Volume 123; Issue 24

The Journal of Chemical Physics

Volume 123; Issue 24

1

Molecular-dynamics study of liquid nickel above and below the melting point

Jakse, Noël, Pasturel, Alain

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 676 KB

english, 2005

2

A computational investigation of copper-doped germanium and germanium clusters by the density-functional theory

Wang, Jin, Han, Ju-Guang

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 900 KB

english, 2005

3

Quantum transport in chains with noisy off-diagonal couplings

Pereverzev, Andrey, Bittner, Eric R.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 374 KB

english, 2005

4

Gold behaves as hydrogen: Prediction on the existence of a new class of boron-containing radicals, AuBX (X=F,Cl,Br)

Ghanty, Tapan K.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 65 KB

english, 2005

5

Exploring the free-energy landscape of a short peptide using an average force

Chipot, Christophe, Hénin, Jéro^me

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 1.04 MB

english, 2005

6

Near-edge electronic structure in NbS[sub 2]

Kim, Changki, Kelty, Stephen P.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 624 KB

english, 2005

7

Quasirelativistic theory equivalent to fully relativistic theory

Kutzelnigg, Werner, Liu, Wenjian

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 336 KB

english, 2005

8

Hot recombination of photogenerated ion pairs

Gladkikh, Vladislav, Burshtein, Anatoly I., Feskov, Serguei V., Ivanov, Anatoly I., Vauthey, Eric

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 360 KB

english, 2005

9

Relativistic two-component calculations of electronic g-tensors that include spin polarization

Malkin, Irina, Malkina, Olga L., Malkin, Vladimir G., Kaupp, Martin

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 589 KB

english, 2005

10

Mixed quantum-classical Redfield master equation

Toutounji, Mohamad

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 277 KB

english, 2005

11

Molecular-dynamics study of anomalous volumetric behavior of water-benzene mixtures in the vicinity of the critical region

Ikawa, Shun-ichi

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 397 KB

english, 2005

12

Geometries and excited-state dynamics of van der Waals dimers and higher clusters of 1-cyanonaphthalene

Fujiwara, Takashige, Campos Ramos, Ricardo, Zgierski, Marek Z., Lim, Edward C.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 618 KB

english, 2005

13

Adsorption structures of benzene on a Si(5 5 12)-2×1 surface: A combined scanning tunneling microscopy and theoretical study

Hahn, J. R., Jeong, Hojin, Jeong, Sukmin

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 1.12 MB

english, 2005

14

Effective electrostatic interactions in solutions of polyelectrolyte stars with rigid rodlike arms

Wang, Hao, Denton, Alan R.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 455 KB

english, 2005

15

Damped and thermal motion of laser-aligned hydrated macromolecule beams for diffraction

Starodub, D., Doak, R. B., Schmidt, K., Weierstall, U., Wu, J. S., Spence, J. C. H., Howells, M., Marcus, M., Shapiro, D., Barty, A., Chapman, H. N.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 364 KB

english, 2005

16

A method for determining the absorption ellipsoid of single conjugated polymer molecules and single luminescent nanoparticles

Ebihara, Yohei, Vacha, Martin

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 320 KB

english, 2005

17

Interaction potentials from periodic density-functional theory calculations: Molecular-dynamics simulations of Au clusters deposited on the TiN (001) surface

Cruz Hernández, N., Fdez. Sanz, Javier

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 510 KB

english, 2005

18

Atomic origin of hysteresis during cyclic loading of Si due to bond rearrangements at the crack surfaces

Hayes, Robin L., Carter, Emily A.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 492 KB

english, 2005

19

Pump-dump iterative squeezing of vibrational wave packets

Chang, Bo Y., Sola, Ignacio R.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 766 KB

english, 2005

20

Manganese pentacarbonyl bromide as candidate for a molecular qubit system operated in the infrared regime

Korff, B. M. R., Troppmann, U., Kompa, K. L., de Vivie-Riedle, R.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 871 KB

english, 2005

21

Experimental and theoretical study of the adsorption of fumaramide [2]rotaxane on Au(111) and Ag(111) surfaces

Mendoza, Sandra M., Whelan, Caroline M., Jalkanen, Jukka-Pekka, Zerbetto, Francesco, Gatti, Francesco G., Kay, Euan R., Leigh, David A., Lubomska, Monika, Rudolf, Petra

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 400 KB

english, 2005

22

Regarding the origin of the delayed fluorescence of conjugated polymers

Rothe, Carsten, Monkman, Andy

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 446 KB

english, 2005

23

Experimental and theoretical studies of the conformational structures of the mixed clusters of 1-cyanonaphthalene with water

Fujiwara, Takashige, Campos Ramos, Ricardo, Zgierski, Marek Z., Lim, Edward C.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 521 KB

english, 2005

24

Determination of the space-charge field amplitude in polymeric photorefractive polymers

Hwang, Ui-Jung, Choi, Chil-Sung, Vuong, Nguyen Quoc, Kim, Nakjoong

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 451 KB

english, 2005

25

Molecular-dynamics simulations of methane hydrate dissociation

English, Niall J., Johnson, J. K., Taylor, Charles E.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 879 KB

english, 2005

26

Effective chromophore potential, dissipative trajectories, and vibrational energy relaxation: Br[sub 2] in Ar matrix

Gühr, M., Schwentner, N.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 583 KB

english, 2005

27

Proton and deuteron position preferences in water clusters: An ab initio study

Anick, David J.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 411 KB

english, 2005

28

Electron propagator theory study of N-∕O-methylglycine conformers

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 679 KB

english, 2005

29

Homogeneous nucleation of n-nonane and n-propanol mixtures: A comparison of classical nucleation theory and experiments

Gaman, A. I., Napari, I., Winkler, P. M., Vehkamäki, H., Wagner, P. E., Strey, R., Viisanen, Y., Kulmala, M.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 456 KB

english, 2005

30

Quantum wave-packet calculation of reaction probabilities, cross sections, and rate constants for Li+H[sub 2][sup +] reaction

Gogtas, Fahrettin

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 334 KB

english, 2005

31

A hybrid model for molecular-dynamics simulations of semiflexible main-chain liquid-crystalline polymer melts

Yung, K. L., He, Lan, Xu, Yan, Shen, Y. W.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 351 KB

english, 2005

32

A model for transits in dynamic response theory

De Lorenzi-Venneri, Giulia, Wallace, Duane C.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 343 KB

english, 2005

33

Theoretical prediction of the coordination number, local composition, and pressure-volume-temperature properties of square-well and square-shoulder fluids

Hu, Jiawen, Duan, Zhenhao

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 451 KB

english, 2005

34

A calculation of the rovibronic energies and spectrum of the B̃ [sup 1]A[sub 1] electronic state of SiH[sub 2]

Guérout, R., Bunker, P. R., Jensen, Per, Kraemer, W. P.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 363 KB

english, 2005

35

Vibrational predissociation spectroscopy of the (H[sub 2]O)[sub 6–21][sup −] clusters in the OH stretching region: Evolution of the excess electron-binding signature into the intermediate cluster size regime

Hammer, Nathan I., Roscioli, Joseph R., Bopp, Joseph C., Headrick, Jeffrey M., Johnson, Mark A.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 474 KB

english, 2005

36

Characterization of the electronic structure of C[sub 50]Cl[sub 10] by means of soft x-ray spectroscopies

Brena, Barbara, Luo, Yi

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 353 KB

english, 2005

37

Kinetic model for binary homogeneous nucleation in the H[sub 2]O–H[sub 2]SO[sub 4] system: Comparison with experiments and classical theory of nucleation

Sorokin, A., Vancassel, X., Mirabel, P.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 338 KB

english, 2005

38

Quantification of global orientational order in organic solids by magic-angle spinning deuterium NMR with rotor synchronization

Nandagopal, Magesh, Utz, Marcel

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 532 KB

english, 2005

39

Theory of transport in nanofluidic channels with moderately thin electrical double layers: Effect of the wall potential modulation on solutions of symmetric and asymmetric electrolytes

Petsev, Dimiter N.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 415 KB

english, 2005

40

Density-functional theory structures of 1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic acid complexes for ions across the lanthanide series

Smentek, Lidia, Andes Hess, B., Cross, Jason P., Charles Manning, H., Bornhop, Darryl J.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 635 KB

english, 2005

41

Quantum chemical study of 4f→5d excitations of trivalent lanthanide ions doped in the cubic elpasolite Cs[sub 2]NaYCl[sub 6]. Ce[sup 3+] to Tb[sup 3+]

Ruipérez, Fernando, Barandiarán, Zoila, Seijo, Luis

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 377 KB

english, 2005

42

Comparing landscape calculations with calorimetric data on ortho-terphenyl, and the question of the configurational fraction of the excess entropy

Goldstein, Martin

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 278 KB

english, 2005

43

Structures and dynamics of protonated ammonia clusters

Fouqueau, Antony, Meuwly, Markus

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 1.08 MB

english, 2005

44

Activated sampling in complex materials at finite temperature: The properly obeying probability activation-relaxation technique

Vocks, Henk, Chubynsky, M. V., Barkema, G. T., Mousseau, Normand

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 387 KB

english, 2005

45

Derivation of a microscopic theory of barriers and activated hopping transport in glassy liquids and suspensions

Schweizer, Kenneth S.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 422 KB

english, 2005

46

Melting line of charged colloids from primitive model simulations

Hynninen, Antti-Pekka, Dijkstra, Marjolein

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 1.13 MB

english, 2005

47

What does pressure decide to cook with orientationally disordered plastic phase of cubane: An orientational glass or crystal?

Arul Murugan, N.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 415 KB

english, 2005

48

Analysis of binary adsorption of polar and nonpolar molecules in narrow slit-pores by mean-field perturbation theory

Kotdawala, R. R., Kazantzis, Nikolaos, Thompson, Robert W.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 430 KB

english, 2005

49

Phase behavior and local dynamics of concentrated triblock copolymer micelles

Yardimci, H., Chung, B., Harden, J. L., Leheny, R. L.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 393 KB

english, 2005

50

Hole mobility and lifetime in a smectic liquid crystalline photoconductor of a 2-phenylnaphthalene derivative

Iino, Hiroaki, Ohno, Akira, Hanna, Jun-ichi

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 352 KB

english, 2005

51

Erratum: “A reduced density-matrix theory of absorption line shape of molecular aggregate” [J. Chem. Phys. 123, 124705 (2005)]

Journal:

The Journal of Chemical Physics

Année:

2005

Fichier:

PDF, 38 KB

2005