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Volume 114; Issue 10

The Journal of Chemical Physics

Volume 114; Issue 10

1

Photoabsorption of dioxasilyrane and silanone groups at the surface of silica

Raghavachari, Krishnan, Pacchioni, Gianfranco

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 327 KB

english, 2001

2

The CO oxidation kinetics on supported Pd model catalysts: A molecular beam/in situ time-resolved infrared reflection absorption spectroscopy study

Libuda, J., Meusel, I., Hoffmann, J., Hartmann, J., Piccolo, L., Henry, C. R., Freund, H.-J.

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 863 KB

english, 2001

3

Electron localization function studies of the nature of binding in neutral rare-gas containing hydrides: HKrCN, HKrNC, HXeCN, HXeNC, HXeOH, and HXeSH

Berski, Sławomir, Latajka, Zdzisław, Silvi, Bernard, Lundell, Jan

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 295 KB

english, 2001

4

Short range interaction potentials between anions in crystals

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 471 KB

english, 2001

5

Ab initio calculations of excited states in C[sub 4]H and implications for ultraviolet photodissociation

Graf, Stephan, Geiss, Johannes, Leutwyler, Samuel

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 455 KB

english, 2001

6

The effect of proton interactions on the conductivity behavior in systems with superionic phases

Pavlenko, Natalie I., Stasyuk, Ihor V.

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 453 KB

english, 2001

7

Accurate relative pK[sub a] calculations for carboxylic acids using complete basis set and Gaussian-n models combined with continuum solvation methods

Toth, Ann Marie, Liptak, Matthew D., Phillips, Danielle L., Shields, George C.

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 259 KB

english, 2001

8

On the validity of the extended Koopmans’ theorem

Pernal, Katarzyna, Cioslowski, Jerzy

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 276 KB

english, 2001

9

Excitation of the symmetry forbidden bending mode in molecular photoionization

Miller, J. Scott, Poliakoff, E. D., Miller, Thomas F., Natalense, Alexandra P. P., Lucchese, Robert R.

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 372 KB

english, 2001

10

Role of explicitly cooperative interactions in protein folding funnels: A simulation study

Eastwood, Michael P., Wolynes, Peter G.

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 747 KB

english, 2001

11

Nuclear Fukui function and Berlin’s binding function: Prediction of the Jahn–Teller distortion

Balawender, Robert, De Proft, Frank, Geerlings, Paul

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 1.14 MB

english, 2001

12

Local and nonlocal approximation for a simple quantum system

Palenberg, M. A., Silbey, R. J., Warns, C., Reineker, P.

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 284 KB

english, 2001

13

An evaluation of the density functional approach in the zero order regular approximation for relativistic effects: Magnetic interactions in small metal compounds

Belanzoni, Paola, van Lenthe, Erik, Baerends, Evert Jan

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 356 KB

english, 2001

14

Effects of induced steric hindrance on the dielectric behavior and H bonding in the supercooled liquid and vitreous alcohol

Johari, G. P., Kalinovskaya, O. E., Vij, J. K.

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 374 KB

english, 2001

15

A physically transparent and transferable compressible ion model for oxides

Marks, N. A., Finnis, M. W., Harding, J. H., Pyper, N. C.

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 354 KB

english, 2001

16

Rotation in liquid [sup 4]He: Lessons from a highly simplified model

Lehmann, Kevin K.

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 317 KB

english, 2001

17

The X̃ [sup 2]Π and Ã [sup 2]Σ[sup +] electronic states of the HCSi radical: Characterization of the Renner–Teller effect in the ground state

Sari, Levent, Gonzales, Jason M., Yamaguchi, Yukio, Schaefer, Henry F.

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 334 KB

english, 2001

18

Time-resolved atomic force microscopy imaging studies of asymmetric PS-b-PMMA ultrathin films: Dislocation and disclination transformations, defect mobility, and evolution of nanoscale morphology

Hahm, J., Sibener, S. J.

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 1.60 MB

english, 2001

19

Two-dimensional heterodyned and stimulated infrared photon echoes of N-methylacetamide-D

Zanni, Martin T., Asplund, Matthew C., Hochstrasser, Robin M.

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 456 KB

english, 2001

20

Excited state potential energy surfaces from the inversion of absorption spectra: Removal of a global singularity

Zhu, Wusheng, Rabitz, Herschel

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 326 KB

english, 2001

21

A multifacet mechanism for the OH+HNO[sub 3] reaction: An ab initio molecular orbital/statistical theory study

Xia, W. S., Lin, M. C.

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 431 KB

english, 2001

22

Effect of correlated random copolymers at a liquid–liquid interface: Is it comparable with that of diblock copolymers?

Denesyuk, N. A.

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 303 KB

english, 2001

23

Structures and spectra of iodide–water clusters I[sup −](H[sub 2]O)[sub n=1–6]: An ab initio study

Lee, Han Myoung, Kim, Kwang S.

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 382 KB

english, 2001

24

Complete femtosecond linear free induction decay, Fourier algorithm for dispersion relations, and accuracy of the rotating wave approximation

Albrecht Ferro, Allison, Hybl, John D., Jonas, David M.

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 336 KB

english, 2001

25

A dielectric continuum molecular dynamics method

Marchi, Massimo, Borgis, Daniel, Levy, Nicolas, Ballone, Pietro

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 357 KB

english, 2001

26

Fine-structure state resolved rotationally inelastic collisions of CH(A [sup 2]Δ,v=0) with Ar: A combined experimental and theoretical study

Kind, M., Stuhl, F., Tzeng, Yi-Ren, Alexander, Millard H., Dagdigian, Paul J.

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 384 KB

english, 2001

27

Multiple quantum magic-angle spinning using rotary resonance excitation

Vosegaard, Thomas, Florian, Pierre, Massiot, Dominique, Grandinetti, Philip J.

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 871 KB

english, 2001

28

Conformational behavior of isolated polymers under an external field in good solvents

Wenczel, Rob, Shew, Chwen-Yang

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 319 KB

english, 2001

29

Toward quantum information processing by nuclear magnetic resonance: Pseudopure states and logical operations using selective pulses on an oriented spin 3/2 nucleus

Sinha, Neeraj, Mahesh, T. S., Ramanathan, K. V., Kumar, Anil

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 355 KB

english, 2001

30

Uniform semiclassical IVR treatment of the S-matrix

Elran, Y., Kay, K. G.

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 423 KB

english, 2001

31

Bimolecular kinetics according to a stochastic analysis of reactant dynamics

Moro, Giorgio J., Severin, Maria Gabriella

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 413 KB

english, 2001

32

Density functional theory studies of the adsorption of ethylene and oxygen on Pt(111) and Pt[sub 3]Sn(111)

Watwe, Ramchandra M., Cortright, Randy D., Mavrikakis, Manos, Nørskov, Jens K., Dumesic, James A.

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 553 KB

english, 2001

33

Spectral line shapes in dissipative systems: Molecules adsorbed on metal surfaces

Miret-Artés, S., Micha, D. A., Beksic, D.

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 355 KB

english, 2001

34

Stark field induced perturbations in the ν[sub 2]+3ν[sub 3] vibrational overtone band of acetylene

Barnes, J. A., Gough, T. E., Stoer, M.

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 317 KB

english, 2001

35

The photodissociation of CH[sub 3]SCH[sub 3] and CD[sub 3]SCD[sub 3] at 220–231 nm investigated by velocity map ion imaging

Martı́nez-Haya, B., Quintana, P., Bañares, L., Samartzis, P., Smith, D. J., Kitsopoulos, T. N.

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 448 KB

english, 2001

36

Structure of the ambient temperature alkali metal molten salt AlCl[sub 3]/LiSCN

Lee, Yi-Chia, Price, David L., Curtiss, Larry A., Ratner, Mark A., Shriver, Duward F.

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 287 KB

english, 2001

37

Fourier transform infrared emission spectroscopy of VCl

Ram, R. S., Bernath, P. F., Davis, S. P.

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 282 KB

english, 2001

38

Competing isomeric product channels in the 193 nm photodissociation of 2-chloropropene and in the unimolecular dissociation of the 2-propenyl radical

Mueller, Julie A., Parsons, Bradley F., Butler, Laurie J., Qi, Fei, Sorkhabi, Osman, Suits, Arthur G.

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 652 KB

english, 2001

39

The HF stretch red shift as a function of internal energy in Ar[sub n]–HF (n=12,54): Comparisons in the microcanonical ensemble

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 352 KB

english, 2001

40

Solute–solute spatial distribution in hydrogen bonding liquids probed with time-dependent intermolecular electron transfer

Tavernier, H. L., Fayer, M. D.

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 404 KB

english, 2001

41

Heat capacity and turbidity near the critical point of succinonitrile–water

Nowicki, A. W., Ghosh, Madhujit, McClellan, S. M., Jacobs, D. T.

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 316 KB

english, 2001

42

Statics and dynamics of a single polymer chain confined in a tube

Sheng, Yu-Jane, Wang, Meng-Chieh

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 331 KB

english, 2001

43

Physical aging and nanostructure of poly(methyl methacrylate): Effect of methanol

Etienne, S., David, L., Surovtsev, N., Duval, E.

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 298 KB

english, 2001

44

Comment on “Reaction field treatment of charge penetration” [J. Chem. Phys. 112, 5558 (2000)]

Cancès, Eric, Mennucci, Benedetta

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 365 KB

english, 2001

45

Adsorption–desorption kinetics and chemical potential of adsorbed and gas-phase particles

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 174 KB

english, 2001

46

Comment on the accuracy of absolute electron-impact ionization cross sections for molecules

Stebbings, R. F., Lindsay, B. G.

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 158 KB

english, 2001