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Volume 127; Issue 21

The Journal of Chemical Physics

Volume 127; Issue 21

1

Vibronic dynamics of I[sub 2] trapped in amorphous ice: Coherent following of cage relaxation

Senekerimyan, V., Goldschleger, I., Apkarian, V. A.

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 414 KB

english, 2007

2

Effects of topology and size on statics and dynamics of complexes of hyperbranched polymers with linear polyelectrolytes

Dalakoglou, G. K., Karatasos, K., Lyulin, S. V., Lyulin, A. V.

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 1.70 MB

english, 2007

3

Adiabatic approximation of time-dependent density matrix functional response theory

Pernal, Katarzyna, Giesbertz, Klaas, Gritsenko, Oleg, Baerends, Evert Jan

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 620 KB

english, 2007

4

Structure of SiAu[sub 16]: Can a silicon atom be stabilized in a gold cage?

Sun, Qiang, Wang, Qian, Chen, Gang, Jena, Puru

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 570 KB

english, 2007

5

Electronic and vibrational properties of nickel sulfides from first principles

Wang, Jeng-Han, Cheng, Zhe, Brédas, Jean-Luc, Liu, Meilin

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 1023 KB

english, 2007

6

Adsorption of gold on TiC(001): Au–C interactions and charge polarization

Rodriguez, J. A., Viñes, F., Illas, F., Liu, P., Takahashi, Y., Nakamura, K.

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 569 KB

english, 2007

7

An automated integration-free path-integral method based on Kleinert’s variational perturbation theory

Wong, Kin-Yiu, Gao, Jiali

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 393 KB

english, 2007

8

Theoretical investigation of the energies and geometries of photoexcited uranyl(VI) ion: A comparison between wave-function theory and density functional theory

Réal, Florent, Vallet, Valérie, Marian, Christel, Wahlgren, Ulf

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 654 KB

english, 2007

9

Coherent oscillations in ultrafast fluorescence of photoactive yellow protein

Nakamura, Ryosuke, Hamada, Norio, Ichida, Hideki, Tokunaga, Fumio, Kanematsu, Yasuo

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 851 KB

english, 2007

10

Stabilization of flat aromatic Si[sub 6] rings analogous to benzene: Ab initio theoretical prediction

Zdetsis, Aristides D.

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 497 KB

english, 2007

11

Nonlinear scaling schemes for Lennard-Jones interactions in free energy calculations

Steinbrecher, Thomas, Mobley, David L., Case, David A.

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 900 KB

english, 2007

12

Interaction of water with LiCl, LiBr, and LiI in the deeply supercooled region

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 853 KB

english, 2007

13

Extended study of molecular dynamics simulation of homogeneous vapor-liquid nucleation of water

Matsubara, Hiroki, Koishi, Takahiro, Ebisuzaki, Toshikazu, Yasuoka, Kenji

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 781 KB

english, 2007

14

A modified next reaction method for simulating chemical systems with time dependent propensities and delays

Anderson, David F.

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 532 KB

english, 2007

15

The influence of zwitterionic lipids on the electrostatic adsorption of macroions onto mixed lipid membranes

Haugen, Andrew, May, Sylvio

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 669 KB

english, 2007

16

Avoiding singularity problems associated with meta-GGA (generalized gradient approximation) exchange and correlation functionals containing the kinetic energy density

Gräfenstein, Jürgen, Izotov, Dmitry, Cremer, Dieter

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 434 KB

english, 2007

17

The X1 method for accurate and efficient prediction of heats of formation

Wu, Jianming, Xu, Xin

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 669 KB

english, 2007

18

Photoionization of isooctane and n-octane in intense laser fields. I. Effect of irradiance on ionization rates

Healy, Andrew T., Lipsky, Sanford, Blank, David A.

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 455 KB

english, 2007

19

Rotational relaxation in simple chain models

Heffernan, Julieanne V., Budzien, Joanne, Avila, Francisco, Dotson, Taylor C., Aston, Victoria J., McCoy, John D., Adolf, Douglas B.

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 632 KB

english, 2007

20

Linear and nonlinear optical properties of some organoxenon derivatives

Avramopoulos, Aggelos, Serrano-Andrés, Luis, Li, Jiabo, Reis, Heribert, Papadopoulos, Manthos G.

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 369 KB

english, 2007

21

Fluorescence-detected two-dimensional electronic coherence spectroscopy by acousto-optic phase modulation

Tekavec, Patrick F., Lott, Geoffrey A., Marcus, Andrew H.

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 2.53 MB

english, 2007

22

Robust nonadiabatic molecular dynamics for metals and insulators

Stella, L., Meister, M., Fisher, A. J., Horsfield, A. P.

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 542 KB

english, 2007

23

Computing the melting point and thermodynamic stability of the orthorhombic and monoclinic crystalline polymorphs of the ionic liquid 1-n-butyl-3-methylimidazolium chloride

Jayaraman, Saivenkataraman, Maginn, Edward J.

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 408 KB

english, 2007

24

Vibrational inelastic and charge transfer processes in H[sup +]+H[sub 2] system: An ab initio study

Amaran, Saieswari, Kumar, Sanjay

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 1.19 MB

english, 2007

25

Analysis of band broadening in vibrational high-resolution electron-energy-loss spectra of condensed methane

Swiderek, P., Burean, E.

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 768 KB

english, 2007

26

Laser induced fluorescence of Mg-phthalocyanine in He droplets: Evidence for fluxionality of large H[sub 2] clusters at 0.38 K

Kuma, Susumu, Goto, Haruka, Slipchenko, Mikhail N., Vilesov, Andrey F., Khramov, Alexander, Momose, Takamasa

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 559 KB

english, 2007

27

Decoupling of exchange and persistence times in atomistic models of glass formers

Hedges, Lester O., Maibaum, Lutz, Chandler, David, Garrahan, Juan P.

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 586 KB

english, 2007

28

Inelastic neutron scattering study of methyl groups rotation in some methylxanthines

Prager, M., Pawlukojc, A., Wischnewski, A., Wuttke, J.

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 705 KB

english, 2007

29

Diffusion-controlled reaction on a sink with two active sites

Traytak, S. D., Barzykin, A. V.

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 300 KB

english, 2007

30

Large attractive depletion interactions in soft repulsive–sphere binary mixtures

Cinacchi, Giorgio, Martínez-Ratón, Yuri, Mederos, Luis, Navascués, Guillermo, Tani, Alessandro, Velasco, Enrique

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 471 KB

english, 2007

31

Dynamics of analyte binding onto a metallophthalocyanine: NO∕FePc

Bishop, Sarah R., Tran, Ngoc L., Poon, Gary C., Kummel, Andrew C.

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 261 KB

english, 2007

32

Interpolating moving least-squares methods for fitting potential energy surfaces: Improving efficiency via local approximants

Guo, Yin, Tokmakov, Igor, Thompson, Donald L., Wagner, Albert F., Minkoff, Michael

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 124 KB

english, 2007

33

The d [sup 3]Π[sub g]-c [sup 3]Σ[sub u][sup +] band system of C[sub 2]

Joester, Jenna A., Nakajima, Masakazu, Reilly, Neil J., Kokkin, Damien L., Nauta, Klaas, Kable, Scott H., Schmidt, Timothy W.

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 879 KB

english, 2007

34

Macroion adsorption: The crucial role of excluded volume and coions

Messina, René

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 300 KB

english, 2007

35

Ab initio calculations on the X̃ [sup 1]A[sup ʹ] and Ã [sup 1]A[sup ʺ] states of HPO and Franck-Condon simulation of the single vibronic level emission spectra of HPO and DPO

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

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 651 KB

english, 2007

36

A density functional theory study on the binding of NO onto FePc films

Tran, Ngoc L., Kummel, Andrew C.

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 652 KB

english, 2007

37

A thermodynamically consistent kinetic framework for binary nucleation

Flagan, Richard C.

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 476 KB

english, 2007

38

Stern-Volmer modeling of steady-state Förster energy transfer between dilute, freely diffusing membrane-bound fluorophores

Buboltz, Jeffrey T., Bwalya, Charles, Reyes, Santiago, Kamburov, Dobromir

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 1.04 MB

english, 2007

39

The single-crystal, basal face of ice I[sub h] investigated with sum frequency generation

Groenzin, Henning, Li, Irene, Buch, Victoria, Shultz, Mary Jane

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 698 KB

english, 2007

40

Hydrogen absorption in bulk BC[sub 3]: A first-principles study

Zhang, Changjun, Alavi, Ali

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 828 KB

english, 2007

41

A novel method for evaluating the critical nucleus and the surface tension in systems with first order phase transition

Cammarota, Chiara, Cavagna, Andrea

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 1015 KB

english, 2007

42

Spin selective multiple quantum NMR for spectral simplification, determination of relative signs, and magnitudes of scalar couplings by spin state selection

Baishya, Bikash, Suryaprakash, N.

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 1.35 MB

english, 2007