Volume 120; Issue 7

The Journal of Chemical Physics

Volume 120; Issue 7

1

Effect of exchangeable cation on the swelling property of 2:1 dioctahedral smectite—A periodic first principle study

Chatterjee, Abhijit, Ebina, Takeo, Onodera, Yoshio, Mizukami, Fujio

Journal:

The Journal of Chemical Physics

Année:

2004

Langue:

english

Fichier:

PDF, 726 KB

english, 2004

2

Ab initio study on the spectroscopy of CuCl[sub 2]. I. Benchmark calculations on the X [sup 2]Π[sub g]–[sup 2]Σ[sub g][sup +] transition

Ramı́rez-Solı́s, A., Daudey, J. P.

Journal:

The Journal of Chemical Physics

Année:

2004

Langue:

english

Fichier:

PDF, 328 KB

english, 2004

3

Vibrational zero-point energies and thermodynamic functions beyond the harmonic approximation

Barone, Vincenzo

Journal:

The Journal of Chemical Physics

Année:

2004

Langue:

english

Fichier:

PDF, 355 KB

english, 2004

4

Solid–liquid phase coexistence of the Lennard-Jones system through phase-switch Monte Carlo simulation

Errington, Jeffrey R.

Journal:

The Journal of Chemical Physics

Année:

2004

Langue:

english

Fichier:

PDF, 515 KB

english, 2004

5

Electron–intramolecular–vibration interactions in positively charged phenanthrene-edge-type hydrocarbons

Kato, Takashi, Yamabe, Tokio

Journal:

The Journal of Chemical Physics

Année:

2004

Langue:

english

Fichier:

PDF, 581 KB

english, 2004

6

Fluorescence intensities of chromophores in front of a thin metal film

Vasilev, Krasimir, Knoll, Wolfgang, Kreiter, Maximilian

Journal:

The Journal of Chemical Physics

Année:

2004

Langue:

english

Fichier:

PDF, 469 KB

english, 2004

7

Spin and charge distribution in iron porphyrin models: A coupled cluster and density-functional study

Johansson, Mikael P., Sundholm, Dage

Journal:

The Journal of Chemical Physics

Année:

2004

Langue:

english

Fichier:

PDF, 473 KB

english, 2004

8

On the use of Bennett’s acceptance ratio method in multi-canonical-type simulations

Fenwick, Michael K., Escobedo, Fernando A.

Journal:

The Journal of Chemical Physics

Année:

2004

Langue:

english

Fichier:

PDF, 402 KB

english, 2004

9

Calculation of electrostatic and polarization energies from electron densities

Ma, Yuguang, Politzer, Peter

Journal:

The Journal of Chemical Physics

Année:

2004

Langue:

english

Fichier:

PDF, 230 KB

english, 2004

10

Time-resolved spectroscopic behavior of Fe[sub 2]O[sub 3] and ZnFe[sub 2]O[sub 4] nanocrystals

Fu, Limin, Wu, Zhenyu, Ai, Xicheng, Zhang, Jianping, Nie, Yuxin, Xie, Sishen, Yang, Guozhen, Zou, Bingsuo

Journal:

The Journal of Chemical Physics

Année:

2004

Langue:

english

Fichier:

PDF, 654 KB

english, 2004

11

van der Waals interactions across stratified media

Podgornik, R., Parsegian, V. A.

Journal:

The Journal of Chemical Physics

Année:

2004

Langue:

english

Fichier:

PDF, 405 KB

english, 2004

12

Path integral calculation of thermal rate constants within the quantum instanton approximation: Application to the H+CH[sub 4]→H[sub 2]+CH[sub 3] hydrogen abstraction reaction in full Cartesian space

Zhao, Yi, Yamamoto, Takeshi, Miller, William H.

Journal:

The Journal of Chemical Physics

Année:

2004

Langue:

english

Fichier:

PDF, 247 KB

english, 2004

13

Disagreement between theory and experiment in the simplest chemical reaction: Collision energy dependent rotational distributions for H+D[sub 2]→HD(ν[sup ʹ]=3,j[sup ʹ])+D

Pomerantz, Andrew E., Ausfelder, Florian, Zare, Richard N., Althorpe, Stuart C., Aoiz, F. J., Bañares, Luis, Castillo, Jesus F.

Journal:

The Journal of Chemical Physics

Année:

2004

Langue:

english

Fichier:

PDF, 530 KB

english, 2004

14

The structure of the second-order reduced density matrix in density matrix functional theory and its construction from formal criteria

Kollmar, Christian, Heß, Bernd A.

Journal:

The Journal of Chemical Physics

Année:

2004

Langue:

english

Fichier:

PDF, 417 KB

english, 2004

15

Pressure-induced formation of diblock copolymer “micelles” in supercritical fluids. A combined study by small angle scattering experiments and mean-field theory. II. Kinetics of the unimer–aggregate transition

Raudino, A., Lo Celso, F., Triolo, A., Triolo, R.

Journal:

The Journal of Chemical Physics

Année:

2004

Langue:

english

Fichier:

PDF, 735 KB

english, 2004

16

Fourier transform millimeter-wave spectroscopy of the ethyl radical in the electronic ground state

Kim, Eunsook, Yamamoto, Satoshi

Journal:

The Journal of Chemical Physics

Année:

2004

Langue:

english

Fichier:

PDF, 306 KB

english, 2004

17

On the dynamics of coupled Bohmian and phase-space variables: A new hybrid quantum-classical approach

Burghardt, Irene, Parlant, Gérard

Journal:

The Journal of Chemical Physics

Année:

2004

Langue:

english

Fichier:

PDF, 305 KB

english, 2004

18

A molecular dynamics study of the dielectric properties of aqueous solutions of alanine and alanine dipeptide

Boresch, Stefan, Willensdorfer, Martin, Steinhauser, Othmar

Journal:

The Journal of Chemical Physics

Année:

2004

Langue:

english

Fichier:

PDF, 421 KB

english, 2004

19

On the efficient path integral evaluation of thermal rate constants within the quantum instanton approximation

Yamamoto, Takeshi, Miller, William H.

Journal:

The Journal of Chemical Physics

Année:

2004

Langue:

english

Fichier:

PDF, 494 KB

english, 2004

20

Formation of HArF in solid Ar revisited: Are mobile vacancies involved in the matrix-site conversion at 30 K?

Khriachtchev, Leonid, Lignell, Antti, Räsänen, Markku

Journal:

The Journal of Chemical Physics

Année:

2004

Langue:

english

Fichier:

PDF, 300 KB

english, 2004

21

[sup 19]F–[sup 19]F spin–spin coupling constant surfaces for (HF)[sub 2] clusters: The orientation and distance dependence of the sign and magnitude of J[sub F–F]

Del Bene, Janet E., Elguero, José, Alkorta, Ibon, Yáñez, Manuel, Mó, Otilia

Journal:

The Journal of Chemical Physics

Année:

2004

Langue:

english

Fichier:

PDF, 352 KB

english, 2004

22

Intersections of potential energy surfaces of short-lived states: The complex analogue of conical intersections

Feuerbacher, Sven, Sommerfeld, Thomas, Cederbaum, Lorenz S.

Journal:

The Journal of Chemical Physics

Année:

2004

Langue:

english

Fichier:

PDF, 728 KB

english, 2004

23

Monte Carlo simulations of flexible polyanions complexing with whey proteins at their isoelectric point

Journal:

The Journal of Chemical Physics

Année:

2004

Langue:

english

Fichier:

PDF, 553 KB

english, 2004

24

Nonlinear rheological behavior associated with structural transitions in block copolymer solutions via nonequilibrium molecular dynamics

Rychkov, Igor, Yoshikawa, Kenichi

Journal:

The Journal of Chemical Physics

Année:

2004

Langue:

english

Fichier:

PDF, 329 KB

english, 2004

25

Ab initio study of the alternating current impedance of a molecular junction

Baer, Roi, Seideman, Tamar, Ilani, Shahal, Neuhauser, Daniel

Journal:

The Journal of Chemical Physics

Année:

2004

Langue:

english

Fichier:

PDF, 1.33 MB

english, 2004

26

Correlations in simulated model bilayers

Journal:

The Journal of Chemical Physics

Année:

2004

Langue:

english

Fichier:

PDF, 434 KB

english, 2004

27

Cooperative radiative and nonradiative effects in K[sub 2]NaScF[sub 6] codoped with V[sup 3+] and Er[sup 3+]

Reinhard, Christine, Krämer, Karl, Biner, Daniel A., Güdel, Hans U.

Journal:

The Journal of Chemical Physics

Année:

2004

Langue:

english

Fichier:

PDF, 443 KB

english, 2004

28

Quantum Monte Carlo for electronic excitations of free-base porphyrin

Aspuru-Guzik, Alán, El Akramine, Ouafae, Grossman, Jeffrey C., Lester, William A.

Journal:

The Journal of Chemical Physics

Année:

2004

Langue:

english

Fichier:

PDF, 257 KB

english, 2004

29

Melting behavior of one-dimensional zirconium nanowire

Hui, Li, Wang, B. L., Wang, J. L., Wang, G. H.

Journal:

The Journal of Chemical Physics

Année:

2004

Langue:

english

Fichier:

PDF, 455 KB

english, 2004

30

A continuum, O(N) Monte Carlo algorithm for charged particles

Rottler, Jörg, Maggs, A. C.

Journal:

The Journal of Chemical Physics

Année:

2004

Langue:

english

Fichier:

PDF, 417 KB

english, 2004

31

Third-order Douglas–Kroll relativistic coupled-cluster theory through connected single, double, triple, and quadruple substitutions: Applications to diatomic and triatomic hydrides

Hirata, So, Yanai, Takeshi, de Jong, Wibe A., Nakajima, Takahito, Hirao, Kimihiko

Journal:

The Journal of Chemical Physics

Année:

2004

Langue:

english

Fichier:

PDF, 384 KB

english, 2004

32

Pressure-induced formation of diblock copolymer “micelles” in supercritical fluids. A combined study by small angle scattering experiments and mean-field theory. I. The critical micellization density concept

Raudino, A., Lo Celso, F., Triolo, A., Triolo, R.

Journal:

The Journal of Chemical Physics

Année:

2004

Langue:

english

Fichier:

PDF, 783 KB

english, 2004

33

Four-color hole burning spectra of phenol/ammonia 1:3 and 1:4 clusters

Ishiuchi, Shun-ichi, Daigoku, Kota, Hashimoto, Kenro, Fujii, Masaaki

Journal:

The Journal of Chemical Physics

Année:

2004

Langue:

english

Fichier:

PDF, 685 KB

english, 2004

34

Monolayer/bilayer transition in Langmuir films of derivatized gold nanoparticles at the gas/water interface: An x-ray scattering study

Fukuto, Masafumi, Heilmann, Ralf K., Pershan, Peter S., Badia, Antonella, Lennox, R. Bruce

Journal:

The Journal of Chemical Physics

Année:

2004

Langue:

english

Fichier:

PDF, 1.07 MB

english, 2004

35

Transient response of a Brownian particle with general damping

Chen, L. Y., Nash, Patrick L.

Journal:

The Journal of Chemical Physics

Année:

2004

Langue:

english

Fichier:

PDF, 329 KB

english, 2004

36

Collision energy dependence of the HD(ν[sup ʹ]=2) product rotational distribution of the H+D[sub 2] reaction in the range 1.30–1.89 eV

Ausfelder, Florian, Pomerantz, Andrew E., Zare, Richard N., Althorpe, Stuart C., Aoiz, F. J., Bañares, Luis, Castillo, Jesus F.

Journal:

The Journal of Chemical Physics

Année:

2004

Langue:

english

Fichier:

PDF, 704 KB

english, 2004

37

Slow manifold for a bimolecular association mechanism

Fraser, Simon J.

Journal:

The Journal of Chemical Physics

Année:

2004

Langue:

english

Fichier:

PDF, 406 KB

english, 2004

38

Reinvestigation of CS[sub 2] dissociation at 193 nm by means of product state-selective vacuum ultraviolet laser ionization and velocity imaging

Xu, Dadong, Huang, Jianhua, Jackson, William M.

Journal:

The Journal of Chemical Physics

Année:

2004

Langue:

english

Fichier:

PDF, 309 KB

english, 2004

39

Direct observation of an isopolyhalomethane O–H insertion reaction with water: Picosecond time-resolved resonance Raman (ps-TR[sup 3]) study of the isobromoform reaction with water to produce a CHBr[sub 2]OH product

Kwok, Wai Ming, Zhao, Cunyuan, Li, Yun-Liang, Guan, Xiangguo, Phillips, David Lee

Journal:

The Journal of Chemical Physics

Année:

2004

Langue:

english

Fichier:

PDF, 581 KB

english, 2004

40

An algorithm for large scale density matrix renormalization group calculations

Chan, Garnet Kin-Lic

Journal:

The Journal of Chemical Physics

Année:

2004

Langue:

english

Fichier:

PDF, 348 KB

english, 2004

41

“Exact” surface free energies of iron surfaces using a modified embedded atom method potential and λ integration

Grochola, Gregory, Russo, Salvy P., Yarovsky, Irene, Snook, Ian K.

Journal:

The Journal of Chemical Physics

Année:

2004

Langue:

english

Fichier:

PDF, 327 KB

english, 2004

42

Density functional study on the circular dichroism of photoelectron angular distribution from chiral derivatives of oxirane

Stener, M., Fronzoni, G., Tommaso, D. Di, Decleva, P.

Journal:

The Journal of Chemical Physics

Année:

2004

Langue:

english

Fichier:

PDF, 429 KB

english, 2004

43

Reassignment of the CH stretching frequency of CHF in the Ã electronic state

Nauta, Klaas, Guss, Joseph S., Owens, Nathan L., Kable, Scott H.

Journal:

The Journal of Chemical Physics

Année:

2004

Langue:

english

Fichier:

PDF, 274 KB

english, 2004

44

Experimental and quantum-chemical studies on photoionization and dissociative photoionization of CH[sub 2]Br[sub 2]

Chiang, Su-Yu, Fang, Yung-Sheng, Sankaran, K., Lee, Yuan-Pern

Journal:

The Journal of Chemical Physics

Année:

2004

Langue:

english

Fichier:

PDF, 339 KB

english, 2004

45

A coarse-grained model and associated lattice Monte Carlo simulation of the coil–helix transition of a homopolypeptide

Chen, Yantao, Zhang, Qi, Ding, Jiandong

Journal:

The Journal of Chemical Physics

Année:

2004

Langue:

english

Fichier:

PDF, 441 KB

english, 2004

46

Auxiliary field Monte Carlo for charged particles

Journal:

The Journal of Chemical Physics

Année:

2004

Langue:

english

Fichier:

PDF, 425 KB

english, 2004

47

The efficiency of photolyase and indole complexes to repair DNA containing dimers of pyrimidine: A theoretical analysis of the electron transfer reactions

Volcov, Flávia, Goldman, Carla

Journal:

The Journal of Chemical Physics

Année:

2004

Langue:

english

Fichier:

PDF, 340 KB

english, 2004

48

Ultrafast carrier dynamics in single-walled carbon nanotubes probed by femtosecond spectroscopy

Ma, Ying-Zhong, Stenger, Jens, Zimmermann, Jörg, Bachilo, Sergei M., Smalley, Richard E., Weisman, R. Bruce, Fleming, Graham R.

Journal:

The Journal of Chemical Physics

Année:

2004

Langue:

english

Fichier:

PDF, 367 KB

english, 2004

49

Calculation of electric dipole hypershieldings at the nuclei in the Hellmann–Feynman approximation

Soncini, Alessandro, Lazzeretti, Paolo, Bakken, Vebjørn, Helgaker, Trygve

Journal:

The Journal of Chemical Physics

Année:

2004

Langue:

english

Fichier:

PDF, 341 KB

english, 2004

50

Ornstein–Uhlenbeck diffusion quantum Monte Carlo study on the bond lengths and harmonic frequencies of some first-row diatomic molecules

Journal:

The Journal of Chemical Physics

Année:

2004

Langue:

english

Fichier:

PDF, 278 KB

english, 2004

51

Polymer translocation through a nanopore. II. Excluded volume effect

Kong, C. Y., Muthukumar, M.

Journal:

The Journal of Chemical Physics

Année:

2004

Langue:

english

Fichier:

PDF, 383 KB

english, 2004

52

Sticking of CO to crystalline and amorphous ice surfaces

Al-Halabi, A., van Dishoeck, E. F., Kroes, G. J.

Journal:

The Journal of Chemical Physics

Année:

2004

Langue:

english

Fichier:

PDF, 542 KB

english, 2004

53

Ca@C[sub 82] isomers: Computed temperature dependency of relative concentrations

Slanina, Zdeněk, Kobayashi, Kaoru, Nagase, Shigeru

Journal:

The Journal of Chemical Physics

Année:

2004

Langue:

english

Fichier:

PDF, 315 KB

english, 2004

54

The C[sub 3]-bending levels of the C[sub 3]–Ar complex studied by optical spectroscopy and ab initio calculation

Zhang, Guiqiu, Lin, B.-G., Wen, S.-M., Hsu, Yen-Chu

Journal:

The Journal of Chemical Physics

Année:

2004

Langue:

english

Fichier:

PDF, 515 KB

english, 2004

55

Nuclear magnetic shielding and chirality IV. The odd and even character of the shielding response to a chiral potential

Sears, Devin N., Jameson, Cynthia J., Harris, Robert A.

Journal:

The Journal of Chemical Physics

Année:

2004

Langue:

english

Fichier:

PDF, 417 KB

english, 2004

56

Detection of ClSO with time-resolved Fourier-transform infrared absorption spectroscopy

Chu, Li-Kang, Lee, Yuan-Pern, Jiang, Eric Y.

Journal:

The Journal of Chemical Physics

Année:

2004

Langue:

english

Fichier:

PDF, 464 KB

english, 2004

57

Erratum: “On the applicability of the step function nonradiative lifetime model for diffusion controlled reactions” [J. Chem. Phys. 119, 8464 (2003)]

Litniewski, Marek, Gorecki, Jerzy

Journal:

The Journal of Chemical Physics

Année:

2004

Fichier:

PDF, 24 KB

2004

58

Erratum: “Born–Oppenheimer breakdown in a combined-isotopomer analysis of the A [sup 1]Σ[sub u][sup +]−X [sup 1]Σ[sub g][sup +] system of Li[sub 2]” [J. Chem. Phys. 117, 9339 (2002)]

Wang, Xuejun, Magnes, Jenny, Lyyra, A. Marjatta, Ross, Amanda J., Martin, Françoise, Dove, Peter M., Le Roy, Robert J.

Journal:

The Journal of Chemical Physics

Année:

2004

Langue:

english

Fichier:

PDF, 353 KB

english, 2004