Volume 123; Issue 8

The Journal of Chemical Physics

Volume 123; Issue 8

1

Phase-space overlap measures. II. Design and implementation of staging methods for free-energy calculations

Wu, Di, Kofke, David A.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 468 KB

english, 2005

2

The effect of nanocrystal surface structure on the luminescence properties: Photoemission study of HF-etched InP nanocrystals

Adam, S., Talapin, D. V., Borchert, H., Lobo, A., McGinley, C., de Castro, A. R. B., Haase, M., Weller, H., Möller, T.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 717 KB

english, 2005

3

Vibrational spectroscopy and dynamics of small anions in ionic liquid solutions

Dahl, Kevin, Sando, Gerald M., Fox, Douglas M., Sutto, Thomas E., Owrutsky, Jeffrey C.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 445 KB

english, 2005

4

Adsorption of argon from sub- to supercritical conditions on graphitized thermal carbon black and in graphitic slit pores: A grand canonical Monte Carlo simulation study

Do, D. D., Do, H. D.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 1.42 MB

english, 2005

5

Dynamical effects on vibrational and electronic spectra of hydroperoxyl radical water clusters

Iyengar, Srinivasan S.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 505 KB

english, 2005

6

Generalized nuclear Fukui functions in the framework of spin-polarized density-functional theory

Chamorro, E., De Proft, F., Geerlings, P.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 1.13 MB

english, 2005

7

Enhanced luminescence of SiO[sub 2]:Eu[sup 3+] by energy transfer from ZnO nanoparticles

Bang, Jungsik, Yang, Heesun, Holloway, Paul H.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 429 KB

english, 2005

8

Ab initio Ehrenfest dynamics

Li, Xiaosong, Tully, John C., Schlegel, H. Bernhard, Frisch, Michael J.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 436 KB

english, 2005

9

Direct calculation of the binding free energies of FKBP ligands

Fujitani, Hideaki, Tanida, Yoshiaki, Ito, Masakatsu, Jayachandran, Guha, Snow, Christopher D., Shirts, Michael R., Sorin, Eric J., Pande, Vijay S.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 669 KB

english, 2005

10

Universal scaling laws of diffusion: Application to liquid metals

Samanta, Alok, Musharaf Ali, Sk., Ghosh, Swapan K.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 363 KB

english, 2005

11

Theoretical study of the transfer integral and density of states in spiro-linked triphenylamine derivatives

Kirkpatrick, James, Nelson, Jenny

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 506 KB

english, 2005

12

The properties of ion-water clusters. I. The protonated 21-water cluster

Iyengar, Srinivasan S., Petersen, Matt K., Day, Tyler J. F., Burnham, Christian J., Teige, Virginia E., Voth, Gregory A.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 687 KB

english, 2005

13

Theoretical study of the structure and optical properties of carbon-doped rutile and anatase titanium oxides

Kamisaka, Hideyuki, Adachi, Takahisa, Yamashita, Koichi

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 594 KB

english, 2005

14

Ionization energies of argon clusters: A combined experimental and theoretical study

Echt, O., Fiegele, T., Rümmele, M., Probst, M., Matt-Leubner, S., Urban, J., Mach, P., Leszczynski, J., Scheier, P., Märk, T. D.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 554 KB

english, 2005

15

Overtone spectroscopy of C–H ethyl stretches of 1-butyne

Portnov, Alexander, Bespechansky, Evgeny, Rosenwaks, Salman, Bar, Ilana

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 344 KB

english, 2005

16

Geometric constraints in semiclassical initial value representation calculations in Cartesian coordinates: Accurate reduction in zero-point energy

Issack, Bilkiss B., Roy, Pierre-Nicholas

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 483 KB

english, 2005

17

Dissolution nature of the lithium hydroxide by water molecules

Veerman, Anupriya, Lee, Han Myoung, Kim, Kwang S.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 409 KB

english, 2005

18

Characteristic two-dimensional IR spectroscopic features of antiparallel and parallel β-sheet polypeptides: Simulation studies

Hahn, Seungsoo, Kim, Seong-Soo, Lee, Chewook, Cho, Minhaeng

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 896 KB

english, 2005

19

Time-resolved infrared absorption studies of the solvent-dependent vibrational relaxation dynamics of chlorine dioxide

Bolinger, Joshua C., Bixby, Teresa J., Reid, Philip J.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 479 KB

english, 2005

20

A generalized bead-rod model for Brownian dynamics simulations of wormlike chains under strong confinement

Wang, Jizeng, Gao, Huajian

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 428 KB

english, 2005

21

Preparing transition-metal clusters in known structural forms: The mass-analyzed threshold ionization spectrum of V[sub 3]

Ford, Mark S., Mackenzie, Stuart R.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 363 KB

english, 2005

22

Ab Initio simulations of nonstoichiometric Cd[sub x]Te[sub 1−x] liquids

Ko, Eunjung, Alemany, M. M. G., Derby, Jeffrey J., Chelikowsky, James R.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 354 KB

english, 2005

23

Equilibrium spherically curved two-dimensional Lennard-Jones systems

Voogd, J. M., Sloot, P. M. A., van Dantzig, R.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 317 KB

english, 2005

24

Tracing the minimum-energy path on the free-energy surface

Fleurat-Lessard, Paul, Ziegler, Tom

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 479 KB

english, 2005

25

A novel conical intersection topography and its consequences: The 1, 2 [sup 2]A conical intersection seam of the vinoxy radical

Young, R. Andrew, Yarkony, David R.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 411 KB

english, 2005

26

The effects of supramolecular assembly on exciton decay rates in organic semiconductors

Daniel, Clément, Makereel, François, Herz, Laura M., Hoeben, Freek J. M., Jonkheijm, Pascal, Schenning, Albertus P. H. J., Meijer, E. W., Friend, Richard H., Silva, Carlos

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 397 KB

english, 2005

27

Adsorbate motions induced by inelastic-tunneling current: Theoretical scenarios of two-electron processes

Ueba, H., Mii, T., Lorente, N., Persson, B. N. J.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 538 KB

english, 2005

28

Classical molecular-dynamics simulation of the hydroxyl radical in water

Campo, Mario G., Grigera, J. Raul

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 418 KB

english, 2005

29

Observation of a sequence of wetting transitions in the binary water+ethylene glycol monobutyl ether mixture

Wu, Chih-Kang, Chen, Li-Jen

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 332 KB

english, 2005

30

Unusual hydrogen bonding behavior in binary complexes of coinage metal anions with water

Schneider, Holger, Boese, A. Daniel, Weber, J. Mathias

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 408 KB

english, 2005

31

Critical point of electrolyte mixtures

Hynninen, Antti-Pekka, Dijkstra, Marjolein, Panagiotopoulos, Athanassios Z.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 556 KB

english, 2005

32

Calorimetric and dielectric studies of ferroelectric sodium nitrite confined in a nanoscale porous glass matrix

Kutnjak, Zdravko, Vodopivec, Boris, Blinc, Robert, Fokin, Alexander V., Kumzerov, Yuri A., Vakhrushev, Sergey B.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 334 KB

english, 2005

33

Photoinduced intramolecular charge separation in a polymer solid below the glass transition temperature

Benten, Hiroaki, Ohkita, Hideo, Ito, Shinzaburo, Yamamoto, Masahide, Tohda, Yasuo, Tani, Keita

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 383 KB

english, 2005

34

Dynamical exchanges in facilitated models of supercooled liquids

Jung, YounJoon, Garrahan, Juan P., Chandler, David

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 1.64 MB

english, 2005

35

Gas-phase models of γ turns: Effect of side-chain/backbone interactions investigated by IR/UV spectroscopy and quantum chemistry

Chin, Wutharath, Piuzzi, François, Dognon, Jean-Pierre, Dimicoli, Iliana, Mons, Michel

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 681 KB

english, 2005

36

Ab initio study of a biradical radiationless decay channel of the lowest excited electronic state of cytosine and its derivatives

Zgierski, Marek Z., Patchkovskii, Serguei, Lim, Edward C.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 484 KB

english, 2005

37

Large amplitude quantum mechanics in polyatomic hydrides. I. A particles-on-a-sphere model for XH[sub n]

Deskevich, Michael P., Nesbitt, David J.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 963 KB

english, 2005

38

Steps towards molecular parity violation in axially chiral molecules. I. Theory for allene and 1,3-difluoroallene

Gottselig, Michael, Quack, Martin

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 469 KB

english, 2005

39

A hierarchical family of three-dimensional potential energy surfaces for He-CO

Peterson, Kirk A., McBane, George C.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 645 KB

english, 2005

40

Surface entropy of rare-gas clusters

Prasalovich, S., Hansen, K., Kjellberg, M., Popok, V. N., Campbell, E. E. B.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 405 KB

english, 2005

41

Properties of nearly one-electron molecules. II. Application to the Rydberg spectrum of CaF

Altunata, Serhan N., Coy, Stephen L., Field, Robert W.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 886 KB

english, 2005

42

Are dipolar liquids ferroelectric?

Shelton, David P.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 368 KB

english, 2005

43

The maximum hardness principle implies the hard/soft acid/base rule

Chattaraj, Pratim K., Ayers, Paul W.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 271 KB

english, 2005

44

Quasi-Classical Trajectory study of Si+O[sub 2]→SiO+O reaction

Dayou, F., Tchang-Brillet, W.-Ü. L., Monnerville, M.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 908 KB

english, 2005

45

Accurate prediction for electron affinities of the radicals derived from the halide benzene

Xu, Wenguo, Gao, Aifang

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 340 KB

english, 2005

46

A two-color infrared-vacuum ultraviolet laser pulsed field ionization photoelectron study of NH[sub 3]

Bahng, Mi-Kyung, Xing, Xi, Baek, Sun Jong, Ng, C. Y.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 379 KB

english, 2005

47

Resonance contributions to anti-Stokes/Stokes ratios under surface enhanced Raman scattering conditions

Maher, R. C., Hou, J., Cohen, L. F., Le Ru, E. C., Hadfield, J. M., Harvey, J. E., Etchegoin, P. G., Liu, F. M., Green, M., Brown, R. J. C., Milton, M. J. T.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 651 KB

english, 2005

48

Heavy hydrides: H[sub 2]Te ultraviolet photochemistry

Underwood, J., Chastaing, D., Lee, S., Wittig, C.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 495 KB

english, 2005

49

Influence of formation path on the CH[sub 2]BrCl[sup 2+] dissociation dynamics

Le Guen, K., Ahmad, M., Céolin, D., Lablanquie, P., Miron, C., Penent, F., Morin, P., Simon, M.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 749 KB

english, 2005

50

Spin-conserving and spin-flipping equation-of-motion coupled-cluster method with triple excitations

Slipchenko, Lyudmila V., Krylov, Anna I.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 398 KB

english, 2005

51

Onset of slow dynamics in difluorotetrachloroethane glassy crystal

Affouard, F., Cochin, E., Danède, F., Decressain, R., Descamps, M., Haeussler, W.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 444 KB

english, 2005

52

Density-functional description of water condensation in proximity of nanoscale asperity

Paramonov, Pavel B., Lyuksyutov, Sergei F.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 377 KB

english, 2005

53

An exponential multireference wave-function Ansatz

Hanrath, Michael

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 523 KB

english, 2005

54

Calculation of the Maxwell stress tensor and the Poisson-Boltzmann force on a solvated molecular surface using hypersingular boundary integrals

Lu, Benzhuo, Cheng, Xiaolin, Hou, Tingjun, McCammon, J. Andrew

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 348 KB

english, 2005

55

Theoretical study of the lowest π→π

Ma, Haibo, Liu, Chungen, Jiang, Yuansheng

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 345 KB

english, 2005

56

Properties of nearly one-electron molecules. I. An iterative Green function approach to calculating the reaction matrix

Altunata, Serhan N., Coy, Stephen L., Field, Robert W.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 410 KB

english, 2005

57

Publisher’s Note: “Diffusion and viscosity of a calamitic liquid crystal model studied by computer simulation” [J. Chem. Phys. 122, 184513 (2005)]

Cinacchi, Giorgio, De Gaetani, Luca, Tani, Alessandro

Journal:

The Journal of Chemical Physics

Année:

2005

Fichier:

PDF, 36 KB

2005

58

Publisher’s Note: “Brownian dynamics simulations of polyelectrolyte adsorption in shear flow” [J. Chem. Phys. 122, 154902 (2005)]

Panwar, Ajay S., Kumar, Satish

Journal:

The Journal of Chemical Physics

Année:

2005

Fichier:

PDF, 35 KB

2005