and a charge binding macromolecule. We analyze the acidity of the ... [J. Chem. Phys. 138, 184312 (2013)] published Tue May 14, 2013.

Two-photon-induced singlet fission in rubrene single crystal

Lin Ma, Gegham Galstyan, Keke Zhang, Christian Kloc, Handong Sun et al.
The two-photon-induced singlet fission was observed in rubrene single crystal and studied by use of femtosecond pump-probe spectroscopy. The location of two-photon excited states was obtained from the nondegenerate two-photon absorption (TPA) spectrum. Time evolution of the two-photon-induced transi ... [J. Chem. Phys. 138, 184508 (2013)] published Tue May 14, 2013.

Vibronic effects on the low-lying electronic excitations in CO induced by electron impact

Noboru Watanabe, Tsukasa Hirayama, Daisuke Suzuki, and Masahiko Takahashi
We report an angle-resolved electron energy loss spectroscopy (EELS) study on the valence-shell electronic excitations of CO. Experimentally, momentum-transfer-dependent generalized oscillator strengths (GOSs) or GOS profiles for low-lying electronic excitations have been derived from EELS spectra m ... [J. Chem. Phys. 138, 184311 (2013)] published Tue May 14, 2013.

Kinetic theory of amyloid fibril templating

Jeremy D. Schmit
The growth of amyloid fibrils requires a disordered or partially unfolded protein to bind to the fibril and adapt the same conformation and alignment established by the fibril template. Since the H-bonds stabilizing the fibril are interchangeable, it is inevitable that H-bonds form between incorrect ... [J. Chem. Phys. 138, 185102 (2013)] published Tue May 14, 2013.

On trajectory-based nonadiabatic dynamics: Bohmian dynamics versus trajectory surface hopping

Basile F. E. Curchod and Ivano Tavernelli
In this work, we present a complete derivation of the NonAdiabatic Bohmian DYnamics (NABDY) equations of motion. This approach naturally emerges from a transformation of the molecular time-dependent Schrodinger equation in the adiabatic representation of the electronic states. The numerical implemen ... [J. Chem. Phys. 138, 184112 (2013)] published Tue May 14, 2013.

Including nuclear quantum effects into highly correlated electronic structure calculations of weakly bound systems

Nestor F. Aguirre, Pablo Villarreal, Gerardo Delgado-Barrio, Edwin Posada, Andres Reyes et al.
An interface between the APMO code and the electronic structure package MOLPRO is presented. The any particle molecular orbital APMO code [Gonzalez et al., Int. J. Quantum Chem. 108, 1742 (2008)] implements the model where electrons and light nuclei are treated simultaneously at Hartree-Fock or seco ... [J. Chem. Phys. 138, 184113 (2013)] published Tue May 14, 2013.

Conformational isomerisms and nano-aggregation in substituted alkylammonium nitrates ionic liquids: An x-ray and computational study of 2-methoxyethylammonium nitrate

Marco Campetella, Lorenzo Gontrani, Enrico Bodo, Francesca Ceccacci, Flaminia Cesare Marincola et al.
In this study, we discuss, using molecular dynamics simulations and energy-dispersive x-ray diffraction data, how a conformational isomerism can dramatically alter the nanosegregation phenomena that take place in a prototypical ionic liquid. The diffraction patterns of liquid 2-methoxyethylammonium ... [J. Chem. Phys. 138, 184506 (2013)] published Tue May 14, 2013.

Adsorption and diffusion of the Rh and Au adatom on graphene moire/Ru(0001)

Lymarie Semidey-Flecha, Dieh Teng, Bradley F. Habenicht, David S. Sholl, and Ye Xu
Detailed density functional theory calculations have been performed to investigate the adsorption and diffusion of the Rh and Au adatom on the graphene moire superstructure on Ru(0001). The adsorption energies of each adatom in all of the non-equivalent C-top and C ring center sites on the graphene ... [J. Chem. Phys. 138, 184710 (2013)] published Tue May 14, 2013.

Communication: Dynamical embedding: Correct quantum response from coupling TDDFT for a small cluster with classical near-field electrodynamics for an extended region

Yi Gao and Daniel Neuhauser
We show how to obtain the correct electronic response of a large system by embedding; a small region is propagated by TDDFT (time-dependent density functional theory) simultaneously with a classical electrodynamics evolution using the Near-Field method over a larger external region. The propagations ... [J. Chem. Phys. 138, 181105 (2013)] published Mon May 13, 2013.

Si isotopic structure of the infrared absorption of the fully hydrogenated vacancy in silicon

B. Clerjaud and B. Pajot
An infrared absorption spectrum consisting in three lines observed around 2223 cm at liquid helium temperature characterizes a defect common in silicon crystals containing hydrogen. Several investigations of this spectrum have converged towards its assignment to a fully hydrogenated lattice vacancy ... [J. Chem. Phys. 138, 184505 (2013)] published Mon May 13, 2013.

Dual effect of crowders on fibrillation kinetics of polypeptide chains revealed by lattice models

Nguyen Truong Co, Chin-Kun Hu, and Mai Suan Li
We have developed the lattice model for describing polypeptide chains in the presence of crowders. The influence of crowding confinement on the fibrillation kinetics of polypeptide chains is studied using this model. We observed the non-trivial behavior of the fibril formation time tau that it decre ... [J. Chem. Phys. 138, 185101 (2013)] published Mon May 13, 2013.

Velocity relaxation of a particle in a confined compressible fluid

Rei Tatsumi and Ryoichi Yamamoto
The velocity relaxation of an impulsively forced spherical particle in a fluid confined by two parallel plane walls is studied using a direct numerical simulation approach. During the relaxation process, the momentum of the particle is transmitted in the ambient fluid by viscous diffusion and sound ... [J. Chem. Phys. 138, 184905 (2013)] published Mon May 13, 2013.

Experimental study of the reactive processes in the gas phase K + i-CHCl collisions: A comparison with Li and Na ions

J. Aguilar, J. M. Lucas, J. de Andres, M. Alberti, D. Bassi et al.
Reactive collisions between alkali ions (Li, Na, and K) and halogenated hydrocarbon molecules have been studied recently in our research group. In this paper, we have reported on the K + i-CHCl system in the 0.2014.00 eV center-of-mass energy range using a radio frequency guided-ion beam apparatus d ... [J. Chem. Phys. 138, 184310 (2013)] published Mon May 13, 2013.

Interpreting medium ring canonical conformers by a triangular plane tessellation of the macrocycle

Pegah Khalili, Christopher B. Barnett, and Kevin J. Naidoo
Cyclic conformational coordinates are essential for the distinction of molecular ring conformers as the use of Cremer-Pople coordinates have illustrated for five- and six-membered rings. Here, by tessellating medium rings into triangular planes and using the relative angles made between triangular p ... [J. Chem. Phys. 138, 184110 (2013)] published Mon May 13, 2013.

Steady-state simulation of metastable stochastic chemical systems

Andreas Milias-Argeitis and John Lygeros
We address the problem of steady-state simulation for metastable continuous-time Markov chains with application to stochastic chemical kinetics. Such systems are characterized by the existence of two or more pseudo-equilibrium states and very slow convergence towards global equilibrium. Approximatio ... [J. Chem. Phys. 138, 184109 (2013)] published Mon May 13, 2013.

Fukui function and response function for nonlocal and fractional systems

Degao Peng and Weitao Yang
We present extensions to our previous work on Fukui functions and linear-response functions [W. Yang, A. J. Cohen, F. D. Proft, and P. Geerlings, J. Chem. Phys. 136, 144110 (2012)]. Viewed as energy derivatives with respect to the number of electrons and the external potential, all second-order deri ... [J. Chem. Phys. 138, 184108 (2013)] published Mon May 13, 2013.

Communication: Explicitly-correlated second-order correction to the correlation energy in the random-phase approximation

Anna-Sophia Hehn and Wim Klopper
Within the framework of density-functional theory, the basis-set convergence of energies obtained from the random-phase approximation to the correlation energy is equally slow as in wavefunction theory, as for example in coupled-cluster or many-body perturbation theory. Fortunately, the slow basis-s ... [J. Chem. Phys. 138, 181104 (2013)] published Fri May 10, 2013.

Communication: Excitation band modulation with high-order photonic band gap in PMMA:Eu(TTA)(TPPO) opals

Wen Xu, Xue Bai, Yongsheng Zhu, Tong Liu, Sai Xu et al.
Changes in the excitation spectra of luminescent species inserted in photorefractive crystals as a function of changes in the high-order photonic band gap (PBG) have not been previously observed. In this communication, we present our results monitoring the excitation band of Eu(TTA)(TPPO) inserted i ... [J. Chem. Phys. 138, 181103 (2013)] published Fri May 10, 2013.

Communication: Electronic structure of the solvated chloride anion from first principles molecular dynamics

Cui Zhang, Tuan Anh Pham, Francois Gygi, and Giulia Galli
We present first principles molecular dynamics simulations of the chloride anion in liquid water performed using gradient-corrected and hybrid density functionals. We show that it is necessary to use hybrid functionals both for the generation of molecular dynamics trajectories and for the calculatio ... [J. Chem. Phys. 138, 181102 (2013)] published Fri May 10, 2013.

An analytical continuation approach for evaluating emission lineshapes of molecular aggregates and the adequacy of multichromophoric Forster theory

Leonardo Banchi, Gianluca Costagliola, Akihito Ishizaki, and Paolo Giorda
In large photosynthetic chromophore-protein complexes not all chromophores are coupled strongly, and thus the situation is well described by formation of delocalized states in certain domains of strongly coupled chromophores. In order to describe excitation energy transfer among different domains wi ... [J. Chem. Phys. 138, 184107 (2013)] published Fri May 10, 2013.

A virtual-system coupled multicanonical molecular dynamics simulation: Principles and applications to free-energy landscape of proteinprotein interaction with an all-atom model in explicit solvent

Junichi Higo, Koji Umezawa, and Haruki Nakamura
We propose a novel generalized ensemble method, a virtual-system coupled multicanonical molecular dynamics (V-McMD), to enhance conformational sampling of biomolecules expressed by an all-atom model in an explicit solvent. In this method, a virtual system, of which physical quantities can be set arb ... [J. Chem. Phys. 138, 184106 (2013)] published Fri May 10, 2013.

Electron ionisation of sulfur dioxide

James D. Fletcher, Michael A. Parkes, and Stephen D. Price
Relative precursor-specific partial ionisation cross sections for the fragment ions formed following electron ionisation of sulfur dioxide (SO) have been measured for the first time, from 30 to 200 eV, using time-of-flight mass spectrometry coupled with two-dimensional ion coincidence detection. The ... [J. Chem. Phys. 138, 184309 (2013)] published Fri May 10, 2013.

Ag-Cu catalysts for ethylene epoxidation: Selectivity and activity descriptors

Ngoc Linh Nguyen, Stefano de Gironcoli, and Simone Piccinin
Ag-Cu alloy catalysts for ethylene epoxidation have been shown to yield higher selectivity towards ethylene oxide compared to pure Ag, the unique catalyst employed in the industrial process. Previous studies showed that under oxidizing conditions Cu forms oxide layers on top of Ag. Using first-princ ... [J. Chem. Phys. 138, 184707 (2013)] published Fri May 10, 2013.

Photoinduced electron transfer at a Si(111) nanostructured surface: Effect of varying light wavelength, temperature, and structural parameters

Robert H. Hembree and David A. Micha
We treat electronic dynamics at surfaces of nanostructured semiconductors induced by absorption of visible light using reduced density matrices and properties obtained from ab initio electronic structure calculations, to focus on two non-adiabatic phenomena: (a) how active electrons interacting non- ... [J. Chem. Phys. 138, 184708 (2013)] published Fri May 10, 2013.

Orphan spin operators enable the acquisition of multiple 2D and 3D magic angle spinning solid-state NMR spectra

T. Gopinath and Gianluigi Veglia
We propose a general method that enables the acquisition of multiple 2D and 3D solid-state NMR spectra for U-C, N-labeled proteins. This method, called MEIOSIS (Multiple ExperIments via Orphan SpIn operatorS), makes it possible to detect four coherence transfer pathways simultaneously, utilizing orp ... [J. Chem. Phys. 138, 184201 (2013)] published Fri May 10, 2013.

Transient photocurrent in molecular junctions: Singlet switching on and triplet blocking

E. G. Petrov, V. O. Leonov, and V. Snitsarev
The kinetic approach adapted to describe charge transmission in molecular junctions, is used for the analysis of the photocurrent under conditions of moderate light intensity of the photochromic molecule. In the framework of the HOMO-LUMO model for the single electron molecular states, the analytic ... [J. Chem. Phys. 138, 184709 (2013)] published Fri May 10, 2013.

Multiplets at zero magnetic field: The geometry of zero-field NMR

Mark C. Butler, Micah P. Ledbetter, Thomas Theis, John W. Blanchard, Dmitry Budker et al.
For liquid samples at Earth's field or below, nuclear-spin motion within scalar-coupled networks yields multiplets as a spectroscopic signature. In weak fields, the structure of the multiplets depends on the magnitude of the Zeeman interaction relative to the scalar couplings; in Earth's field, for ... [J. Chem. Phys. 138, 184202 (2013)] published Fri May 10, 2013.

Erratum: Accelerating atomic-level protein simulations by flat-histogram techniques [J. Chem. Phys. 135, 125102 (2011)]

Sigurur AE. Jonsson, Sandipan Mohanty, and Anders Irback
Abstract not available. [J. Chem. Phys. 138, 189902 (2013)] published Fri May 10, 2013.

Note: Slowing-down of diffusion-controlled reactions in dense liquid matter

A. Zaccone
We show that the slowing-down of diffusion-limited reaction rates in dense liquids can be explained in terms of an effective two-body Smoluchowski framework where many-body correlations are accounted for by means of a nonequilibrium mean-force field. This framework explains recent observations from ... [J. Chem. Phys. 138, 186101 (2013)] published Fri May 10, 2013.

Visualization of hydration layers on muscovite mica in aqueous solution by frequency-modulation atomic force microscopy

Kei Kobayashi, Noriaki Oyabu, Kenjiro Kimura, Shinichiro Ido, Kazuhiro Suzuki et al.
A three-dimensional interaction force mapping experiment was carried out on a muscovite mica surface in an aqueous solution using a high-resolution and low-thermal drift frequency-modulation atomic force microscope. By collecting oscillatory frequency shift versus distance curves at the mica/solutio ... [J. Chem. Phys. 138, 184704 (2013)] published Thu May 9, 2013.

Differentiating bonding and caging in a charged colloid system through rheological measurements

Yiwu Zong, Guangcui Yuan, Chuanzhuang Zhao, and Charles C. Han
The linear and nonlinear rheological measurements were utilized to study the mechanical response of concentrated mixtures of colloidal particles with opposite charges. The particle volume fraction (Phi) spans the region from low volume fraction (Phi = 0.18) gel to high volume fraction (Phi = 0.53) g ... [J. Chem. Phys. 138, 184902 (2013)] published Thu May 9, 2013.

Dynamical simulation of dipolar Janus colloids: Dynamical properties

Matthew C. Hagy and Rigoberto Hernandez
The dynamical properties of dipolar Janus particles are studied through simulation using our previously-developed detailed pointwise (PW) model and an isotropically coarse-grained (CG) model [M. C. Hagy and R. Hernandez, J. Chem. Phys. 137, 044505 (2012)]. The CG model is found to have accelerated d ... [J. Chem. Phys. 138, 184903 (2013)] published Thu May 9, 2013.

Quantum-mechanical predictions of electron-induced ionization cross sections of DNA components

Christophe Champion
Ionization of biomolecules remains still today rarely investigated on both the experimental and the theoretical sides. In this context, the present work appears as one of the first quantum mechanical approaches providing a multi-differential description of the electron-induced ionization process of ... [J. Chem. Phys. 138, 184306 (2013)] published Thu May 9, 2013.

Mode specificity in the H + HO --> H + OH reaction: A full-dimensional quantum dynamics study

Bina Fu and Dong H. Zhang
The initial state-selected time-dependent wave packet approach to an atom-triatom reaction is employed to study the H + HO --> H + OH reaction without the centrifugal sudden approximation. The total reaction probabilities and integral cross sections, which are the exact coupled-channel results, are ... [J. Chem. Phys. 138, 184308 (2013)] published Thu May 9, 2013.

An analysis of fluctuations in supercooled TIP4P/2005 water

S. D. Overduin and G. N. Patey
Large-scale, long-time molecular dynamics simulations are used to investigate fluctuations in the TIP4P/2005 water model in the supercooled region (240-190 K). Particular attention is focused in the vicinity of a previously reported liquid-liquid critical point [J. L. F. Abascal and C. Vega, J. Chem ... [J. Chem. Phys. 138, 184502 (2013)] published Thu May 9, 2013.

Segregation of semiflexible macromolecules in nanochannel

Dusan RaCko and Peter Cifra
Investigation of segregation of polymer coils in open channel was extended relative to previous studies from flexible chains to semiflexible chains. Our results are based on simulation of confinement free energy of a chain in channel and on direct simulation of coil segregation process. For confinem ... [J. Chem. Phys. 138, 184904 (2013)] published Thu May 9, 2013.

Structure and dynamics in yttrium-based molten rare earth alkali fluorides

Maximilien Levesque, Vincent Sarou-Kanian, Mathieu Salanne, Mallory Gobet, Henri Groult et al.
The transport properties of molten LiFYF mixtures have been studied by pulsed field gradient nuclear magnetic resonance spectroscopy, potentiometric experiments, and molecular dynamics simulations. The calculated diffusion coefficients and electric conductivities compare very well with the measureme ... [J. Chem. Phys. 138, 184503 (2013)] published Thu May 9, 2013.

Temperature dependence on the structure of Zundel cation and its isotopomers

Kimichi Suzuki, Masanori Tachikawa, and Motoyuki Shiga
Temperature dependence on the structural fluctuations of Zundel cation, HO, and its isotopomers, DO and TO, have been studied using path integral molecular dynamics simulations in which nuclear quantum effect is fully taken into account. It has been found that the fluctuations of hydrogen-oxygen and ... [J. Chem. Phys. 138, 184307 (2013)] published Thu May 9, 2013.

Long-range specific ion-ion interactions in hydrogen-bonded liquid films

Shinichi Enami and Agustin J. Colussi
Anions populate fluid interfaces specifically. Here, we report experiments showing that on hydrogen-bonded interfaces anions interact specifically over unexpectedly long distances. The composition of binary electrolyte (Na, X/Y) films was investigated as a function of solvent, film thickness, and th ... [J. Chem. Phys. 138, 184706 (2013)] published Thu May 9, 2013.

Analytic energy gradients for the orbital-optimized second-order MollerPlesset perturbation theory

Ugur Bozkaya and C. David Sherrill
Analytic energy gradients for the orbital-optimized second-order MollerPlesset perturbation theory (OMP2) are presented. The OMP2 method is applied to difficult chemical systems, including those where spatial or spin symmetry-breaking instabilities are observed. The performance of the OMP2 method is ... [J. Chem. Phys. 138, 184103 (2013)] published Thu May 9, 2013.

Erratum: The XSigma ground state of Mg studied by Fourier-transform spectroscopy [J. Chem. Phys. 138, 094303 (2013)]

H. Knockel, S. Ruhmann, and E. Tiemann
Abstract not available. [J. Chem. Phys. 138, 189901 (2013)] published Thu May 9, 2013.

Polaron dynamics in a two-dimensional Holstein-Peierls system

E. Mozafari and S. Stafstrom
A semiclassical model for studying charge transport in a two-dimensional molecular lattice is presented and applied to both a well ordered system and a system with disorder. The model includes both intra- and inter-molecular electron-lattice interactions and the focus of the studies is to describe t ... [J. Chem. Phys. 138, 184104 (2013)] published Thu May 9, 2013.

Volume crossover in deeply supercooled water adiabatically freezing under isobaric conditions

Francesco Aliotta, Paolo V. Giaquinta, Mikolaj Pochylski, Rosina C. Ponterio, Santi Prestipino et al.
The irreversible return of a supercooled liquid to stable thermodynamic equilibrium often begins as a fast process which adiabatically drives the system to solid-liquid coexistence. Only at a later stage will solidification proceed with the expected exchange of thermal energy with the external bath. ... [J. Chem. Phys. 138, 184504 (2013)] published Thu May 9, 2013.

A DFT study on structural, vibrational properties, and quasiparticle band structure of solid nitromethane

S. Appalakondaiah, G. Vaitheeswaran, and S. Lebegue
We report a detailed theoretical study of the structural and vibrational properties of solid nitromethane using first principles density functional calculations. The ground state properties were calculated using a plane wave pseudopotential code with either the local density approximation, the gener ... [J. Chem. Phys. 138, 184705 (2013)] published Thu May 9, 2013.

An efficient implementation of two-component relativistic exact-decoupling methods for large molecules

Daoling Peng, Nils Middendorf, Florian Weigend, and Markus Reiher
We present an efficient algorithm for one- and two-component relativistic exact-decoupling calculations. Spin-orbit coupling is thus taken into account for the evaluation of relativistically transformed (one-electron) Hamiltonian. As the relativistic decoupling transformation has to be evaluated wit ... [J. Chem. Phys. 138, 184105 (2013)] published Thu May 9, 2013.

Growing string method with interpolation and optimization in internal coordinates: Method and examples

Paul M. Zimmerman
The growing string method (GSM) has proven especially useful for locating chemical reaction paths at low computational cost. While many string methods use Cartesian coordinates, these methods can be substantially improved by changes in the coordinate system used for interpolation and optimization st ... [J. Chem. Phys. 138, 184102 (2013)] published Thu May 9, 2013.

Characterizing heterogeneous dynamics at hydrated electrode surfaces

Adam P. Willard, David T. Limmer, Paul A. Madden, and David Chandler
In models of Pt 111 and Pt 100 surfaces in water, motions of molecules in the first hydration layer are spatially and temporally correlated. To interpret these collective motions, we apply quantitative measures of dynamic heterogeneity that are standard tools for considering glassy systems. Specific ... [J. Chem. Phys. 138, 184702 (2013)] published Wed May 8, 2013.

Insights into hydrogen bond dynamics at the interface of the charged monolayer-protected Au nanoparticle from molecular dynamics simulation

Yunzhi Li, Zhen Yang, Na Hu, Rongfei Zhou, and Xiangshu Chen
The structure and dynamics properties of water molecules at the interface of the charged monolayer-protected Au nanoparticle (MPAN) have been investigated in detail by using classical molecular dynamics simulation. The simulation results demonstrated clearly that a well-defined hydration layer is fo ... [J. Chem. Phys. 138, 184703 (2013)] published Wed May 8, 2013.

Communication: Overtone (2NH) spectroscopy of NHAr

K. Didriche, T. Foldes, T. Vanfleteren, and M. Herman
The Pi (1) <-- Sigma (0) 2NH (nu+nu) band of the NHAr van der Waals complex formed in a supersonic jet expansion, with origin at 6628 cm was recorded at high-resolution using cavity ring down spectroscopy. The analysis leads to upper state rotational constants and J-dependent predissociation lifetim ... [J. Chem. Phys. 138, 181101 (2013)] published Wed May 8, 2013.

Density functional study of methanol decomposition on clean and O or OH adsorbed PdZn(111)

Yucheng Huang, Xiang He, and Zhao-Xu Chen
Methanol is the future and clean fuel, and its chemistry on metal surfaces has received much attention. In this paper we explore methanol dissociation on the clean and O or OH covered PdZn(111) that mimics Pd/ZnO catalyst studied as a promising catalyst for methanol steam reforming, using density fu ... [J. Chem. Phys. 138, 184701 (2013)] published Wed May 8, 2013.

Hirshfeld density partitioning technique: A first application to the transition metal compounds, HScO, TiO, VO

Evangelos Miliordos and James F. Harrison
We apply a variant of the Hirshfeld density partitioning technique, HI, to calculate the atomic charges and decompose the dipole moments into the part due to the charges and the induced dipoles developed on each atom for three different transition metal (TM) containing molecules. Additionally, the a ... [J. Chem. Phys. 138, 184305 (2013)] published Wed May 8, 2013.

Transient behavior of a model fluid under applied shear

Dino Costa, Alessandro Sergi, and Mauro Ferrario
We study the transient behavior of a model fluid composed by soft repulsive spheres subjected to a planar uniform shear. To this aim, we use a dynamical non-equilibrium molecular dynamics method originally developed by Ciccotti and Jacucci [Phys. Rev. Lett. 35, 789 (1975)] and recently applied to th ... [J. Chem. Phys. 138, 184501 (2013)] published Wed May 8, 2013.

Resonant two-photon ionization spectroscopy of jet-cooled UN: Determination of the ground state

Daniel J. Matthew and Michael D. Morse
The optical transitions of supersonically cooled uranium nitride (UN) have been investigated in the range from 19 200 to 23 900 cm using resonant two-photon ionization spectroscopy. A large number of bands have been observed, of which seven have been rotationally resolved and analyzed. All are found ... [J. Chem. Phys. 138, 184303 (2013)] published Wed May 8, 2013.

Selecting boron fullerenes by cage-doping mechanisms

Paul Boulanger, Maxime Moriniere, Luigi Genovese, and Pascal Pochet
So far, no boron fullerenes were synthesized: more compact sp-bonded clusters are energetically preferred. To circumvent this, metallic clusters have been suggested by Pochet et al. [Phys. Rev. B 83, 081403(R) (2011)] as seeds for a possible synthesis which would topologically protect the sp sector ... [J. Chem. Phys. 138, 184302 (2013)] published Wed May 8, 2013.

Structures of protonated methanol clusters and temperature effects

Jean Jules Fifen, Mama Nsangou, Zoubeida Dhaouadi, Ousmanou Motapon, and Nejm-Eddine Jaidane
The accurate evaluation of pK's, or solvation energies of the proton in methanol at a given temperature is subject to the determination of the most favored structures of various isomers of protonated (H(MeOH)) and neutral ((MeOH)) methanol clusters in the gas phase and in methanol at that temperatur ... [J. Chem. Phys. 138, 184301 (2013)] published Wed May 8, 2013.

High resolution photoelectron imaging of Au

Iker Leon, Zheng Yang, and Lai-Sheng Wang
We report high resolution photoelectron spectra of Au using a newly built photoelectron imaging apparatus. Vibrationally resolved photoelectron images are obtained for the ground state detachment transition of Au at various photon energies (442.80670.18 nm) at a resolution of 3 cm for low energy ele ... [J. Chem. Phys. 138, 184304 (2013)] published Wed May 8, 2013.

On the origin and convergence of a post-quantization constrained propagator for path integral simulations of rigid bodies

Gregoire Guillon, Tao Zeng, and Pierre-Nicholas Roy
We present a new methodological procedure, based on Post-Quantization Constraints (PQC), to obtain approximate density matrices and energy estimators for use in path integral molecular dynamics and Monte Carlo simulations. The approach serves as a justification of the use of RATTLE & SHAKE type meth ... [J. Chem. Phys. 138, 184101 (2013)] published Wed May 8, 2013.

Towards the blackbox computation of magnetic exchange coupling parameters in polynuclear transition-metal complexes: Theory, implementation, and application

Jordan J. Phillips and Juan E. Peralta
We present a method for calculating magnetic coupling parameters from a single spin-configuration via analytic derivatives of the electronic energy with respect to the local spin direction. This method does not introduce new approximations beyond those found in the Heisenberg-Dirac Hamiltonian and a ... [J. Chem. Phys. 138, 174115 (2013)] published Tue May 7, 2013.

Mean field QM/MM method: Average position approximation

Fengchao Cui and Hui Li
The average position mean field combined quantum mechanical (QM) and molecular mechanical (MM) method, denoted as QM/, is described. This method can drastically reduce the QM/ molecular dynamics simulation time to a level similar to pure MM methods, enabling the sampling of millions of configuration ... [J. Chem. Phys. 138, 174114 (2013)] published Tue May 7, 2013.

Delocalized Davydov D Ansatz for the Holstein polaron

Jin Sun, Liwei Duan, and Yang Zhao
An efficient, yet very accurate trial wave function, constructed from projecting the well-known Davydov D Ansatz onto momentum eigenstates, is employed to study the ground state properties of the generalized Holstein Hamiltonian with simultaneous diagonal and off-diagonal coupling. Ground-state ener ... [J. Chem. Phys. 138, 174116 (2013)] published Tue May 7, 2013.

Publisher's Note: An (e, 2e + ion) investigation of dissociative ionization of methane [J. Chem. Phys. 138, 134307 (2013)]

Shenyue Xu, Xinwen Ma, Xueguang Ren, Arne Senftleben, Thomas Pfluger et al.
Abstract not available. [J. Chem. Phys. 138, 179901 (2013)] published Tue May 7, 2013.

Sideband separation experiments in NMR with phase incremented echo train acquisition

Brennan J. Walder, Krishna K. Dey, Derrick C. Kaseman, Jay H. Baltisberger, and Philip J. Grandinetti
A general approach for enhancing sensitivity of nuclear magnetic resonance sideband separation experiments, such as Two-Dimensional One Pulse (TOP), Magic-Angle Turning (MAT), and Phase Adjust Spinning Sidebands (PASS) experiments, with phase incremented echo-train acquisition (PIETA) is described. ... [J. Chem. Phys. 138, 174203 (2013)] published Tue May 7, 2013.

Quantum critical point of spin-boson model and infrared catastrophe in bosonic bath

Hang Zheng and Zhiguo Lu
An analytic ground state is proposed for the unbiased spin-boson Hamiltonian, which is non-Gaussian and beyond the Silbey-Harris ground state with lower ground state energy. The infrared catastrophe in Ohmic and sub-Ohmic bosonic bath plays an important role in determining the degeneracy of the grou ... [J. Chem. Phys. 138, 174117 (2013)] published Tue May 7, 2013.

Spectroscopic observation of gold-dicarbide: Photodetachment and velocity map imaging of the AuC anion

Bradley R. Visser, Matthew A. Addicoat, Jason R. Gascooke, Warren D. Lawrance, and Gregory F. Metha
Photoelectron spectra following photodetachment of the gold dicarbide anion, AuC, have been recorded using the velocity map imaging technique at several excitation wavelengths. The binding energy spectra show well-defined vibrational structure which, with the aid of computational calculations and Fr ... [J. Chem. Phys. 138, 174310 (2013)] published Tue May 7, 2013.

Rovibronically selected and resolved two-color laser photoionization and photoelectron study of titanium monoxide cation

Huang Huang, Zhihong Luo, Yih Chung Chang, Kai-Chung Lau, and C. Y. Ng
Two-color visible-ultraviolet (VIS-UV) resonance-enhanced laser photoionization and pulsed field ionization-photoelectron (PFI-PE) study of gaseous titanium monoxide (TiO) in the total energy range of 55 00057 320 cm has been conducted. The TiO molecules were selectively excited to single J[prime] r ... [J. Chem. Phys. 138, 174309 (2013)] published Tue May 7, 2013.

Thermodynamic anomaly of the sub-T relaxation in hyperquenched metallic glasses

Lina Hu, Chao Zhou, Chunzhi Zhang, and Yuanzheng Yue
Recently, we observed an unusual non-monotonic glass relaxation phenomenon, i.e., the three-step sub-T relaxation in hyperquenched CuZrAl glass ribbons [L. N. Hu and Y. Z. Yue, Appl. Phys. Lett. 98, 081904 (2011)]. In the present work, we reveal the origin of this abnormal behavior by studying the c ... [J. Chem. Phys. 138, 174508 (2013)] published Tue May 7, 2013.

From light-scattering measurements to polarizability derivatives in vibrational Raman spectroscopy: The 2nu overtone of SF

D. Kremer, F. Rachet, and M. Chrysos
The room-temperature isotropic spectrum of SF was recorded at the frequency of the 2nu overtone by running high-sensitivity incoherent Raman experiments for two independent polarizations of the incident beam and for gas densities varying from 2 to 27 amagat. Weak yet observable pressure effects were ... [J. Chem. Phys. 138, 174308 (2013)] published Tue May 7, 2013.

Non-Markovianity during the quantum Zeno effect

A. Thilagam
We examine the Zeno and anti-Zeno effects in the context of non-Markovian dynamics in entangled spin-boson systems in contact with noninteracting reservoirs. We identify enhanced non-Markovian signatures in specific two-qubit partitions of a Bell-like initial state, with results showing that the int ... [J. Chem. Phys. 138, 175102 (2013)] published Tue May 7, 2013.

Dynamics of exciton transfer in coupled polymer chains

Y. L. Zhang, X. J. Liu, Z. Sun, and Z. An
The dynamics of singlet and triplet exciton transfer in coupled polymer chains are investigated within the Su-Schrieffer-Heeger+Pariser-Parr-Pople model including both electron-phonon (e-p) coupling and electron-electron (e-e) interactions, using a multi-configurational time-dependent Hartree-Fock d ... [J. Chem. Phys. 138, 174906 (2013)] published Mon May 6, 2013.

Kinetics of loop formation in worm-like chain polymers

Reza Afra and Brian A. Todd
A common theoretical approach to calculating reaction kinetics is to approximate a high-dimensional conformational search with a one-dimensional diffusion along an effective reaction coordinate. We employed Brownian dynamics simulations to test the validity of this approximation for loop formation k ... [J. Chem. Phys. 138, 174908 (2013)] published Mon May 6, 2013.

Density dependence of dynamical heterogeneity in fluid methanol

Louis Loubeyre, Muhtar Ahart, Stephen A. Gramsch, and Russell J. Hemley
Brillouin and Raman scattering experiments on methanol through its glass transition under pressure are reported. The Brillouin scattering data were analyzed using viscoelastic theory and a fit to the Vinet equation of state. The variation in the linewidth of the longitudinal acoustic mode with press ... [J. Chem. Phys. 138, 174507 (2013)] published Mon May 6, 2013.

Homopolymer adsorption on periodically structured surfaces in systems with incommensurable lengths

Hans Behringer and Patrick Gemunden
Surface-induced selective adsorption of homopolymers on a generic level is numerically analyzed for freely jointed chains (with a fixed bond length) whose monomers are attracted by the sites of regular periodic patterns. In particular, the behavior of the specific heat, the gyration tensor, and the ... [J. Chem. Phys. 138, 174905 (2013)] published Mon May 6, 2013.

Light-induced electronic non-equilibrium in plasmonic particles

Mordechai Kornbluth, Abraham Nitzan, and Tamar Seideman
We consider the transient non-equilibrium electronic distribution that is created in a metal nanoparticle upon plasmon excitation. Following light absorption, the created plasmons decohere within a few femtoseconds, producing uncorrelated electron-hole pairs. The corresponding non-thermal electronic ... [J. Chem. Phys. 138, 174707 (2013)] published Mon May 6, 2013.

Temperature measurements and an improved equation of state for shocked liquid benzene

D. Lacina and Y. M. Gupta
Time-resolved, Raman spectroscopy measurements were used to determine temperatures in multiply shocked liquid benzene to peak pressures of ~19 GPa. The previously reported equation of state (EOS) for benzene provides temperatures that are lower than the experimental measurements. To achieve improved ... [J. Chem. Phys. 138, 174506 (2013)] published Mon May 6, 2013.

On the role of thermal backbone fluctuations in myoglobin ligand gate dynamics

Andrey Krokhotin, Antti J. Niemi, and Xubiao Peng
We construct an energy function that describes the crystallographic structure of sperm whale myoglobin backbone. As a model in our construction, we use the Protein Data Bank entry 1ABS that has been measured at liquid helium temperature. Consequently, the thermal B-factor fluctuations are very small ... [J. Chem. Phys. 138, 175101 (2013)] published Mon May 6, 2013.

Probability of double-strand breaks in genome-sized DNA by gamma-ray decreases markedly as the DNA concentration increases

Shunsuke F. Shimobayashi, Takafumi Iwaki, Toshiaki Mori, and Kenichi Yoshikawa
By use of the single-molecule observation, we count the number of DNA double-strand breaks caused by gamma-ray irradiation with genome-sized DNA molecules (166 kbp). We find that P, the number of double-strand breaks (DSBs) per base pair per unit Gy, is nearly inversely proportional to the DNA conce ... [J. Chem. Phys. 138, 174907 (2013)] published Mon May 6, 2013.

Fully quantal calculation of H translation-rotation states in (H)@56 clathrate sII inclusion compounds

Peter M. Felker
The quantal translation-rotation (TR) states of the (p-H)@56 and (o-D)@56 hydrate clathrate sII inclusion compounds have been computed by nuclear-orbital/configuration-interaction methods. The model of these compounds in a rigid, high-symmetry 56 cage is treated in detail. The low-energy TR level st ... [J. Chem. Phys. 138, 174306 (2013)] published Mon May 6, 2013.

Quantum transport with two interacting conduction channels

Alexander J. White, Agostino Migliore, Michael Galperin, and Abraham Nitzan
The transport properties of a conduction junction model characterized by two mutually coupled channels that strongly differ in their couplings to the leads are investigated. Models of this type describe molecular redox junctions (where a level that is weakly coupled to the leads controls the molecul ... [J. Chem. Phys. 138, 174111 (2013)] published Mon May 6, 2013.

Electron collisions with the HCOOH[centered ellipsis](HO) complexes (n = 1, 2) in liquid phase: The influence of microsolvation on the pi* resonance of formic acid

T. C. Freitas, K. Coutinho, M. T. do N. Varella, M. A. P. Lima, S. Canuto et al.
We report momentum transfer cross sections for elastic collisions of low-energy electrons with the HCOOH[centered ellipsis](HO) complexes, with n = 1, 2, in liquid phase. The scattering cross sections were computed using the Schwinger multichannel method with pseudopotentials in the static-exchange ... [J. Chem. Phys. 138, 174307 (2013)] published Mon May 6, 2013.

Relativistic energy-consistent pseudopotentials for superheavy elements 119 and 120 including quantum electrodynamic effects

Tim Hangele, Michael Dolg, and Peter Schwerdtfeger
Relativistic energy-consistent pseudopotentials for the superheavy elements with nuclear charges 119 and 120 replacing 92 electrons of a [Xe]4f 5d5f core were adjusted to relativistic multi-configuration DiracCoulombBreit finite nucleus all-electron reference data including lowest-order quantum ele ... [J. Chem. Phys. 138, 174113 (2013)] published Mon May 6, 2013.

Monte Carlo simulation strategies to compute interfacial and bulk properties of binary fluid mixtures

Vaibhaw Kumar and Jeffrey R. Errington
We introduce Monte Carlo simulation methods for determining interfacial properties of binary fluid mixtures. The interface potential approach, in which the interfacial properties of a system are related to the surface excess free energy of a thin fluid film in contact with a surface, is utilized to ... [J. Chem. Phys. 138, 174112 (2013)] published Mon May 6, 2013.

Time-dependent quantum wave packet study of the Ar+H-->ArH+H reaction on a new ab initio potential energy surface for the ground electronic state (1A[prime])

Mei Hu, Wenwu Xu, Xinguo Liu, Ruishan Tan, and Hongzheng Li
A new global potential energy surface for the ground electronic state (1A[prime]) of the Ar+H-->ArH+H reaction has been constructed by multi-reference configuration interaction method with Davidson correction and a basis set of aug-cc-pVQZ. Using 6080 ab initio single-point energies of all the regio ... [J. Chem. Phys. 138, 174305 (2013)] published Mon May 6, 2013.