Journal of Chemical Physics - Current Research Articles
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Journal of Chemical Physics - Editor: American Institute of Physics
JCP publishes concise and definitive reports of significant research in methods and applications of chemical physics.
Y. C. Zhou<br/> Lateral translocation of lipids and proteins is a universal process on membrane surfaces. Local aggregation or organization of lipids and proteins can be induced when the random lateral motion is mediated by the electrostatic interactions and membrane curvature. Although the lateral diffusion rates ... [J. Chem. Phys. 136, 205103 (2012)] published Fri May 25, 2012.
William E. Kaden, William A. Kunkel, F. Sloan Roberts, Matthew Kane, and Scott L. Anderson<br/> The nature of CO adsorption on Pd/TiO(110) (n = 1, 2, 7, 20) has been examined using temperature-programmed desorption (TPD), temperature-dependent helium ion scattering (TD-ISS), and X-ray photoelectron spectroscopy (XPS). All samples contain the same number of Pd atoms (0.10 ML-equivalent) deposit ... [J. Chem. Phys. 136, 204705 (2012)] published Fri May 25, 2012.
Maciej Lisicki, Bogdan Cichocki, Jan K. G. Dhont, and Peter R. Lang<br/> In order to interpret measured intensity autocorrelation functions obtained in evanescent wave scattering, their initial decay rates have been analyzed recently [P. Holmqvist, J. K. G. Dhont, and P. R. Lang, Phys. Rev. E 74, 021402 (2006); B. Cichocki, E. Wajnryb, J. Blawzdziewicz, J. K. G. Dhont, a ... [J. Chem. Phys. 136, 204704 (2012)] published Fri May 25, 2012.
Benjamin P. Fingerhut, Sven Oesterling, Karin Haiser, Korbinian Heil, Andreas Glas et al.<br/> Non-adiabatic on-the-fly molecular dynamics (NA-O-MD) simulations require the electronic wavefunction, energy gradients, and derivative coupling vectors in every timestep. Thus, they are commonly restricted to the excited state dynamics of molecules with up to [approximate]20 atoms. We discuss an ap ... [J. Chem. Phys. 136, 204307 (2012)] published Fri May 25, 2012.
Thomas la Cour Jansen, Arend G. Dijkstra, Tim M. Watson, Jonathan D. Hirst, and Jasper Knoester<br/> Abstract not available. [J. Chem. Phys. 136, 209901 (2012)] published Thu May 24, 2012.
Masao Iwamatsu<br/> The steady-state nucleation rate and flux of composite nucleus at the saddle point is studied by extending the theory of binary nucleation. The Fokker-Planck equation that describes the nucleation flux is derived using the Master equation for the growth of the composite nucleus, which consists of th ... [J. Chem. Phys. 136, 204702 (2012)] published Thu May 24, 2012.
Konstantin V. Tretiakov and Krzysztof W. Wojciechowski<br/> The equation of state, elastic constants, and Poisson's ratio of a crystalline two-dimensional polydisperse hard disk system were determined in the close packing limit. Monte Carlo simulations in the NpT ensemble with variable shape of the periodic box reveal that the pressure and elastic constants ... [J. Chem. Phys. 136, 204506 (2012)] published Thu May 24, 2012.
Johan Qvist, Carlos Mattea, Erik P. Sunde, and Bertil Halle<br/> Structural dynamics in liquid water slow down dramatically in the supercooled regime. To shed further light on the origin of this super-Arrhenius temperature dependence, we report high-precision O and H NMR relaxation data for HO and DO, respectively, down to 37 K below the equilibrium freezing poin ... [J. Chem. Phys. 136, 204505 (2012)] published Thu May 24, 2012.
P. Borghetti, P. Ghosh, C. Castellarin-Cudia, A. Goldoni, L. Floreano et al.<br/> We demonstrate the possibility to achieve the doping of eumelanin thin films through K incorporation during the electrodeposition of the film. K-doping changes the optical properties of the eumelanin thin films, reducing the energy gap from 1.0 to 0.6 eV, with possible implications for the photophys ... [J. Chem. Phys. 136, 204703 (2012)] published Thu May 24, 2012.
Shiyan Xiao and Haojun Liang<br/> The flexibilities of pyrimidine and imidazole rings in the paired nucleobases are investigated using Car-Parrinello molecular dynamics simulation in gas phase. The pairing influence on the stiffness of rings is analyzed based on the molecular structure of the nucleobases and constraints caused by pa ... [J. Chem. Phys. 136, 205102 (2012)] published Thu May 24, 2012.
Hendrick W. de Haan and Gary W. Slater<br/> Noting the limitations of the standard characterization of translocation dynamics, an incremental mean first passage process methodology is used to more completely map the unbiased translocation of a polymer through a nanopore. In this approach, the average time t required to reach successively incr ... [J. Chem. Phys. 136, 204902 (2012)] published Thu May 24, 2012.
Thomas M. Miller, Nicholas S. Shuman, and A. A. Viggiano<br/> Rate coefficients k have been measured for a number of anion neutralization reactions with Ar and Kr over the temperature range 300550 K. For the first time, the data set includes anions of radicals and other short-lived species. In the present paper, we review these results and make note of correla ... [J. Chem. Phys. 136, 204306 (2012)] published Thu May 24, 2012.
Andrea Cavagna, Tomas S. Grigera, and Paolo Verrocchio<br/> The growth of cooperatively rearranging regions was invoked long ago by Adam and Gibbs to explain the slowing down of glass-forming liquids. The lack of knowledge about the nature of the growing order, though, complicates the definition of an appropriate correlation function. One option is the point ... [J. Chem. Phys. 136, 204502 (2012)] published Thu May 24, 2012.
Tomas Andersson, Chaofan Zhang, Maxim Tchaplyguine, Svante Svensson, Nils Martensson et al.<br/> The electronic structure of free aluminum clusters with ~34 nm radius has been investigated using synchrotron radiation-based photoelectron and Auger electron spectroscopy. A beam of free clusters has been produced using a gas-aggregation source. The 2p core level and the valence band have been prob ... [J. Chem. Phys. 136, 204504 (2012)] published Thu May 24, 2012.
Hiroaki Ito, Miho Yanagisawa, Masatoshi Ichikawa, and Kenichi Yoshikawa<br/> The spontaneous formation of a thread-like pattern with negatively charged lipids on an oil/water interface is reported. An analysis of the time-dependent change at the interface observed by fluorescence microscopy revealed that the thread-like pattern is generated through a two-step mechanism. Firs ... [J. Chem. Phys. 136, 204903 (2012)] published Thu May 24, 2012.
Oliver Bixner, Vladimir Lukes, Tomas ManCal, Jurgen Hauer, Franz Milota et al.<br/> The interaction of exciton and charge transfer (CT) states plays a central role in photo-induced CT processes in chemistry, biology, and physics. In this work, we use a combination of two-dimensional electronic spectroscopy (2D-ES), pump-probe measurements, and quantum chemistry to investigate the u ... [J. Chem. Phys. 136, 204503 (2012)] published Thu May 24, 2012.
Denis Bokhan and Dmitrii N. Trubnikov<br/> We implemented explicitly correlated second-order Moller-Plesset perturbation theory with numerical quadratures using pseudospectral construction of grids. Introduction of pseudospectral approach for the calculation of many-electron integrals gives a possibility to use coarse grids without significa ... [J. Chem. Phys. 136, 204110 (2012)] published Thu May 24, 2012.
Francesco A. Evangelista, Matthias Hanauer, Andreas Kohn, and Jurgen Gauss<br/> The internally contracted multireference coupled cluster (ic-MRCC) approach is formulated using a new wave function ansatz based on a sequential transformation of the reference function (sqic-MRCC). This alternative wave function simplifies the formulation of computationally viable methods while pre ... [J. Chem. Phys. 136, 204108 (2012)] published Thu May 24, 2012.
Leonardo Dagdug, Marco-Vinicio Vazquez, Alexander M. Berezhkovskii, Vladimir Yu. Zitserman, and Sergey M. Bezrukov<br/> The generalized Fick-Jacobs equation is widely used to study diffusion of Brownian particles in three-dimensional tubes and quasi-two-dimensional channels of varying constraint geometry. We show how this equation can be applied to study the slowdown of unconstrained diffusion in the presence of obst ... [J. Chem. Phys. 136, 204106 (2012)] published Thu May 24, 2012.
Takeshi Nagata, Dmitri G. Fedorov, Hui Li, and Kazuo Kitaura<br/> A new energy expression is proposed for the fragment molecular orbital method interfaced with the polarizable continuum model (FMO/PCM). The solvation free energy is shown to be more accurate on a set of representative polypeptides with neutral and charged residues, in comparison to the original for ... [J. Chem. Phys. 136, 204112 (2012)] published Thu May 24, 2012.
Weitao Yang, Aron J. Cohen, and Paula Mori-Sanchez<br/> The conventional analysis of Perdew and Levy, and Sham and Schluter shows that the functional derivative discontinuity of the exchange-correlation density functional plays a critical role in the correct prediction of bandgaps, or the chemical hardness. In a recent work by the present authors, explic ... [J. Chem. Phys. 136, 204111 (2012)] published Thu May 24, 2012.
Marcin Modrzejewski, Lukasz Rajchel, Malgorzata M. Szcześniak, and Grzegorz Chalasinski Comprehensive tests within a diverse set of noncovalently bonded systems are carried out to assess the performance of the recently-developed dispersion-free approach in the framework of density functional theory [L. Rajchel, P. Zuchowski, M. Szcześniak, and G. Chalasinski, Phys. Rev. Lett. 10 ... [J. Chem. Phys. 136, 204109 (2012)] published Thu May 24, 2012.
Matthias Hanauer and Andreas Kohn<br/> Internally contracted multireference coupled cluster (ic-MRCC) methods with perturbative treatment of triple excitations are formulated based on Dyall's definition of a zeroth-order Hamiltonian. The iterative models ic-MRCCSDT-1, ic-MRCC3, and their variants ic-MRCCSD(T), ic-MRCC(3) which determine ... [J. Chem. Phys. 136, 204107 (2012)] published Thu May 24, 2012.
Christof Hattig, David P. Tew, and Benjamin Helmich<br/> We present an algorithm for computing explicitly correlated second- and third-order MollerPlesset energies near the basis set limit for large molecules with a cost that scales formally as [script N] with system size [script N]. This is achieved through a hybrid approach where locality is exploited f ... [J. Chem. Phys. 136, 204105 (2012)] published Thu May 24, 2012.
Abdullah Ozkanlar and Aurora E. Clark<br/> The ruthenium blue dimer [(bpy)RuOH]O is best known as the first well-defined molecular catalyst for water oxidation. It has been subject to numerous computational studies primarily employing density functional theory. However, those studies have been limited in the functionals, basis sets, and cont ... [J. Chem. Phys. 136, 204104 (2012)] published Wed May 23, 2012.
Shakeel S. Dalal, A. Sepulveda, Greg K. Pribil, Zahra Fakhraai, and M. D. Ediger<br/> Spectroscopic ellipsometry has been used to understand the properties of alpha,alpha,beta-trisnaphthylbenzene (alphaalphabeta-TNB) glasses vapor-deposited at a substrate temperature of 295 K (0.85 T). In a single temperature ramping experiment, a range of properties of the as-deposited glass can be ... [J. Chem. Phys. 136, 204501 (2012)] published Wed May 23, 2012.
Hiroshi Watanabe, Nobuyasu Ito, and Chin-Kun Hu<br/> The gas-liquid phase transition of the three-dimensional Lennard-Jones particles system is studied by molecular dynamics simulations. The gas and liquid densities in the coexisting state are determined with high accuracy. The critical point is determined by the block density analysis of the Binder p ... [J. Chem. Phys. 136, 204102 (2012)] published Wed May 23, 2012.
Linsen Pei and James M. Farrar<br/> The velocity mapping ion imaging method is applied to the ion-molecule reactions occurring between C and NH. The velocity space images are collected over the relative collision energy range from 1.5 to 3.3 eV, allowing both product kinetic energy distributions and angular distributions to be obtaine ... [J. Chem. Phys. 136, 204305 (2012)] published Wed May 23, 2012.
Yves A. Bernard, Yihan Shao, and Anna I. Krylov<br/> We report an implementation of the spin-flip (SF) variant of time-dependent density functional theory (TD-DFT) within the Tamm-Dancoff approximation and non-collinear (NC) formalism for local, generalized gradient approximation, hybrid, and range-separated functionals. The performance of different f ... [J. Chem. Phys. 136, 204103 (2012)] published Wed May 23, 2012.
Timothy C. Lillestolen and Robert J. Hinde<br/> We compare the sum-over-states and coupled cluster linear response formalisms for the determination of imaginary-frequency polarizabilities of H. Using both approaches, we compute isotropic dispersion energy coefficients C (n = 6, 8, 10) for HH molecular pairs over a wide range of H bond lengths. We ... [J. Chem. Phys. 136, 204303 (2012)] published Tue May 22, 2012.
Jeremy Schofield, Paul Inder, and Raymond Kapral<br/> A stochastic model for the dynamics of enzymatic catalysis in explicit, effective solvents under physiological conditions is presented. Analytically-computed first passage time densities of a diffusing particle in a spherical shell with absorbing boundaries are combined with densities obtained from ... [J. Chem. Phys. 136, 205101 (2012)] published Tue May 22, 2012.
Fernando Agustin Reboredo<br/> The self-healing diffusion Monte Carlo algorithm (SHDMC) [F. A. Reboredo, R. Q. Hood, and P. R. C. Kent, Phys. Rev. B 79, 195117 (2009); F. A. Reboredo, ibid. 80, 125110 (2009)] is extended to study the ground and excited states of magnetic and periodic systems. The method converges to exact eigenst ... [J. Chem. Phys. 136, 204101 (2012)] published Tue May 22, 2012.
P. L. Krapivsky and Colm Connaughton<br/> We present an analysis of the mean-field kinetics of Brownian coagulation of droplets and polymers driven by input of monomers which aims to characterize the long time behavior of the cluster size distribution as a function of the inverse fractal dimension, a, of the aggregates. We find that two typ ... [J. Chem. Phys. 136, 204901 (2012)] published Tue May 22, 2012.
V. N. Pustovit and T. V. Shahbazyan<br/> We develop a microscopic model for fluorescence of a molecule (or semiconductor quantum dot) near a small metal nanoparticle. When a molecule is situated close to metal surface, its fluorescence is quenched due to energy transfer to the metal. We perform quantum-mechanical calculations of energy tra ... [J. Chem. Phys. 136, 204701 (2012)] published Tue May 22, 2012.
M. Alagia, C. Callegari, P. Candori, S. Falcinelli, F. Pirani et al.<br/> The two-body dissociation reactions of the dication, CH, produced by 39.0 eV double photoionization of acetylene molecules, have been studied by coupling photoelectron-photoion-photoion coincidence and ion imaging techniques. The results provide the kinetic energy and angular distributions of produc ... [J. Chem. Phys. 136, 204302 (2012)] published Tue May 22, 2012.
Heloise Dossmann (Soldi-Lose), Gustavo A. Garcia, Laurent Nahon, Barbara K. C. de Miranda, and Christian Alcaraz<br/> The trifluoromethyl radical, CF, is studied for the first time by means of threshold photoelectron spectroscopy (TPES). The radical is produced in the gas phase using the flash-pyrolysis technique from hexafluoroethane as a precursor. CF total ion yield and mass-selected TPES of the radical are reco ... [J. Chem. Phys. 136, 204304 (2012)] published Tue May 22, 2012.
Peter Botschwina and Rainer Oswald<br/> Complexes of the benzenium ion (CH) with N or CO have been studied by explicitly correlated coupled cluster theory at the CCSD(T)-F12x (x = a, b) level [T. B. Adler et al., J. Chem. Phys. 127, 221106 (2007)] and the double-hybrid density functional B2PLYP-D [T. Schwabe and S. Grimme, Phys. Chem. Che ... [J. Chem. Phys. 136, 204301 (2012)] published Tue May 22, 2012.
Avisek Das and Hans C. Andersen<br/> The multiscale coarse-graining (MS-CG) method is a method for determining the effective potential energy function for a coarse-grained (CG) model of a molecular system using data obtained from molecular dynamics simulation of the corresponding atomically detailed model. The coarse-grained potential ... [J. Chem. Phys. 136, 194113 (2012)] published Mon May 21, 2012.
Matthieu Sala, Stephane Guerin, Fabien Gatti, Roberto Marquardt, and Hans-Dieter Meyer<br/> We apply and explore techniques aiming at enhancing the tunneling by laser fields, originally developed for a one-dimensional model, to a complete six-dimensional vibrational model of the inversion motion in NHD. The computational study is performed with the multi-configuration time-dependent Hartre ... [J. Chem. Phys. 136, 194308 (2012)] published Mon May 21, 2012.
Avisek Das and Hans C. Andersen<br/> The multiscale coarse-graining (MS-CG) method is a method for constructing a coarse-grained (CG) model of a system using data obtained from molecular dynamics simulations of the corresponding atomically detailed model. The formal statistical mechanical derivation of the method shows that the potenti ... [J. Chem. Phys. 136, 194114 (2012)] published Mon May 21, 2012.
Amir Karton and Jan M. L. Martin<br/> The adiabatic electron affinity (AEA) of SF has been calculated near the relativistic CCSDT(Q) basis set limit. Our best theoretical value (1.0340 0.03 eV) is in excellent agreement with the recently revised experimental value of 1.03 0.05 eV reported by Troe et al. [J. Chem. Phys. 136, 121102 (20 ... [J. Chem. Phys. 136, 197101 (2012)] published Mon May 21, 2012.
Jerzy Cioslowski, Krzysztof Strasburger, and Eduard Matito<br/> Calculations of sub-[mu]hartree accuracy employing explicitly correlated Gaussian lobe functions produce comprehensive data on the energy E(omega), its components, and the one-electron properties of the two lowest-energy states of the three-electron harmonium atom. The energy computations at 19 valu ... [J. Chem. Phys. 136, 194112 (2012)] published Mon May 21, 2012.
Avisek Das, Lanyuan Lu, Hans C. Andersen, and Gregory A. Voth<br/> The multiscale coarse-graining (MS-CG) method uses simulation data for an atomistic model of a system to construct a coarse-grained (CG) potential for a coarse-grained model of the system. The CG potential is a variational approximation for the true potential of mean force of the degrees of freedom ... [J. Chem. Phys. 136, 194115 (2012)] published Mon May 21, 2012.
Eryin Feng, Xi Shao, Chunhua Yu, Chunyan Sun, and Wuying Huang<br/> Abstract not available. [J. Chem. Phys. 136, 199901 (2012)] published Fri May 18, 2012.
N. J. Reilly, D. L. Kokkin, X. Zhuang, V. Gupta, R. Nagarajan et al.<br/> We report the measurement of a jet-cooled electronic spectrum of the silicon trimer. Si was produced in a pulsed discharge of silane in argon, and the excitation spectrum examined in the 18 00020 800 cm region. A combination of resonant two-color two-photon ionization (R2C2PI) time-of-flight mass sp ... [J. Chem. Phys. 136, 194307 (2012)] published Fri May 18, 2012.
Juzar Thingna, Jian-Sheng Wang, and Peter Hanggi<br/> A novel scheme for the steady state solution of the standard Redfield quantum master equation is developed which yields agreement with the exact result for the corresponding reduced density matrix up to second order in the system-bath coupling strength. We achieve this objective by use of an analyti ... [J. Chem. Phys. 136, 194110 (2012)] published Fri May 18, 2012.
Y. Q. Li, Y. Z. Song, P. Song, Y. Z. Li, Y. Ding et al.<br/> A global single-sheeted double many-body expansion potential energy surface is reported for the first excited triplet state of NH. It employs an approximate cluster expansion of the molecular potential that utilizes previously reported functions of the same family for the triatomic fragments. Four-b ... [J. Chem. Phys. 136, 194705 (2012)] published Fri May 18, 2012.
Jiajia Zhou, Aleksey V. Belyaev, Friederike Schmid, and Olga I. Vinogradova<br/> We report results of dissipative particle dynamics simulations and develop a semi-analytical theory of an anisotropic flow in a parallel-plate channel with two superhydrophobic striped walls. Our approach is valid for any local slip at the gas sectors and an arbitrary distance between the plates, ra ... [J. Chem. Phys. 136, 194706 (2012)] published Fri May 18, 2012.
Justin B. Hooper, Oleg N. Starovoytov, Oleg Borodin, Dmitry Bedrov, and Grant D. Smith Atomistic molecular dynamics simulations were performed on 1-butyl-3-methyl-imidazolium azide [bmim][N], 1-butyl-2,3-dimethylimidazolium azide [bmmim][N], and 1-butynyl-3-methyl-imidazolium azide [bumim][N] ionic liquids. The many-body polarizable APPLE&P force field was augmented with parameters fo ... [J. Chem. Phys. 136, 194506 (2012)] published Fri May 18, 2012.
Wojciech Skomorowski, Filip Pawlowski, Christiane P. Koch, and Robert Moszynski<br/> State-of-the-art ab initio techniques have been applied to compute the potential energy curves for the electronic states in the ASigma, cPi, and aSigma manifold of the strontium dimer, the spin-orbit and nonadiabatic coupling matrix elements between the states in the manifold, and the electric trans ... [J. Chem. Phys. 136, 194306 (2012)] published Fri May 18, 2012.
Jorly Joseph, Kalpataru Pradhan, Purusottam Jena, Haopeng Wang, Xinxing Zhang et al.<br/> We have systematically calculated the ground state geometries, relative stability, electronic structure, and spectroscopic properties of PtCl (n = 17) clusters. The bonding in these clusters is dominated by covalent interaction. In neutral clusters, chlorine atoms are chemically bound to Pt up to n ... [J. Chem. Phys. 136, 194305 (2012)] published Fri May 18, 2012.
Chunhe Li, Erkang Wang, and Jin Wang<br/> We developed a potential flux landscape theory to investigate the dynamics and the global stability of a chemical Lorenz chaotic strange attractor under intrinsic fluctuations. Landscape was uncovered to have a butterfly shape. For chaotic systems, both landscape and probabilistic flux are crucial t ... [J. Chem. Phys. 136, 194108 (2012)] published Fri May 18, 2012.
Pawel Gniewek, Andrzej Kolinski, Robert L. Jernigan, and Andrzej Kloczkowski<br/> It is well recognized that thermal motions of atoms in the protein native state, the fluctuations about the minimum of the global free energy, are well reproduced by the simple elastic network models (ENMs) such as the anisotropic network model (ANM). Elastic network models represent protein dynamic ... [J. Chem. Phys. 136, 195101 (2012)] published Fri May 18, 2012.
Peng Wei, Lili Sun, Enrico Benassi, Ziyong Shen, Stefano Sanvito et al.<br/> The understanding of how the spin moment of a magnetic molecule transfers to a carbon nanotube, when the molecule is attached to it, is crucial for designing novel supramolecular spin devices. Here we explore such an issue by modeling the spin transport of a single-walled carbon nanotube grafted wit ... [J. Chem. Phys. 136, 194707 (2012)] published Fri May 18, 2012.
Simen Kvaal<br/> The curse of dimensionality (COD) limits the current state-of-the-art ab initio propagation methods for non-relativistic quantum mechanics to relatively few particles. For stationary structure calculations, the coupled-cluster (CC) method overcomes the COD in the sense that the method scales polynom ... [J. Chem. Phys. 136, 194109 (2012)] published Fri May 18, 2012.
K. V. Jovan Jose, Nongnuch Artrith, and Jorg Behler<br/> An accurate determination of the potential energy is the crucial step in computer simulations of chemical processes, but using electronic structure methods on-the-fly in molecular dynamics (MD) is computationally too demanding for many systems. Constructing more efficient interatomic potentials beco ... [J. Chem. Phys. 136, 194111 (2012)] published Fri May 18, 2012.
Michael A. Bellucci and David F. Coker<br/> The ultrafast enol-keto photoisomerization in the lowest singlet excited state of 3-hydroxyflavone is investigated using classical molecular dynamics in conjunction with empirical valence bond (EVB) potentials for the description of intramolecular interactions, and a molecular mechanics and variable ... [J. Chem. Phys. 136, 194505 (2012)] published Fri May 18, 2012.
Keith McLaughlin, Christian R. Cioce, Jonathan L. Belof, and Brian Space<br/> A highly accurate aniostropic intermolecular potential for diatomic hydrogen has been developed that is transferable for molecular modeling in heterogeneous systems. The potential surface is designed to be efficacious in modeling mixed sorbates in metal-organic materials that include sorption intera ... [J. Chem. Phys. 136, 194302 (2012)] published Thu May 17, 2012.
Ravindra Pandey, S. Mukhopadhyay, S. Ramasesha, Puspendu K. Das, and Joseph Zyss<br/> We have investigated quadratic nonlinearity (beta) and linear and circular depolarization ratios (D and D, respectively) of a series of 1:1 complexes of tropyliumtetrafluoroborate as a cation and methyl-substituted benzenes as pi-donors by making polarization resolved hyper-Rayleigh scattering measu ... [J. Chem. Phys. 136, 194504 (2012)] published Thu May 17, 2012.
Michael Melle, Sergej Schlotthauer, Marco G. Mazza, Sabine H. L. Klapp, and Martin Schoen<br/> Using isothermal-isobaric Monte Carlo simulations we investigate defect topologies due to a spherical colloidal particle immersed in a nematic liquid crystal. Defects arise because of the competition between the preferential orientation at the colloid's surface and the far-field director [bold n]-ha ... [J. Chem. Phys. 136, 194703 (2012)] published Thu May 17, 2012.
Fabien Bruneval<br/> A systematic evaluation of the ionization energy within the GW approximation is carried out for the first row atoms, from H to Ar. We describe a Gaussian basis implementation of the GW approximation, which does not resort to any further technical approximation, besides the choice of the basis set fo ... [J. Chem. Phys. 136, 194107 (2012)] published Thu May 17, 2012.
Rocio Semino and Daniel Laria<br/> Using molecular dynamics experiments, we analyze equilibrium and dynamical characteristics related to the solvation of excess protons in water-acetone mixtures. Our approach is based on the implementation of an extended valence-bond Hamiltonian, which incorporates translocation of the excess charge ... [J. Chem. Phys. 136, 194503 (2012)] published Thu May 17, 2012.
G. Delafosse, A. Merlen, S. Clair, and L. Patrone<br/> P-aminothiophenol (PATP) is a well-known molecule for the preparation of self-assembled monolayers on gold via its thiol functional group. After adsorption, it has been demonstrated that this molecule is anchored to gold through its thiol group, and standing nearly upright at the surface with the am ... [J. Chem. Phys. 136, 194704 (2012)] published Thu May 17, 2012.
O. Roslyak, Godfrey Gumbs, and S. Mukamel<br/> We study the localization of dressed Dirac electrons in a cylindrical quantum dot (QD) formed on monolayer and bilayer graphene by spatially different potential profiles. Short lived excitonic states which are too broad to be resolved in linear spectroscopy are revealed by cross peaks in the photon- ... [J. Chem. Phys. 136, 194106 (2012)] published Thu May 17, 2012.
Daniel Dundas<br/> A mixed quantum-classical approach is introduced which allows the dynamical response of molecules driven far from equilibrium to be modeled. This method is applied to the interaction of molecules with intense, short-duration laser pulses. The electronic response of the molecule is described using ti ... [J. Chem. Phys. 136, 194303 (2012)] published Thu May 17, 2012.
Phuong Diem Dau, Jing Su, Hong-Tao Liu, Dao-Ling Huang, Fan Wei et al.<br/> The UF and UF anions are produced using electrospray ionization and investigated by photoelectron spectroscopy and relativistic quantum chemistry. An extensive vibrational progression is observed in the spectra of UF, indicating significant geometry changes between the anion and neutral ground state ... [J. Chem. Phys. 136, 194304 (2012)] published Thu May 17, 2012.
Bina Fu and Dong H. Zhang<br/> The exchange processes of D + HO and D + HOD reactions are studied using initial state-selected time-dependent wave packet approach in full dimension. The total reaction probabilities for different partial waves, together with the integral cross sections, are obtained both by the centrifugal sudden ... [J. Chem. Phys. 136, 194301 (2012)] published Wed May 16, 2012.
Zhuangfei Kou, Jun Shen, Enhua Xu, and Shuhua Li<br/> Based on the coupled-cluster singles, doubles, and a hybrid treatment of triples (CCSD(T)-h) method developed by us [J. Shen, E. Xu, Z. Kou, and S. Li, J. Chem. Phys. 132, 114115 (2010); and ibid. 133, 234106 (2010); and ibid. 134, 044134 (2011)], we developed and implemented a new hybrid co ... [J. Chem. Phys. 136, 194105 (2012)] published Wed May 16, 2012.
Thiago E. Colla, Alexandre P. dos Santos, and Yan Levin<br/> The thermodynamic properties of highly charged colloidal suspensions in contact with a salt reservoir are investigated in the framework of the renormalized Jellium model (RJM). It is found that the equation of state is very sensitive to the particular thermodynamic route used to obtain it. Specifica ... [J. Chem. Phys. 136, 194103 (2012)] published Wed May 16, 2012.
Alisa Solovyeva, Michele Pavanello, and Johannes Neugebauer<br/> Subsystem density-functional theory (DFT) is a powerful and efficient alternative to KohnSham DFT for large systems composed of several weakly interacting subunits. Here, we provide a systematic investigation of the spin-density distributions obtained in subsystem DFT calculations for radicals in ex ... [J. Chem. Phys. 136, 194104 (2012)] published Wed May 16, 2012.
Ekaterina A. Elfimova, Alexey O. Ivanov, and Philip J. Camp<br/> Anisotropic pair correlations in ferrofluids exposed to magnetic fields are studied using a combination of statistical-mechanical theory and computer simulations. A simple dipolar hard-sphere model of the magnetic colloidal particles is studied in detail. A virial-expansion theory is constructed for ... [J. Chem. Phys. 136, 194502 (2012)] published Wed May 16, 2012.
Rocio Sanchez-de-Armas, Miguel A. San-Miguel, Jaime Oviedo, and Javier Fdez. Sanz<br/> In this work, new coumarin based dyes for dye sensitized solar cells (DSSC) have been designed by introducing several substituent groups in different positions of the NKX-2311 structure. Two types of substitutions have been considered: the introduction of three electron-donating groups (OH, NH, and ... [J. Chem. Phys. 136, 194702 (2012)] published Wed May 16, 2012.
Andrew J. Ballard and Christopher Jarzynski<br/> We describe a replica exchange strategy where trial swap configurations are generated by nonequilibrium switching simulations. By devoting simulation time to the switching simulations, one can systematically increase an effective overlap between replicas, which leads to an increased exchange accepta ... [J. Chem. Phys. 136, 194101 (2012)] published Tue May 15, 2012.
Jacek Dudowicz, Karl F. Freed, and Jack F. Douglas<br/> The lattice cluster theory of strongly interacting, structured polymer fluids is applied to determine the thermodynamic properties of solutions of telechelic polymers that may associate through bifunctional end groups. Hence, this model represents a significant albeit natural extension of a diverse ... [J. Chem. Phys. 136, 194902 (2012)] published Tue May 15, 2012.
A. Milchev and Kurt Binder<br/> Monte Carlo simulations are presented for a coarse-grained model of polymer brushes with polymers having a varying degree of stiffness. Both linear chains and ring polymers grafted to a flat structureless non-adsorbing substrate surface are considered. Applying good solvent conditions, it is shown t ... [J. Chem. Phys. 136, 194901 (2012)] published Tue May 15, 2012.
Gerald R. Kneller, Konrad Hinsen, and Paolo Calligari<br/> We present a model for the local diffusion-relaxation dynamics of the C-atoms in proteins describing both the diffusive short-time dynamics and the asymptotic long-time relaxation of the position autocorrelation functions. The relaxation rate spectra of the latter are represented by shifted gamma di ... [J. Chem. Phys. 136, 191101 (2012)] published Tue May 15, 2012.
Jacek Dudowicz, Karl F. Freed, and Jack F. Douglas<br/> The newly developed lattice cluster theory (in Paper I) for the thermodynamics of solutions of telechelic polymers is used to examine the phase behavior of these complex fluids when effective polymer-solvent interactions are unfavorable. The telechelics are modeled as linear, fully flexible, polymer ... [J. Chem. Phys. 136, 194903 (2012)] published Tue May 15, 2012.
Lijia Liu, Tsun-Kong Sham, Hisashi Hayashi, Noriko Kanai, Yuki Takehara et al.<br/> We report a resonant inelastic x-ray scattering (RIXS) study of crystalline CeB. Ce L RIXS was measured with excitation energies resonant with the Ce L-edge. A lifetime-broadening suppressed x-ray absorption near-edge structure (LBS-XANES), which successfully reproduced the L RIXS spectra over wide ... [J. Chem. Phys. 136, 194501 (2012)] published Tue May 15, 2012.
Anton Pershin, Sergii Donets, and Stephan A. Baeurle<br/> The photoelectric power conversion efficiency of polymer solar cells is till now, compared to conventional inorganic solar cells, still relatively low with maximum values ranging from 7% to 8%. This essentially relates to the existence of exciton and charge carrier loss phenomena, reducing the perfo ... [J. Chem. Phys. 136, 194102 (2012)] published Tue May 15, 2012.
Ateeque Malani and K. G. Ayappa<br/> The orientational relaxation dynamics of water confined between mica surfaces is investigated using molecular dynamics simulations. The study illustrates the wide heterogeneity that exists in the dynamics of water adjacent to a strongly hydrophilic surface such as mica. Analysis of the survival prob ... [J. Chem. Phys. 136, 194701 (2012)] published Tue May 15, 2012.
Paranjothy Manikandan and William L. Hase<br/> Previous studies have shown that classical trajectory simulations often give accurate results for short-time intramolecular and unimolecular dynamics, particularly for initial non-random energy distributions. To obtain such agreement between experiment and simulation, the appropriate distributions m ... [J. Chem. Phys. 136, 184110 (2012)] published Mon May 14, 2012.
Rati Sharma and Binny J. Cherayil<br/> Two different experimental studies of polymer dynamics based on single-molecule fluorescence imaging have recently found evidence of heterogeneities in the widths of the putative tubes that surround filaments of F-actin during their motion in concentrated solution. In one [J. Glaser, D. Chakraborty, ... [J. Chem. Phys. 136, 184902 (2012)] published Mon May 14, 2012.
Thomas Speck and David Chandler<br/> Recent progress has demonstrated that trajectory space for both kinetically constrained lattice models and atomistic models can be partitioned into a liquid-like and an inactive basin with a non-equilibrium phase transition separating these behaviors. Recent work has also established that excitation ... [J. Chem. Phys. 136, 184509 (2012)] published Mon May 14, 2012.
E. A. Riley, C. M. Hess, P. J. Whitham, and P. J. Reid<br/> The photoluminescence intermittency (PI) exhibited by single emitters has been studied for over a decade. To date, the vast majority of PI analyses involve parsing the data into emissive and non-emissive events, constructing histograms of event durations, and fitting these histograms to either expon ... [J. Chem. Phys. 136, 184508 (2012)] published Mon May 14, 2012.
Richard Lakerveld, George Stephanopoulos, and Paul I. Barton<br/> Robust directed self-assembly of non-periodic nanoscale structures is a key process that would enable various technological breakthroughs. The dynamic evolution of directed self-assemblies towards structures with desired geometries is governed by the rugged potential energy surface of nanoscale syst ... [J. Chem. Phys. 136, 184109 (2012)] published Mon May 14, 2012.
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