Volume 123; Issue 10

The Journal of Chemical Physics

Volume 123; Issue 10

1

A new ab initio interaction energy surface and high-resolution spectra of the H[sub 2]–CO van der Waals complex

Jankowski, Piotr, Szalewicz, Krzysztof

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 427 KB

english, 2005

2

Structural properties of water: Comparison of the SPC, SPCE, TIP4P, and TIP5P models of water

Zielkiewicz, Jan

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 324 KB

english, 2005

3

Kinetics of ion-induced nucleation in a vapor-gas mixture

Fisenko, Sergey P., Kane, David B., El-Shall, M. Samy

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 417 KB

english, 2005

4

The effect of substituents on electronic states’ ordering in meta-xylylene diradicals: Qualitative insights from quantitative studies

Wang, Tao, Krylov, Anna I.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 384 KB

english, 2005

5

Homogeneous nucleation of water between 200 and 240 K: New wave tube data and estimation of the Tolman length

Holten, V., Labetski, D. G., van Dongen, M. E. H.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 439 KB

english, 2005

6

Free-electron attachment to coronene and corannulene in the gas phase

Denifl, S., Ptasińska, S., Sonnweber, B., Scheier, P., Liu, D., Hagelberg, F., Mack, J., Scott, L. T., Märk, T. D.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 440 KB

english, 2005

7

A new algorithm for predicting triplet-triplet energy-transfer activated complex coordinate in terms of accurate potential-energy surfaces

Frutos, Luis Manuel, Castaño, Obis

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 2.38 MB

english, 2005

8

Effect of dispersion on the relaxation-retardation time scale ratio

Ito, Naoki, Richert, Ranko

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 323 KB

english, 2005

9

Star-branched polymers in an adsorbing slit: A Monte Carlo study

Romiszowski, Piotr, Sikorski, Andrzej

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 796 KB

english, 2005

10

Chemical and icosahedral short-range orders in liquid and undercooled Al[sub 80]Mn[sub 20] and Al[sub 80]Ni[sub 20] alloys: A first-principles-based approach

Jakse, N., Le Bacq, O., Pasturel, A.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 340 KB

english, 2005

11

Nonresonant ionization of oxygen molecules by femtosecond pulses: Plasma dynamics studied by time-resolved terahertz spectroscopy

Mics, Zoltan, Kadlec, Filip, Kužel, Petr, Jungwirth, Pavel, Bradforth, Stephen E., Apkarian, V. Ara

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 477 KB

english, 2005

12

Triplet correlations in the quantum hard-sphere fluid

Sesé, Luis M.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 420 KB

english, 2005

13

Dielectric properties of self-assembled layers of octadecylamine on mica in dry and humid environments

Benitez, J. J., de la Fuente, O. Rodriguez, Díez-Pérez, I., Sanz, F., Salmeron, M.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 609 KB

english, 2005

14

Large systems at ab initio multireference level: A cheap treatment thanks to a division into fragments

Bessac, Fabienne, Hoyau, Sophie, Maynau, Daniel

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 326 KB

english, 2005

15

Recombination of polycyclic aromatic hydrocarbon photoions with electrons in a flowing afterglow plasma

Novotný, O., Sivaraman, B., Rebrion-Rowe, C., Travers, D., Biennier, L., Mitchell, J. B. A., Rowe, B. R.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 564 KB

english, 2005

16

Thermodynamic properties of lattice hard-sphere models

Panagiotopoulos, A. Z.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 595 KB

english, 2005

17

A density-functional study on π-aromatic interaction: Benzene dimer and naphthalene dimer

Sato, Takeshi, Tsuneda, Takao, Hirao, Kimihiko

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 1.19 MB

english, 2005

18

High-resolution absorption spectrum of jet-cooled CH[sub 3]Cl between 70 000 and 85 000 cm[sup −1]: New assignments

Cossart-Magos, Claudina, Jungen, Martin, Stalder, Joerg, Launay, Françoise

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 335 KB

english, 2005

19

The role of rotation in the vibrational relaxation of water by hydrogen molecules

Faure, Alexandre, Wiesenfeld, Laurent, Wernli, Michael, Valiron, Pierre

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 494 KB

english, 2005

20

Thermal transport coefficients for liquid and glassy water computed from a harmonic aqueous glass

Yu, Xin, Leitner, David M.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 740 KB

english, 2005

21

Energy-transfer dynamics of high-pressure rovibrationally excited molecular H[sub 2]

Saiki, David J., Cureton-Chinn, Sarah, Kelly, Peter B., Augustine, Matthew P.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 351 KB

english, 2005

22

Electronic interaction anisotropy between open-shell lanthanide atoms and helium from cold collision experiment

Krems, R. V., Buchachenko, A. A.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 295 KB

english, 2005

23

A theoretical study of the structure of the liquid Ga-diamond (111) interface

Jiang, Xu, Rice, Stuart A.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 461 KB

english, 2005

24

Effect of the one-body potential on interelectronic correlation in two-electron systems

Katriel, Jacob, Roy, Sudip, Springborg, Michael

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 329 KB

english, 2005

25

Stabilization and rovibronic spectra of the T-shaped and linear ground-state conformers of a weakly bound rare-gas–homonuclear dihalogen complex: He⋯Br[sub 2]

Boucher, David S., Strasfeld, David B., Loomis, Richard A., Herbert, John M., Ray, Sara E., McCoy, Anne B.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 538 KB

english, 2005

26

On the equivalence between the energy and virial routes to the equation of state of hard-sphere fluids

Santos, Andrés

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 282 KB

english, 2005

27

Phase control over decaying molecular states in intense laser pulses

Pegarkov, Alexander I.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 878 KB

english, 2005

28

Measure of accuracy for multicanonical molecular-dynamics simulation

Shimizu, Hisashi

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 311 KB

english, 2005

29

Photofragment translation spectroscopy of ClN[sub 3] at 248 nm: Determination of the primary and secondary dissociation pathways

Hansen, N., Wodtke, A. M., Goncher, S. J., Robinson, J. C., Sveum, N. E., Neumark, D. M.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 1.38 MB

english, 2005

30

Hierarchical self-assembly of actin bundle networks: Gels with surface protein skin layers

Hirst, Linda S., Pynn, Roger, Bruinsma, Robijn F., Safinya, Cyrus R.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 1.86 MB

english, 2005

31

A comparative study between dissipative particle dynamics and molecular dynamics for simple- and complex-geometry flows

Keaveny, Eric E., Pivkin, Igor V., Maxey, Martin, Em Karniadakis, George

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 381 KB

english, 2005

32

Stability of smectic phases in hard-rod mixtures

Martínez-Ratón, Yuri, Velasco, Enrique, Mederos, Luis

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 732 KB

english, 2005

33

Condensation of a vapor bubble in submicrometer container

Babin, V., Hołyst, R.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 328 KB

english, 2005

34

Flow boundary conditions for chain-end adsorbing polymer blends

Zhou, Xin, Andrienko, Denis, Delle Site, Luigi, Kremer, Kurt

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 1.07 MB

english, 2005

35

Static, transient, and dynamic phase coexistence in metal nanoclusters

Schebarchov, D., Hendy, S. C.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 1012 KB

english, 2005

36

Drude-type conductivity of charged sphere colloidal crystals: Density and temperature dependence

Medebach, Martin, Jordán, Raquel Chuliá, Reiber, Holger, Schöpe, Hans-Joachim, Biehl, Ralf, Evers, Martin, Hessinger, Dirk, Olah, Julianna, Palberg, Thomas, Schönberger, Ernest, Wette, Patrick

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 461 KB

english, 2005

37

Non-Born–Oppenheimer calculations of the pure vibrational spectrum of HeH[sup +]

Pavanello, Michele, Bubin, Sergiy, Molski, Marcin, Adamowicz, Ludwik

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 329 KB

english, 2005

38

Selective attachment of benzaldehyde on Si(100)-2×1: Structure, selectivity, and mechanism

Huang, Hai Gou, Zhang, Yong Ping, Cai, Ying Hui, Huang, Jing Yan, Yong, Kian Soon, Xu, Guo Qin

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 468 KB

english, 2005

39

Path-integral computations of tunneling processes

Benjamin, Ilan, Nitzan, Abraham

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 442 KB

english, 2005

40

Hydration properties and potentials of mean force of nonpolar amino acid residues in water: A pertubation theoretic approach

Renzi, Danilo G., Stoico, César O., Vericat, Fernando

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 383 KB

english, 2005

41

Path-integral virial estimator based on the scaling of fluctuation coordinates: Application to quantum clusters with fourth-order propagators

Yamamoto, Takeshi M.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 381 KB

english, 2005

42

Assessment of phenomenological models for viscosity of liquids based on nonequilibrium atomistic simulations of copper

Xu, Peng, Cagin, Tahir, Goddard, William A.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 822 KB

english, 2005

43

Effect of discrete macroion charge distributions in solutions of like-charged macroions

Qamhieh, Khawla, Linse, Per

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 539 KB

english, 2005

44

Does the Al[sub 13]−] core exist in the Al[sub 13] polyhalide Al[sub 13]I[sub n]−](n=1–12) clusters?

Han, Young-Kyu, Jung, Jaehoon

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 551 KB

english, 2005