Volume 113; Issue 14

The Journal of Chemical Physics

Volume 113; Issue 14

1

Structure and dynamics at the aluminum solid–liquid interface: An ab initio simulation

Jesson, Ben J., Madden, Paul A.

Journal:

The Journal of Chemical Physics

Année:

2000

Langue:

english

Fichier:

PDF, 1.30 MB

english, 2000

2

A density functional theory study of vibrational coupling between ribose and base rings of nucleic acids with ribosyl guanosine as a model system

Pelmenschikov, Alexander, Hovorun, Dmytro M., Shishkin, Oleg V., Leszczynski, Jerzy

Journal:

The Journal of Chemical Physics

Année:

2000

Langue:

english

Fichier:

PDF, 287 KB

english, 2000

3

Retrieving interaction potentials from the topology of the electron density distribution: The case of hydrogen bonds

Espinosa, E., Molins, E.

Journal:

The Journal of Chemical Physics

Année:

2000

Langue:

english

Fichier:

PDF, 347 KB

english, 2000

4

Molecular dynamics investigation of thickness effect on liquid films

Weng, Jian-Gang, Park, Seungho, Lukes, Jennifer R., Tien, Chang-Lin

Journal:

The Journal of Chemical Physics

Année:

2000

Langue:

english

Fichier:

PDF, 788 KB

english, 2000

5

Theoretical studies of the X̃ [sup 2]Π and Ã [sup 2]Σ[sup +] states of the He⋅OH and Ne⋅OH complexes

Lee, Hee-Seung, McCoy, Anne B., Toczyłowski, Rafał R., Cybulski, Sławomir M.

Journal:

The Journal of Chemical Physics

Année:

2000

Langue:

english

Fichier:

PDF, 685 KB

english, 2000

6

Absolute measurement of the optical polarizability of C[sub 60]

Ballard, A., Bonin, K., Louderback, J.

Journal:

The Journal of Chemical Physics

Année:

2000

Langue:

english

Fichier:

PDF, 345 KB

english, 2000

7

The reaction of BF[sub 3] with H[sub 2]O: Infrared spectrum of BF[sub 2]OH trapped in solid neon

Jacox, Marilyn E., Irikura, Karl K., Thompson, Warren E.

Journal:

The Journal of Chemical Physics

Année:

2000

Langue:

english

Fichier:

PDF, 456 KB

english, 2000

8

The role of micro- and nanomorphology of rough silver surfaces of different nature in surface enhanced Raman scattering effect: A combined study of scanning force microscopy and low-frequency Raman modes

Pignataro, Bruno, De Bonis, Angela, Compagnini, Giuseppe, Sassi, Paola, Cataliotti, Rosario Sergio

Journal:

The Journal of Chemical Physics

Année:

2000

Langue:

english

Fichier:

PDF, 739 KB

english, 2000

9

Shift of the absorption spectrum of organic dyes due to saturation

Marcano O., A., Melikechi, N., Verde, G.

Journal:

The Journal of Chemical Physics

Année:

2000

Langue:

english

Fichier:

PDF, 367 KB

english, 2000

10

Salt-induced volume phase transition of poly(N-isopropylacrylamide) gel

Annaka, Masahiko, Motokawa, Keiko, Sasaki, Shigeo, Nakahira, Takayuki, Kawasaki, Hideya, Maeda, Hiroshi, Amo, Yuko, Tominaga, Yasunori

Journal:

The Journal of Chemical Physics

Année:

2000

Langue:

english

Fichier:

PDF, 384 KB

english, 2000

11

Ab initio determination of the melting point of aluminum by thermodynamic integration

Jesson, Ben J., Madden, Paul A.

Journal:

The Journal of Chemical Physics

Année:

2000

Langue:

english

Fichier:

PDF, 407 KB

english, 2000

12

An ab initio direct-trajectory study of the photodissociation of ClOOCl

Kaledin, Alexey L., Morokuma, Keiji

Journal:

The Journal of Chemical Physics

Année:

2000

Langue:

english

Fichier:

PDF, 459 KB

english, 2000

13

Discotic amphiphiles

Henderson, J. R.

Journal:

The Journal of Chemical Physics

Année:

2000

Langue:

english

Fichier:

PDF, 298 KB

english, 2000

14

Quantum mechanical/quantum mechanical methods. I. A divide and conquer strategy for solving the Schrödinger equation for large molecular systems using a composite density functional–semiempirical Hamiltonian

Gogonea, Valentin, Westerhoff, Lance M., Merz, Kenneth M.

Journal:

The Journal of Chemical Physics

Année:

2000

Langue:

english

Fichier:

PDF, 563 KB

english, 2000

15

Fourier transform infrared study of the pressure and laser induced polymerization of solid acetylene

Ceppatelli, Matteo, Santoro, Mario, Bini, Roberto, Schettino, Vincenzo

Journal:

The Journal of Chemical Physics

Année:

2000

Langue:

english

Fichier:

PDF, 365 KB

english, 2000

16

An investigation of adatom bonding at metals by the electron localization function

Bonini, N., Trioni, M. I., Brivio, G. P.

Journal:

The Journal of Chemical Physics

Année:

2000

Langue:

english

Fichier:

PDF, 471 KB

english, 2000

17

On the contrast between the Lee–Low–Pines and the generalized Fulton–Gouterman transformation

Rapp, Matthias, Wagner, Max

Journal:

The Journal of Chemical Physics

Année:

2000

Langue:

english

Fichier:

PDF, 357 KB

english, 2000

18

Density functional theory analysis of the local chemical bonds in the periodic tantalum dichalcogenides TaX[sub 2] (X=S, Se, Te)

Doublet, M.-L., Remy, S., Lemoigno, F.

Journal:

The Journal of Chemical Physics

Année:

2000

Langue:

english

Fichier:

PDF, 480 KB

english, 2000

19

Do thermotropic biaxial nematics exist? A Monte Carlo study of biaxial Gay–Berne particles

Berardi, R., Zannoni, C.

Journal:

The Journal of Chemical Physics

Année:

2000

Langue:

english

Fichier:

PDF, 1012 KB

english, 2000

20

C–H⋯O H-bonded complexes: How does basis set superposition error change their potential-energy surfaces?

Salvador, P., Simon, S., Duran, M., Dannenberg, J. J.

Journal:

The Journal of Chemical Physics

Année:

2000

Langue:

english

Fichier:

PDF, 313 KB

english, 2000

21

Effect of electrostatic interactions on the dynamics of semiflexible monodisperse DNA fragments

Liu, Hui, Gapinski, Jacek, Skibinska, Lidia, Patkowski, Adam, Pecora, R.

Journal:

The Journal of Chemical Physics

Année:

2000

Langue:

english

Fichier:

PDF, 349 KB

english, 2000

22

Critical behavior of lattice polymers studied by Monte Carlo simulations

Yan, Qiliang, de Pablo, Juan J.

Journal:

The Journal of Chemical Physics

Année:

2000

Langue:

english

Fichier:

PDF, 280 KB

english, 2000

23

Laser mass-resolved spectroscopy and theoretical study of methyl-p-aminobenzoate(H[sub 2]O)[sub n] (n=2,3,4) complexes

Fernández, José A., Longarte, Asier, Unamuno, Iñigo, Castaño, Fernando

Journal:

The Journal of Chemical Physics

Année:

2000

Langue:

english

Fichier:

PDF, 438 KB

english, 2000

24

Dynamics of capillary evaporation. II. Free energy barriers

Leung, Kevin, Luzar, Alenka

Journal:

The Journal of Chemical Physics

Année:

2000

Langue:

english

Fichier:

PDF, 360 KB

english, 2000

25

Parallel implementation of the CI-vector evaluation in full CI/CAS-SCF

Klene, Michael, Robb, Michael A., Frisch, Michael J., Celani, Paolo

Journal:

The Journal of Chemical Physics

Année:

2000

Langue:

english

Fichier:

PDF, 384 KB

english, 2000

26

A new method of calculation of Franck–Condon factors which includes allowance for anharmonicity and the Duschinsky effect: Simulation of the He I photoelectron spectrum of ClO[sub 2]

Mok, Daniel K. W., Lee, Edmond P. F., Chau, Foo-Tim, Wang, DeChao, Dyke, John M.

Journal:

The Journal of Chemical Physics

Année:

2000

Langue:

english

Fichier:

PDF, 400 KB

english, 2000

27

Potential energy curves and dipole transition moments to the ground state of the system Ar[sup ∗](3p[sup 5]4s, [sup 3]P, [sup 1]P)+Ne

Petsalakis, Ioannis D., Buenker, Robert J., Lieberman, Heinz-Peter, Alekseyev, Aleksey B., Devdariani, Alexander Z., Theodorakopoulos, Giannoula

Journal:

The Journal of Chemical Physics

Année:

2000

Langue:

english

Fichier:

PDF, 296 KB

english, 2000

28

Unrestricted Hartree–Fock band structure calculations for polymers: Application to a cross-talk system

Poulsen, Tina D., Mikkelsen, Kurt V., Fripiat, Joseph G., Champagne, Benoı̂t

Journal:

The Journal of Chemical Physics

Année:

2000

Langue:

english

Fichier:

PDF, 393 KB

english, 2000

29

Hydrodynamic approach to time-dependent density functional theory; Response properties of metal clusters

Banerjee, Arup, Harbola, Manoj K.

Journal:

The Journal of Chemical Physics

Année:

2000

Langue:

english

Fichier:

PDF, 350 KB

english, 2000

30

Excited vibrational states and potential energy function for OCS determined using generalized internal coordinates

Zúñiga, José, Bastida, Adolfo, Alacid, Mercedes, Requena, Alberto

Journal:

The Journal of Chemical Physics

Année:

2000

Langue:

english

Fichier:

PDF, 337 KB

english, 2000

31

A detailed study on the symmetry breaking and its effect on the potential surface of NO[sub 3]

Eisfeld, Wolfgang, Morokuma, Keiji

Journal:

The Journal of Chemical Physics

Année:

2000

Langue:

english

Fichier:

PDF, 359 KB

english, 2000

32

Phase equilibria in the polydisperse Zwanzig model of hard rods

Clarke, Nigel, Cuesta, José A., Sear, Richard, Sollich, Peter, Speranza, Alessandro

Journal:

The Journal of Chemical Physics

Année:

2000

Langue:

english

Fichier:

PDF, 484 KB

english, 2000

33

Transition from simple to complex behavior of single molecule line shapes in disordered condensed phase

Barkai, E., Silbey, R., Zumofen, G.

Journal:

The Journal of Chemical Physics

Année:

2000

Langue:

english

Fichier:

PDF, 460 KB

english, 2000

34

Renormalized CCSD(T) and CCSD(TQ) approaches: Dissociation of the N[sub 2] triple bond

Kowalski, Karol, Piecuch, Piotr

Journal:

The Journal of Chemical Physics

Année:

2000

Langue:

english

Fichier:

PDF, 359 KB

english, 2000

35

Rotational energy relaxation of individual rotational states in liquids

Jang, Joonkyung, Stratt, Richard M.

Journal:

The Journal of Chemical Physics

Année:

2000

Langue:

english

Fichier:

PDF, 449 KB

english, 2000

36

Determination of velocity distribution, angular distribution, and vector correlation of photofragments using sub-Doppler fluorescence-imaging method

Chang, Jia-lin, Chen, Kuo-mei, Lin, Wei-yu, Lee, Kuo-huei, Chen, Yit-Tsong

Journal:

The Journal of Chemical Physics

Année:

2000

Langue:

english

Fichier:

PDF, 502 KB

english, 2000

37

Ab initio investigation of the diaza-dicarbon CCNN molecule

Journal:

The Journal of Chemical Physics

Année:

2000

Langue:

english

Fichier:

PDF, 494 KB

english, 2000

38

The frequency-dependent depolarization ratio of the low-frequency Raman scattering of two inorganic systems in their glassy, supercooled, and molten states

Yannopoulos, S. N.

Journal:

The Journal of Chemical Physics

Année:

2000

Langue:

english

Fichier:

PDF, 417 KB

english, 2000

39

Dynamics of capillary evaporation. I. Effect of morphology of hydrophobic surfaces

Luzar, Alenka, Leung, Kevin

Journal:

The Journal of Chemical Physics

Année:

2000

Langue:

english

Fichier:

PDF, 371 KB

english, 2000

40

Rotational effects in the H[sub 2]+OH→H+H[sub 2]O reaction rate: Full-dimensional close-coupling results

Manthe, Uwe, Matzkies, Frank

Journal:

The Journal of Chemical Physics

Année:

2000

Langue:

english

Fichier:

PDF, 323 KB

english, 2000

41

Linear scaling algorithm for the coordinate transformation problem of molecular geometry optimization

Németh, Károly, Coulaud, Olivier, Monard, Gérald, Ángyán, János G.

Journal:

The Journal of Chemical Physics

Année:

2000

Langue:

english

Fichier:

PDF, 306 KB

english, 2000

42

The theory of chemically induced dynamic electron polarization for radical pair recombination in low dimensional space

Shushin, A. I., Batchelor, S. N.

Journal:

The Journal of Chemical Physics

Année:

2000

Langue:

english

Fichier:

PDF, 307 KB

english, 2000

43

Experimental and theoretical study of line mixing in methane spectra. IV. Influence of the temperature and of the band

Pieroni, D., Nguyen-Van-Thanh,, Brodbeck, C., Hartmann, J.-M., Gabard, T., Champion, J.-P., Bermejo, D., Domenech, J.-L., Claveau, C., Valentin, A.

Journal:

The Journal of Chemical Physics

Année:

2000

Langue:

english

Fichier:

PDF, 374 KB

english, 2000

44

Inelastic light scattering in B2O3 glasses with different thermal histories

Surovtsev, N. V., Wiedersich, J., Batalov, A. E., Novikov, V. N., Ramos, M. A., Rössler, E.

Journal:

The Journal of Chemical Physics

Année:

2000

Langue:

english

Fichier:

PDF, 425 KB

english, 2000

45

Oscillatory pump–probe signals from delocalized wave packets

Ermoshin, V. A., Engel, V., Meier, C.

Journal:

The Journal of Chemical Physics

Année:

2000

Langue:

english

Fichier:

PDF, 561 KB

english, 2000

46

Structure and stability of the N-hydroxyurea dimer: Post-Hartree–Fock quantum mechanical study

Jabalameli, Ali, Venkatraman, Ramaiyer, Nowek, Andrzej, Sullivan, Richard H.

Journal:

The Journal of Chemical Physics

Année:

2000

Langue:

english

Fichier:

PDF, 728 KB

english, 2000

47

Diffusion coefficient for disordered systems with coupled coherent and incoherent transport in one dimension

Pfluegl, Wolfgang, Palenberg, Markus A., Silbey, Robert J.

Journal:

The Journal of Chemical Physics

Année:

2000

Langue:

english

Fichier:

PDF, 406 KB

english, 2000

48

Erratum: “Two-parameter stochastic resonance in the absence of external signal for the photosensitive Belousov-Zhabotinsky reaction” [J. Chem. Phys. 111 , 9720 (1999)]

Zhong, Shi, Jiang, Yongjun, Xin, Houwen

Journal:

The Journal of Chemical Physics

Année:

2000

Langue:

english

Fichier:

PDF, 229 KB

english, 2000