Volume 114; Issue 16

The Journal of Chemical Physics

Volume 114; Issue 16

1

Effect of pressure, membrane thickness, and placement of control volumes on the flux of methane through thin silicalite membranes: A dual control volume grand canonical molecular dynamics study

Martin, Marcus G., Thompson, Aidan P., Nenoff, Tina M.

Journal:

The Journal of Chemical Physics

Année:

2001

Langue:

english

Fichier:

PDF, 341 KB

english, 2001

2

Surface solvation of halogen anions in water clusters: An ab initio molecular dynamics study of the Cl[sup −](H[sub 2]O)[sub 6] complex

Tobias, Douglas J., Jungwirth, Pavel, Parrinello, Michele

Journal:

The Journal of Chemical Physics

Année:

2001

Langue:

english

Fichier:

PDF, 546 KB

english, 2001

3

Liquid–solid and solid–solid phase transitions of oxygen in a single cylindrical pore

Morishige, Kunimitsu, Ogisu, Yutaka

Journal:

The Journal of Chemical Physics

Année:

2001

Langue:

english

Fichier:

PDF, 393 KB

english, 2001

4

Molecular simulation of the transition from liquidlike to solidlike behavior in complex fluids confined to nanoscale gaps

Cui, S. T., Cummings, P. T., Cochran, H. D.

Journal:

The Journal of Chemical Physics

Année:

2001

Langue:

english

Fichier:

PDF, 441 KB

english, 2001

5

Intermolecular bending levels in an open-shell diatom–diatom complex: Infrared spectroscopy and model calculations of the OH–N[sub 2] complex

Marshall, Mark D., Pond, Bethany V., Hopman, Shawn M., Lester, Marsha I.

Journal:

The Journal of Chemical Physics

Année:

2001

Langue:

english

Fichier:

PDF, 457 KB

english, 2001

6

Statistical mechanics and molecular simulation of adsorption of ternary gas mixtures in nanoporous materials

Xu, Lifang, Tsotsis, Theodore T., Sahimi, Muhammad

Journal:

The Journal of Chemical Physics

Année:

2001

Langue:

english

Fichier:

PDF, 430 KB

english, 2001

7

Ferroelectric properties of (C[sub 5]H[sub 5]NH)[sub 5]Bi[sub 2]Br[sub 11]

Jóźków, J., Jakubas, R., Bator, G., Pietraszko, A.

Journal:

The Journal of Chemical Physics

Année:

2001

Langue:

english

Fichier:

PDF, 539 KB

english, 2001

8

Semirigid vibrating rotor target calculation for reaction H+HOD→H[sub 2]+OD, HD+OH

Li, Yi-Min, Wang, Ming-Liang, Zhang, John Z. H., Zhang, Dong H.

Journal:

The Journal of Chemical Physics

Année:

2001

Langue:

english

Fichier:

PDF, 302 KB

english, 2001

9

Smart Darting Monte Carlo

Andricioaei, Ioan, Straub, John E., Voter, Arthur F.

Journal:

The Journal of Chemical Physics

Année:

2001

Langue:

english

Fichier:

PDF, 326 KB

english, 2001

10

Structures and properties of hard sphere mixtures based on a self-consistent integral equation

Lee, Lloyd L., Malijevsky, Anatol

Journal:

The Journal of Chemical Physics

Année:

2001

Langue:

english

Fichier:

PDF, 367 KB

english, 2001

11

Computer simulation of a Langmuir trough experiment carried out on a nanoparticulate array

Fenwick, N. I. D., Bresme, F., Quirke, N.

Journal:

The Journal of Chemical Physics

Année:

2001

Langue:

english

Fichier:

PDF, 796 KB

english, 2001

12

Self-organized structures in thin liquid films on chemically heterogeneous substrates: Effect of antagonistic short and long range interactions

Zope, Manoj, Kargupta, Kajari, Sharma, Ashutosh

Journal:

The Journal of Chemical Physics

Année:

2001

Langue:

english

Fichier:

PDF, 617 KB

english, 2001

13

Static and dynamic scattering from ternary polymer blends: Bicontinuous microemulsions, Lifshitz lines, and amphiphilicity

Morkved, Terry L., Stepanek, Petr, Krishnan, Kasiraman, Bates, Frank S., Lodge, Timothy P.

Journal:

The Journal of Chemical Physics

Année:

2001

Langue:

english

Fichier:

PDF, 424 KB

english, 2001

14

Photodissociation spectroscopy of benzene cluster ions in ultraviolet and infrared regions: Static and dynamic behavior of positive charge in cluster ions

Inokuchi, Yoshiya, Nishi, Nobuyuki

Journal:

The Journal of Chemical Physics

Année:

2001

Langue:

english

Fichier:

PDF, 341 KB

english, 2001

15

Photodesorption of disilane physisorbed on hydrogen terminated Si(100) and the dramatic consequences of weak molecular chemisorption

Wright, Steven, Hasselbrink, Eckart

Journal:

The Journal of Chemical Physics

Année:

2001

Langue:

english

Fichier:

PDF, 369 KB

english, 2001

16

Helical polyacetylene heavily doped with iodine: Magnetotransport

Suh, D.-S., Kim, T. J., Aleshin, A. N., Park, Y. W., Piao, G., Akagi, K., Shirakawa, H., Qualls, J. S., Han, S. Y., Brooks, J. S.

Journal:

The Journal of Chemical Physics

Année:

2001

Langue:

english

Fichier:

PDF, 340 KB

english, 2001

17

Dispersion of the first hyperpolarizability of a strongly charge-transfer chromophore investigated by tunable wavelength hyper-Rayleigh scattering

Hsu, Chia-Chen, Liu, Sean, Wang, Chen Chi, Wang, C. H.

Journal:

The Journal of Chemical Physics

Année:

2001

Langue:

english

Fichier:

PDF, 315 KB

english, 2001

18

Microsolvation of the water cation in neon: Infrared spectra and potential energy surface of the H[sub 2]O[sup +]–Ne open-shell ionic complex

Dopfer, Otto, Roth, Doris, Maier, John P.

Journal:

The Journal of Chemical Physics

Année:

2001

Langue:

english

Fichier:

PDF, 431 KB

english, 2001

19

Alkali metal cation-ligand affinities: Basis set superposition correction for the Gaussian protocols

Siu, F. M., Ma, N. L., Tsang, C. W.

Journal:

The Journal of Chemical Physics

Année:

2001

Langue:

english

Fichier:

PDF, 315 KB

english, 2001

20

The stretching vibrational overtone spectra of PH[sub 3]: Local mode vibrational analysis, dipole moment surfaces from density functional theory and band intensities

He, Sheng-Gui, Zheng, Jing-Jing, Hu, Shui-Ming, Lin, Hai, Ding, Yun, Wang, Xiang-Huai, Zhu, Qing-Shi

Journal:

The Journal of Chemical Physics

Année:

2001

Langue:

english

Fichier:

PDF, 357 KB

english, 2001

21

Gauge invariant coupled cluster response theory using optimized nonorthogonal orbitals

Pedersen, Thomas Bondo, Fernández, Berta, Koch, Henrik

Journal:

The Journal of Chemical Physics

Année:

2001

Langue:

english

Fichier:

PDF, 355 KB

english, 2001

22

Application of artificial neural networks and genetic algorithms to modeling molecular electronic spectra in solution

Lilichenko, Mark, Kelley, Anne Myers

Journal:

The Journal of Chemical Physics

Année:

2001

Langue:

english

Fichier:

PDF, 349 KB

english, 2001

23

An ab initio direct-trajectory study of the kinetic isotope effect on the bifurcating reaction

Taketsugu, Tetsuya, Kumeda, Yuko

Journal:

The Journal of Chemical Physics

Année:

2001

Langue:

english

Fichier:

PDF, 489 KB

english, 2001

24

Phase envelopes for variable width square well chain fluids

Cui, Jingyu, Elliott, J. Richard

Journal:

The Journal of Chemical Physics

Année:

2001

Langue:

english

Fichier:

PDF, 328 KB

english, 2001

25

The α-relaxation process in simple glass forming liquid m-toluidine. I. The temperature dependence of the dielectric response

Cutroni, Maria, Mandanici, Andrea, Spanoudaki, Anna, Pelster, Rolf

Journal:

The Journal of Chemical Physics

Année:

2001

Langue:

english

Fichier:

PDF, 344 KB

english, 2001

26

Semiclassical molecular dynamics computation of spontaneous light emission in the condensed phase: Resonance Raman spectra

Ovchinnikov, M., Apkarian, V. A., Voth, Gregory A.

Journal:

The Journal of Chemical Physics

Année:

2001

Langue:

english

Fichier:

PDF, 508 KB

english, 2001

27

Demixing and the force between parallel plates immersed in binary liquid mixtures

Greberg, H., Patey, G. N.

Journal:

The Journal of Chemical Physics

Année:

2001

Langue:

english

Fichier:

PDF, 328 KB

english, 2001

28

The structure and the thermochemical properties of the H[sub 3][sup +](H[sub 2])[sub n] clusters (n=8–12)

Barbatti, M., Jalbert, Ginette, Nascimento, M. A. C.

Journal:

The Journal of Chemical Physics

Année:

2001

Langue:

english

Fichier:

PDF, 573 KB

english, 2001

29

The α-relaxation process in simple glass forming liquid m-toluidine. II. The temperature dependence of the mechanical response

Cutroni, Maria, Mandanici, Andrea

Journal:

The Journal of Chemical Physics

Année:

2001

Langue:

english

Fichier:

PDF, 328 KB

english, 2001

30

Quantum state distributions of HCl from the ultraviolet photodissociation of HCl dimer

Picconatto, Carl A., Ni, Hong, Srivastava, Abneesh, Valentini, James J.

Journal:

The Journal of Chemical Physics

Année:

2001

Langue:

english

Fichier:

PDF, 327 KB

english, 2001

31

Optical properties of atomic boron in rare gas matrices: An ultraviolet-absorption/laser induced fluorescence study with ab initio and diatomics-in-molecules molecular dynamics analysis

Kiljunen, Toni, Eloranta, Jussi, Ahokas, Jussi, Kunttu, Henrik

Journal:

The Journal of Chemical Physics

Année:

2001

Langue:

english

Fichier:

PDF, 377 KB

english, 2001

32

Magnetic properties of atomic boron in rare gas matrices: An electron paramagnetic resonance study with ab initio and diatomics-in-molecules molecular dynamics analysis

Kiljunen, Toni, Eloranta, Jussi, Ahokas, Jussi, Kunttu, Henrik

Journal:

The Journal of Chemical Physics

Année:

2001

Langue:

english

Fichier:

PDF, 428 KB

english, 2001

33

Hierarchy of events in the folding of model proteins

Broglia, R. A, Tiana, G.

Journal:

The Journal of Chemical Physics

Année:

2001

Langue:

english

Fichier:

PDF, 510 KB

english, 2001

34

Dissociation dynamics of I[sub 2](B)–Ar: Rotational population distributions of I[sub 2](B,v) fragments from the T-shaped and linear complexes

Burroughs, Amy, Heaven, Michael C.

Journal:

The Journal of Chemical Physics

Année:

2001

Langue:

english

Fichier:

PDF, 345 KB

english, 2001

35

Far-wing scattering studies on the reaction Li[sup ∗](2p,3p)+H[sub 2]→LiH(v[sup ʺ]=1,2,J[sup ʺ])+H

Bililign, Solomon, Hattaway, Brian C., Robinson, Tito L., Jeung, Gwang-Hi

Journal:

The Journal of Chemical Physics

Année:

2001

Langue:

english

Fichier:

PDF, 339 KB

english, 2001

36

The equilibrium theory for Lennard-Jones dimer fluids

Lin, C.-T., Stell, G.

Journal:

The Journal of Chemical Physics

Année:

2001

Langue:

english

Fichier:

PDF, 284 KB

english, 2001

37

Dynamics of DNA in entangled polymer solutions: An anisotropic friction model

Noguchi, Hiroshi, Takasu, Masako

Journal:

The Journal of Chemical Physics

Année:

2001

Langue:

english

Fichier:

PDF, 333 KB

english, 2001