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Volume 112; Issue 19

The Journal of Chemical Physics

Volume 112; Issue 19

1

Density functional calculations of nuclear quadrupole coupling constants in the zero-order regular approximation for relativistic effects

van Lenthe, Erik, Jan Baerends, Evert

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 392 KB

english, 2000

2

Systematic molecular dynamics studies of liquid N,N-dimethylformamide using optimized rigid force fields: Investigation of the thermodynamic, structural, transport and dynamic properties

Chalaris, Michalis, Samios, Jannis

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 513 KB

english, 2000

3

Accurate ab initio near-equilibrium potential energy and dipole moment functions of the ground electronic state of ozone

Xie, Daiqian, Guo, Hua, Peterson, Kirk A.

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 400 KB

english, 2000

4

The electronic spectrum of germanium methylidyne (GeCH), the prototypical organogermanium compound

Smith, Tony C., Li, Haiyang, Clouthier, Dennis J., Kingston, Christopher T., Merer, Anthony J.

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 427 KB

english, 2000

5

Diffusion-influenced controlled reaction in an inhomogeneous medium: Small concentration of reagents

Buján-Nuñez, M. C., Miguel-Fernández, A., López-Quintela, M. A.

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 483 KB

english, 2000

6

Elastic properties of surfactant monolayers at liquid–liquid interfaces: A molecular dynamics study

Laradji, Mohamed, Mouritsen, Ole G.

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 628 KB

english, 2000

7

Laser ablation at solid–liquid interfaces: An approach from optical emission spectra

Sakka, Tetsuo, Iwanaga, Shuji, Ogata, Yukio H., Matsunawa, Akira, Takemoto, Tadashi

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 437 KB

english, 2000

8

Multiple lines of conical intersections and nondegenerate ground state in T⊗t[sub 2] Jahn–Teller systems

Koizumi, Hiroyasu, Bersuker, Isaac B., Boggs, James E., Polinger, Victor Z.

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 511 KB

english, 2000

9

Time-resolved dissociative intense-laser field ionization for probing dynamics: Femtosecond photochemical ring opening of 1,3-cyclohexadiene

Fuß, W., Schmid, W. E., Trushin, S. A.

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 515 KB

english, 2000

10

A method for molecular dynamics simulation of confined fluids

Wang, Jee-Ching, Fichthorn, Kristen A.

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 461 KB

english, 2000

11

Mass transport of phosphoric acid in water: A [sup 1]H and [sup 31]P pulsed gradient spin-echo nuclear magnetic resonance study

Chung, S. H., Bajue, S., Greenbaum, S. G.

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 240 KB

english, 2000

12

The electronic structures and properties of Alq[sub 3] and NPB molecules in organic light emitting devices: Decompositions of density of states

Zhang, R. Q., Lee, C. S., Lee, S. T.

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 458 KB

english, 2000

13

Three-dimensional measurements of the nuclear magnetic resonance chemical shift and a new analytic data transform for the shift anisotropy

de Swiet, Thomas M.

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 362 KB

english, 2000

14

Fractional power dependence of the mean lifetime of a first order reaction on the time scale of environment relaxation in the slow diffusion limit

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 388 KB

english, 2000

15

Electric-field-dependent empirical potentials for molecules and crystals: A first application to flexible water molecule adsorbed in zeolites

Cicu, P., Demontis, P., Spanu, S., Suffritti, G. B., Tilocca, A.

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 497 KB

english, 2000

16

Low-lying excited states of HOOOCl and HOOOBr

Peterson, Kirk A., Francisco, Joseph S.

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 270 KB

english, 2000

17

On the problem of rotational-state-dependent molecule–surface interaction: Relaxation, accommodation and trapping at low J

Pankov, A. Yu., Krylov, S. Yu., van Duijn, E. J., Hermans, L. J. F.

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 327 KB

english, 2000

18

Effects of density on the local dynamics and conformational statistics of polyethylene: A molecular dynamics study

Karatasos, K., Adolf, D. B., Hotston, S.

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 501 KB

english, 2000

19

The formation of subsurface oxygen on Pt{110} (1×2) from molecular-beam-generated O[sub 2] [sup 1]Δ[sub g]

Walker, A. V., Klötzer, B., King, D. A.

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 337 KB

english, 2000

20

Synchronous helical pulse sequences in magic-angle spinning nuclear magnetic resonance: Double quantum recoupling of multiple-spin systems

Brinkmann, Andreas, Edén, Mattias, Levitt, Malcolm H.

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 692 KB

english, 2000

21

On the diffusion-influenced reversible trapping problem in one dimension

Kim, Hyojoon, Joe Shin, Kook

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 302 KB

english, 2000

22

The generalized Kramers theory for nonequilibrium open one-dimensional systems

Banik, Suman Kumar, Chaudhuri, Jyotipratim Ray, Ray, Deb Shankar

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 325 KB

english, 2000

23

Some peculiarities of proton transport in quasi-one-dimensional hydrogen-bonded chains

Pavlenko, Natalie I.

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 354 KB

english, 2000

24

Polyelectrolyte adsorption on heterogeneously charged surfaces

Ellis, M., Kong, C. Y., Muthukumar, M.

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 761 KB

english, 2000

25

Chain dynamics in steady shear flow

Dua, Arti, Cherayil, Binny J.

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 347 KB

english, 2000

26

Photophysical properties of hexa-functionalized C[sub 60] derivatives: Spectroscopic and quantum-chemical investigations

Coheur, P.-F., Cornil, J., dos Santos, D. A., Birkett, P. R., Liévin, J., Brédas, J. L., Walton, D. R. M., Taylor, R., Kroto, H. W., Colin, R.

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 572 KB

english, 2000

27

Line strengths, self-broadening, and line mixing in the 20[sup 0]0←01[sup 1]0 (Σ←Π)Q branch of carbon dioxide

Predoi-Cross, Adriana, Luo, Caiyan, Berman, R., Drummond, J. R., May, A. D.

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 399 KB

english, 2000

28

Influence of extended interactions on the surface dynamics in the catalytic CO oxidation on Pt single crystal substrate

Chávez, Francisco, Vicente, Luis, Perera, Aurélien, Moreau, Michel

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 1.23 MB

english, 2000

29

Study of the dissociation of neutral intermediates using charge inversion mass spectrometry

Hayakawa, Shigeo, Harada, Kengo, Arakawa, Kazuo, Morishita, Norio

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 284 KB

english, 2000

30

Accurate wave packet propagation for large molecular systems: The multiconfiguration time-dependent Hartree (MCTDH) method with selected configurations

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 324 KB

english, 2000

31

On the importance of an accurate representation of the initial state of the system in classical dynamics simulations

Garcı́a-Vela, A.

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 374 KB

english, 2000

32

The melting temperature of proton-disordered hexagonal ice: A computer simulation of 4-site transferable intermolecular potential model of water

Gao, G. T., Zeng, X. C., Tanaka, Hideki

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 292 KB

english, 2000

33

Manipulating and enhancing chemical reactions in helium droplets

Lugovoj, Evgeni, Toennies, J. Peter, Vilesov, Andrey

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 311 KB

english, 2000

34

Ammonia adsorption by hydrogen bond on ice and its solvation

Ogasawara, Hirohito, Horimoto, Noriko, Kawai, Maki

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 370 KB

english, 2000

35

Ground and excited Hubbard states for buckminsterfullerene with uniform and alternating bond strengths

Flocke, N., Schmalz, T. G., Klein, D. J.

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 328 KB

english, 2000

36

Colloidal aggregation under steric interactions: Simulation and experiments

Romero-Cano, M. S., Puertas, A. M., de las Nieves, F. J.

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 313 KB

english, 2000

37

An estimate for the Gibbs energy of amorphous solid waters and differences between the low-density amorph and glassy water

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 328 KB

english, 2000

38

Orientational relaxation of liquid water molecules as an activated process

Nienhuys, Han-Kwang, van Santen, Rutger A., Bakker, Huib J.

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 434 KB

english, 2000

39

High-pressure phases of solid nitrogen by Raman and infrared spectroscopy

Bini, Roberto, Ulivi, Lorenzo, Kreutz, Jörg, Jodl, Hans J.

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 410 KB

english, 2000

40

Linear dynamic Kerr effect response of polar molecules in coupled ac and dc bias fields: Account of inertial effects via the J-diffusion model

Déjardin, P. M.

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 351 KB

english, 2000

41

Direct kinetic measurements on reactions of atomic carbon, C([sup 3]P), with O[sub 2] and NO at temperatures down to 15 K

Chastaing, Delphine, Le Picard, Sébastien D., Sims, Ian R.

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 295 KB

english, 2000

42

Component segmental mobilities in an athermal polymer blend: Quasielastic incoherent neutron scattering versus simulation

Doxastakis, M., Kitsiou, M., Fytas, G., Theodorou, D. N., Hadjichristidis, N., Meier, G., Frick, B.

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 365 KB

english, 2000

43

Spectroscopy of Mg atoms solvated in helium nanodroplets

Reho, J., Merker, U., Radcliff, M. R., Lehmann, K. K., Scoles, G.

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 512 KB

english, 2000

44

Stereodynamics of the reactions of O([sup 3]P) with saturated hydrocarbons: The dependences on the collision energy and the structural features of hydrocarbons

Tsurumaki, Hiroshi, Fujimura, Yo, Kajimoto, Okitsugu

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 455 KB

english, 2000

45

Gas phase study of silicon–C[sub 60] complexes: Surface coating and polymerization

Pellarin, M., Ray, C., Lermé, J., Vialle, J. L., Broyer, M., Mélinon, P.

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 494 KB

english, 2000

46

Slow modes in local polymer dynamics

Karatasos, K., Adolf, D. B.

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 332 KB

english, 2000

47

Photoinduced nucleation: A novel tool for detecting molecules in air at ultra-low concentrations

Katz, Joseph L., Lihavainen, Heikki, Rudek, Markus M., Salter, Brian C.

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 279 KB

english, 2000

48

Vibrational spectroscopy of phosphaethyne (HCP). I. Potential energy surface, variational calculations, and comparison with experimental data

Beck, C., Schinke, R., Koput, J.

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 485 KB

english, 2000

49

Testing the identifiability of a model for reversible intermolecular two-state excited-state processes

Boens, Noël, Szubiakowski, Jacek, Novikov, Eugene, Ameloot, Marcel

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 325 KB

english, 2000

50

Translational diffusion of fluorescent probes on a sphere: Monte Carlo simulations, theory, and fluorescence anisotropy experiment

Krishna, M. M. G., Das, Ranjan, Periasamy, N., Nityananda, Rajaram

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 437 KB

english, 2000

51

Localization of random copolymers at an interface

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 417 KB

english, 2000

52

Vibrational overtone dephasing in liquids under the influence of non-Gaussian noise

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 281 KB

english, 2000

53

A remarkable heavy atom isotope effect in the dissociative chemisorption of nitrogen on Ru(001)

Romm, L., Citri, O., Kosloff, R., Asscher, M.

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 287 KB

english, 2000

54

Deuteron spectroscopy and deuteron field-cycling nuclear magnetic resonance relaxometry of the hydration water of lipid bilayers: The corrugated-sheet model for interface molecular dynamics in the ripple phase

Seitter, R.-O., Link (Zavada), T., Kimmich, R., Kobelkov, A., Wolfangel, P., Müller, K.

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 336 KB

english, 2000

55

Diffusion of reactive species tuned by modulated external fields: Application to high performance chromatography

Jullien, L., Lemarchand, A., Lemarchand, H.

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 361 KB

english, 2000

56

Dynamics of I[sup ∗]([sup 2]P[sub 1/2]) production from fluorinated alkyl iodides at 266, 280, and ∼305 nm

Kavita, K., Das, Puspendu K.

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 317 KB

english, 2000

57

Mechanism and rate constant of the reaction of atomic hydrogen with propyne

Wang, Baoshan, Hou, Hua, Gu, Yueshu

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 346 KB

english, 2000

58

Quantized dynamical bottlenecks and transition state control of the reaction of D with H[sub 2]: Effect of varying the total angular momentum

Chatfield, David C., Mielke, Steven L., Allison, Thomas C., Truhlar, Donald G.

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 582 KB

english, 2000

59

On the independence of nonadiabatic coupling elements on the choice of origin of the coordinate system

Buenker, Robert J., Li, Yan

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 275 KB

english, 2000

60

Ionic-to-metallic layer transition in Cs adsorption on Si(111)-(7×7): Charge-state selective detection of the adsorbates by Cs[sup +] reactive ion scattering

Han, Seung-Jin, Park, Seong Chan, Lee, Jong-Gyu, Kang, Heon

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 363 KB

english, 2000

61

Semiclassical approximations to real-time quantum-mechanical effects in correlation functions of complex molecular systems

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 382 KB

english, 2000

62

Comment on “The near infrared, visible, and near ultraviolet overtone spectrum of water” [J. Chem. Phys. 111 , 2444 (1999)]

Campargue, A., Bertseva, E., Naumenko, O.

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 252 KB

english, 2000

63

Response to “Comment on ‘The near infrared, visible, and near ultraviolet overtone spectrum of water’ ” [J. Chem. Phys. 112 , 8730 (2000)]

Bernath, Peter F.

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 230 KB

english, 2000