Volume 139; Issue 18

The Journal of Chemical Physics

Volume 139; Issue 18

1

Modifying ceria (111) with a TiO2 nanocluster for enhanced reactivity

Journal:

The Journal of Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 1.21 MB

english, 2013

2

Electron attachment to indole and related molecules

Modelli, Alberto, Jones, Derek, Pshenichnyuk, Stanislav A.

Journal:

The Journal of Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 874 KB

english, 2013

3

Spatiotemporal heterogeneity of local free volumes in highly supercooled liquid

Shiba, Hayato, Kawasaki, Takeshi

Journal:

The Journal of Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 2.24 MB

english, 2013

4

Calculating the binding free energies of charged species based on explicit-solvent simulations employing lattice-sum methods: An accurate correction scheme for electrostatic finite-size effects

Rocklin, Gabriel J., Mobley, David L., Dill, Ken A., Hünenberger, Philippe H.

Journal:

The Journal of Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 1.45 MB

english, 2013

5

Near-edge band structures and band gaps of Cu-based semiconductors predicted by the modified Becke-Johnson potential plus an on-site Coulomb U

Zhang, Yubo, Zhang, Jiawei, Gao, Weiwei, Abtew, Tesfaye A., Wang, Youwei, Zhang, Peihong, Zhang, Wenqing

Journal:

The Journal of Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 1.11 MB

english, 2013

6

Density functional theory study of neutral and oxidized thiophene oligomers

Dai, Yafei, Wei, Chengwei, Blaisten-Barojas, Estela

Journal:

The Journal of Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 1.48 MB

english, 2013

7

Analytical equation of state with three-body forces: Application to noble gases

del Río, Fernando, Díaz-Herrera, Enrique, Guzmán, Orlando, Moreno-Razo, José Antonio, Ramos, J. Eloy

Journal:

The Journal of Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 744 KB

english, 2013

8

Polyad quantum numbers and multiple resonances in anharmonic vibrational studies of polyatomic molecules

Krasnoshchekov, Sergey V., Stepanov, Nikolay F.

Journal:

The Journal of Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 401 KB

english, 2013

9

Electron attachment to C2 fluorocarbon radicals at high temperature

Shuman, Nicholas S., Miller, Thomas M., Viggiano, Albert A.

Journal:

The Journal of Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 923 KB

english, 2013

10

Transversal thermal transport in single-walled carbon nanotube bundles: Influence of axial stretching and intertube bonding

Gharib-Zahedi, Mohammad Reza, Tafazzoli, Mohsen, Böhm, Michael C., Alaghemandi, Mohammad

Journal:

The Journal of Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 999 KB

english, 2013

11

Six-dimensional quantum dynamics study for the dissociative adsorption of HCl on Au(111) surface

Liu, Tianhui, Fu, Bina, Zhang, Dong H.

Journal:

The Journal of Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 687 KB

english, 2013

12

Graph representation of protein free energy landscape

Li, Minghai, Duan, Mojie, Fan, Jue, Han, Li, Huo, Shuanghong

Journal:

The Journal of Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 1.61 MB

english, 2013

13

Molecular electrostatic potentials by systematic molecular fragmentation

Reid, David M., Collins, Michael A.

Journal:

The Journal of Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 1.10 MB

english, 2013

14

Computer simulation of liquid-vapor coexistence of confined quantum fluids

Trejos, Víctor M., Gil-Villegas, Alejandro, Martinez, Alejandro

Journal:

The Journal of Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 2.14 MB

english, 2013

15

Orbital dependent Rashba splitting and electron-phonon coupling of 2D Bi phase on Cu(100) surface

Gargiani, Pierluigi, Lisi, Simone, Betti, Maria Grazia, Ibrahimi, Amina Taleb, Bertran, François, Le Fèvre, Patrick, Chiodo, Letizia

Journal:

The Journal of Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 1.17 MB

english, 2013

16

Determination of the individual atomic site contribution to the electronic structure of 3,4,9,10-perylene-tetracarboxylic-dianhydride (PTCDA)

Cho, S. W., Newby, D., DeMasi, A., Smith, K. E., Piper, L. F. J., Jones, T. S.

Journal:

The Journal of Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 1.70 MB

english, 2013

17

Nonlinear intrinsic variables and state reconstruction in multiscale simulations

Dsilva, Carmeline J., Talmon, Ronen, Rabin, Neta, Coifman, Ronald R., Kevrekidis, Ioannis G.

Journal:

The Journal of Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 10.33 MB

english, 2013

18

Violation of the mass-action law in dilute chemical systems

Brogioli, Doriano

Journal:

The Journal of Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 506 KB

english, 2013

19

Characterizing N-dimensional anisotropic Brownian motion by the distribution of diffusivities

Heidernätsch, Mario, Bauer, Michael, Radons, Günter

Journal:

The Journal of Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 744 KB

english, 2013

20

Projected and hidden Markov models for calculating kinetics and metastable states of complex molecules

Noé, Frank, Wu, Hao, Prinz, Jan-Hendrik, Plattner, Nuria

Journal:

The Journal of Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 2.69 MB

english, 2013

21

Chain conformations of ring polymers under theta conditions studied by Monte Carlo simulation

Suzuki, Jiro, Takano, Atsushi, Matsushita, Yushu

Journal:

The Journal of Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 1.16 MB

english, 2013

22

Metrics for measuring distances in configuration spaces

Sadeghi, Ali, Ghasemi, S. Alireza, Schaefer, Bastian, Mohr, Stephan, Lill, Markus A., Goedecker, Stefan

Journal:

The Journal of Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 2.04 MB

english, 2013

23

A new post-quantization constrained propagator for rigid tops for use in path integral quantum simulations

Guillon, Grégoire, Zeng, Tao, Roy, Pierre-Nicholas

Journal:

The Journal of Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 712 KB

english, 2013

24

An investigation into electron scattering from pyrazine at intermediate and high energies

Sanz, A. G., Fuss, M. C., Blanco, F., Gorfinkiel, J. D., Almeida, D., da Silva, F. Ferreira, Limão-Vieira, P., Brunger, M. J., García, G.

Journal:

The Journal of Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 712 KB

english, 2013

25

N-body:Many-body QM:QM vibrational frequencies: Application to small hydrogen-bonded clusters

Howard, J. Coleman, Tschumper, Gregory S.

Journal:

The Journal of Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 467 KB

english, 2013

26

Linear-scaling symmetry-adapted perturbation theory with scaled dispersion

Maurer, Simon A., Beer, Matthias, Lambrecht, Daniel S., Ochsenfeld, Christian

Journal:

The Journal of Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 503 KB

english, 2013

27

The critical compressibility factor of fluids from the global isomorphism approach

Kulinskii, V. L.

Journal:

The Journal of Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 496 KB

english, 2013

28

Full dimensional potential energy surface for the ground state of H[sub 4][sup +] system based on triatomic-in-molecules formalism

Sanz-Sanz, Cristina, Roncero, Octavio, Paniagua, Miguel, Aguado, Alfredo

Journal:

The Journal of Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 2.15 MB

english, 2013

29

Assessment of G3(MP2)∕∕B3 theory including a pseudopotential for molecules containing first-, second-, and third-row representative elements

Rocha, Carlos Murilo Romero, Pereira, Douglas Henrique, Morgon, Nelson Henrique, Custodio, Rogério

Journal:

The Journal of Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 599 KB

english, 2013

30

Assessment of charge-transfer excitations with time-dependent, range-separated density functional theory based on long-range MP2 and multiconfigurational self-consistent field wave functions

Hedegård, Erik Donovan, Heiden, Frank, Knecht, Stefan, Fromager, Emmanuel, Jensen, Hans Jo̸rgen Aagaard

Journal:

The Journal of Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 773 KB

english, 2013

31

Statistical mechanics of Roskilde liquids: Configurational adiabats, specific heat contours, and density dependence of the scaling exponent

Bailey, Nicholas P., Bo̸hling, Lasse, Veldhorst, Arno A., Schro̸der, Thomas B., Dyre, Jeppe C.

Journal:

The Journal of Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 557 KB

english, 2013

32

On the infrared fluorescence of monolayer 13CO:NaCl(100)

Boney, E. T. D., Marcus, R. A.

Journal:

The Journal of Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 1.30 MB

english, 2013

33

Phase behavior of the modified-Yukawa fluid and its sticky limit

Schöll-Paschinger, Elisabeth, Valadez-Pérez, Néstor E., Benavides, Ana L., Castañeda-Priego, Ramón

Journal:

The Journal of Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 372 KB

english, 2013

34

Tuning patterning conditions by co-adsorption of gases: Br2 and H2 on Si(001)

Biswas, Sananda, Deshpande, Sadanand V., Dunn, Derren N., Narasimhan, Shobhana

Journal:

The Journal of Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 2.00 MB

english, 2013

35

Competition of the connectivity with the local and the global order in polymer melts and crystals

Bernini, S., Puosi, F., Barucco, M., Leporini, D.

Journal:

The Journal of Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 1.14 MB

english, 2013

36

Micellar interactions in water-AOT based droplet microemulsions containing hydrophilic and amphiphilic polymers

Appel, Markus, Spehr, Tinka Luise, Wipf, Robert, Moers, Christian, Frey, Holger, Stühn, Bernd

Journal:

The Journal of Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 943 KB

english, 2013

37

Interaction of TiO2− with water: Photoelectron spectroscopy and density functional calculations

Li, Ren-Zhong, Xu, Hong-Guang, Cao, Guo-Jin, Xu, Xi-Ling, Zheng, Wei-Jun

Journal:

The Journal of Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 1.11 MB

english, 2013

38

Identifying Dirac cones in carbon allotropes with square symmetry

Wang, Jinying, Huang, Huaqing, Duan, Wenhui, Liu, Zhirong

Journal:

The Journal of Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 2.06 MB

english, 2013

39

Electric force microscopy of semiconductors: Theory of cantilever frequency fluctuations and noncontact friction

Lekkala, Swapna, Marohn, John A., Loring, Roger F.

Journal:

The Journal of Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 822 KB

english, 2013

40

Enhanced sensitivity in H photofragment detection by two-color reduced-Doppler ion imaging

Epshtein, Michael, Portnov, Alexander, Kupfer, Rotem, Rosenwaks, Salman, Bar, Ilana

Journal:

The Journal of Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 530 KB

english, 2013

41

Electron impact excitation of the low-lying 3s[3∕2]1 and 3sʹ[1∕2]1 levels in neon for incident energies between 20 and 300 eV

Hoshino, M., Murai, H., Kato, H., Brunger, M. J., Itikawa, Y., Tanaka, H.

Journal:

The Journal of Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 901 KB

english, 2013

42

Non-dissociative activation of chemisorbed dinitrogen on Ni{110} by co-adsorbed lithium

Liu, Tao, Temprano, Israel, Jenkins, Stephen J., King, David A.

Journal:

The Journal of Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 1.30 MB

english, 2013

43

Efficient calculation of many-body induced electrostatics in molecular systems

McLaughlin, Keith, Cioce, Christian R., Pham, Tony, Belof, Jonathan L., Space, Brian

Journal:

The Journal of Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 1.54 MB

english, 2013

44

Energy level alignment and quantum conductance of functionalized metal-molecule junctions: Density functional theory versus GW calculations

Jin, Chengjun, Strange, Mikkel, Markussen, Troels, Solomon, Gemma C., Thygesen, Kristian S.

Journal:

The Journal of Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 449 KB

english, 2013

45

Communication: A Jastrow factor coupled cluster theory for weak and strong electron correlation

Neuscamman, Eric

Journal:

The Journal of Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 211 KB

english, 2013

46

Extreme density-driven delocalization error for a model solvated-electron system

Johnson, Erin R., Otero-de-la-Roza, A., Dale, Stephen G.

Journal:

The Journal of Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 1.43 MB

english, 2013

47

Enhancement of strong-field multiple ionization in the vicinity of the conical intersection in 1,3-cyclohexadiene ring opening

Petrovic, Vladimir S., Schorb, Sebastian, Kim, Jaehee, White, James, Cryan, James P., Glownia, J. Michael, Zipp, Lucas, Broege, Douglas, Miyabe, Shungo, Tao, Hongli, Martinez, Todd, Bucksbaum, Philip

Journal:

The Journal of Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 449 KB

english, 2013

48

Communication: Nuclear quadrupole moment-induced Cotton-Mouton effect in noble gas atoms

Fu, Li-juan, Rizzo, Antonio, Vaara, Juha

Journal:

The Journal of Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 1.05 MB

english, 2013

49

Erratum: “Path integral Monte Carlo study of quantum hard-sphere solids” [J. Chem. Phys. 139, 044502 (2013)]

Sesé, Luis M.

Journal:

The Journal of Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 38 KB

english, 2013

50

Publisher's Note: “Fluctuation driven height reduction of crosslinked polymer brushes: A Monte Carlo study” [J. Chem. Phys. 139, 164903 (2013)]

Lang, M., Hoffmann, M., Dockhorn, R., Werner, M., Sommer, J.-U.

Journal:

The Journal of Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 46 KB

english, 2013

51

Temperature effect on the small-to-large crossover lengthscale of hydrophobic hydration

Djikaev, Y. S., Ruckenstein, E.

Journal:

The Journal of Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 813 KB

english, 2013

52

Broken symmetry approach to density functional calculation of zero field splittings including anisotropic exchange interactions

Kessler, Eva M. V., Schmitt, Sebastian, van Wüllen, Christoph

Journal:

The Journal of Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 549 KB

english, 2013

53

Repulsive interactions of a lipid membrane with graphene in composite materials

Phan, Anh D., Hoang, Trinh X., Phan, The-Long, Woods, Lilia M.

Journal:

The Journal of Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 755 KB

english, 2013

54

Phase behaviors of supramolecular graft copolymers with reversible bonding

Zhang, Xu, Wang, Liquan, Jiang, Tao, Lin, Jiaping

Journal:

The Journal of Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 2.11 MB

english, 2013

55

Pressure-induced transformations in computer simulations of glassy water

Chiu, Janet, Starr, Francis W., Giovambattista, Nicolas

Journal:

The Journal of Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 2.54 MB

english, 2013

56

Shortcomings of the standard Lennard–Jones dispersion term in water models, studied with force matching

Nicolini, Paolo, Guàrdia, Elvira, Masia, Marco

Journal:

The Journal of Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 532 KB

english, 2013

57

The instantaneous fluctuation theorem

Petersen, Charlotte F., Evans, Denis J., Williams, Stephen R.

Journal:

The Journal of Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 712 KB

english, 2013

58

Note: Transient negative ions as initiators of oxygen fixation in

Massey, Sylvain, Bass, Andrew D., Sanche, Léon

Journal:

The Journal of Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 541 KB

english, 2013

59

Communication: Long-lived neutral H2 in hydrogen migration within methanol dication

Nakai, K., Kato, T., Kono, H., Yamanouchi, K.

Journal:

The Journal of Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 819 KB

english, 2013

60

Shear propagation in the terahertz dynamics of water-glycerol mixtures

Cunsolo, Alessandro, Kodituwakku, Chaminda N., Bencivenga, Filippo, Said, Ayman H.

Journal:

The Journal of Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 669 KB

english, 2013

61

Asymptotic expansion of two-electron integrals and its application to Coulomb and exchange lattice sums in metallic, semimetallic, and nonmetallic crystals

Yamada, Tomonori, Brewster, Ryan P., Hirata, So

Journal:

The Journal of Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 700 KB

english, 2013

62

Ionization photophysics and spectroscopy of dicyanoacetylene

Leach, Sydney, Schwell, Martin, Garcia, Gustavo A., Bénilan, Yves, Fray, Nicolas, Gazeau, Marie-Claire, Gaie-Levrel, François, Champion, Norbert, Guillemin, Jean-Claude

Journal:

The Journal of Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 1.44 MB

english, 2013