Volume 135; Issue 11

The Journal of Chemical Physics

Volume 135; Issue 11

1

Comparing ab initio density-functional and wave function theories: The impact of correlation on the electronic density and the role of the correlation potential

Grabowski, Ireneusz, Teale, Andrew M., Śmiga, Szymon, Bartlett, Rodney J.

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 851 KB

english, 2011

2

Comparing different protocols of temperature selection in the parallel tempering method

Fiore, Carlos E.

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 641 KB

english, 2011

3

A semiclassical study of the thermal conductivity of low temperature liquids

Liu, Jian, Alder, Berni J., Miller, William H.

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.11 MB

english, 2011

4

Zero field splitting of the chalcogen diatomics using relativistic correlated wave-function methods

Rota, J.-B., Knecht, S., Fleig, T., Ganyushin, D., Saue, T., Neese, F., Bolvin, H.

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 576 KB

english, 2011

5

Coarse-graining Brownian motion: From particles to a discrete diffusion equation

de la Torre, J. A., Español, Pep

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.74 MB

english, 2011

6

Distribution-function approach to free energy computation

Sakuraba, Shun, Matubayasi, Nobuyuki

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 588 KB

english, 2011

7

Complex orientational ordering of C60 molecules on Au(111)

Tang, Lin, Xie, Yangchun, Guo, Quanmin

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.32 MB

english, 2011

8

Shattering dissociation in high-energy molecular collisions between nitrate esters

Schweigert, Igor V., Dunlap, Brett I.

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 679 KB

english, 2011

9

Infrared spectroscopy of endohedral HD and D2 in C60

Ge, Min, Nagel, U., Hüvonen, D., Rõõm, T., Mamone, S., Levitt, M. H., Carravetta, M., Murata, Y., Komatsu, K., Lei, Xuegong, Turro, N. J.

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 880 KB

english, 2011

10

Structure of solvent-free grafted nanoparticles: Molecular dynamics and density-functional theory

Chremos, Alexandros, Panagiotopoulos, Athanassios Z., Yu, Hsiu-Yu, Koch, Donald L.

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.57 MB

english, 2011

11

Thermoreversible gelation of isotactic-rich poly(N-isopropylacrylamide) in water

Nakano, Shinya, Ogiso, Takao, Kita, Rio, Shinyashiki, Naoki, Yagihara, Shin, Yoneyama, Masaru, Katsumoto, Yukiteru

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 760 KB

english, 2011

12

Generalized Langevin dynamics of a nanoparticle using a finite element approach: Thermostating with correlated noise

Uma, B., Swaminathan, T. N., Ayyaswamy, P. S., Eckmann, D. M., Radhakrishnan, R.

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.25 MB

english, 2011

13

Anomalous diffusion governed by a fractional diffusion equation and the electrical response of an electrolytic cell

Santoro, P. A., de Paula, J. L., Lenzi, E. K., Evangelista, L. R.

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 380 KB

english, 2011

14

First-principles calculations of 17O nuclear magnetic resonance chemical shielding in Pb(Zr1/2Ti1/2)O3 and Pb(Mg1/3Nb2/3)O3: Linear dependence on transition-metal/oxygen bond lengths

Pechkis, Daniel L., Walter, Eric J., Krakauer, Henry

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 457 KB

english, 2011

15

A single centre water splitting dye complex adsorbed on rutile TiO2(110): Photoemission, x-ray absorption, and optical spectroscopy

Weston, Matthew, Reade, Thomas J., Britton, Andrew J., Handrup, Karsten, Champness, Neil R., O'Shea, James N.

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.30 MB

english, 2011

16

Response to “Comment on ‘Isotope effects in liquid water by infrared spectroscopy. IV. No free OH groups in liquid water’” [J. Chem. Phys. 135, 117101 (2011)]

Max, Jean-Joseph, Chapados, Camille

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 425 KB

english, 2011

17

Decoupling charge transport from the structural dynamics in room temperature ionic liquids

Griffin, Philip, Agapov, Alexander L., Kisliuk, Alexander, Sun, Xiao-Guang, Dai, Sheng, Novikov, Vladimir N., Sokolov, Alexei P.

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 853 KB

english, 2011

18

Nonadiabatic quantum dynamics of C(1D)+H2→CH+H: Coupled-channel calculations including Renner-Teller and Coriolis terms

Defazio, Paolo, Bussery-Honvault, Béatrice, Honvault, Pascal, Petrongolo, Carlo

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.10 MB

english, 2011

19

The dissociative chemisorption of methane on Ni(100): Reaction path description of mode-selective chemistry

Jackson, Bret, Nave, Sven

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.46 MB

english, 2011

20

Chiral hide-and-seek: Retention of enantiomorphism in laser-induced nucleation of molten sodium chlorate

Ward, Martin R., Copeland, Gary W., Alexander, Andrew J.

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 717 KB

english, 2011

21

Valence anions of N-acetylproline in the gas phase: Computational and anion photoelectron spectroscopic studies

Chomicz, Lidia, Rak, Janusz, Paneth, Piotr, Sevilla, Michael, Ko, Yeon Jae, Wang, Haopeng, Bowen, Kit H.

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.50 MB

english, 2011

22

Comment on “Isotope effects in liquid water by infrared spectroscopy. IV. No free OH groups in liquid water” [J. Chem. Phys. 133, 164509 (2010)]

Riemenschneider, Julian, Ludwig, Ralf

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 199 KB

english, 2011

23

Thermodynamics of twisted DNA with solvent interaction

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 398 KB

english, 2011

24

Resonant two-photon ionization spectroscopy of jet-cooled OsN: 520–418 nm

Garcia, Maria A., Morse, Michael D.

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 545 KB

english, 2011

25

Formation and relaxation dynamics of iso-CH2Cl–I in cryogenic matrices

Preston, Thomas J., Dutta, Maitreya, Esselman, Brian J., Kalume, Aimable, George, Lisa, McMahon, Robert J., Reid, Scott A., Fleming Crim, F.

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 810 KB

english, 2011

26

Quantum and semiclassical theories for nonadiabatic transitions based on overlap integrals related to fast degrees of freedom

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.05 MB

english, 2011

27

Periodic force induced stabilization or destabilization of the denatured state of a protein

Ghosh, Pulak Kumar, Li, Mai Suan, Bag, Bidhan Chandra

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 383 KB

english, 2011

28

Consistent treatment of coherent and incoherent energy transfer dynamics using a variational master equation

McCutcheon, Dara P. S., Nazir, Ahsan

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 530 KB

english, 2011

29

Proton transport in a binary biomimetic solution revealed by molecular dynamics simulation

Liang, Chungwen, Jansen, Thomas L. C.

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.55 MB

english, 2011

30

Erratum: “One-dimensional assemblies of charged nanoparticles in water: A simulation study” [J. Chem. Phys. 130, 044701 (2009)]

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 139 KB

english, 2011

31

A quantum reaction dynamics study of the translational, vibrational, and rotational motion effects on the HD + H[sub 3][sup +] reaction

Meng, Fanbin, Wang, Tingting, Wang, Dunyou

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 303 KB

english, 2011

32

Multiple time scale molecular dynamics for fluids with orientational degrees of freedom. I. Microcanonical ensemble

Omelyan, Igor P., Kovalenko, Andriy

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 533 KB

english, 2011

33

Isotopic effect on the vibrational lifetime of the carbon-deuterium stretch excitation on graphene

Sakong, Sung, Kratzer, Peter

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 416 KB

english, 2011

34

Spectral characterization in a supersonic beam of neutral chlorophyll a evaporated from spinach leaves

Shafizadeh, N., Ha-Thi, M. H., Soep, B., Gaveau, M. A., Piuzzi, F., Pothier, C.

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 438 KB

english, 2011

35

Consistent assignment of the vibrations of monosubstituted benzenes

Gardner, Adrian M., Wright, Timothy G.

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 683 KB

english, 2011

36

Higher order diffusion Monte Carlo propagators for linear rotors as diffusion on a sphere: Development and application to O2@Hen

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.00 MB

english, 2011

37

Note: Second virial coefficient of the water-hydrogen complex from an explicitly correlated potential energy surface

Scribano, Yohann, Akin-Ojo, Omololu, Faure, Alexandre

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 94 KB

english, 2011

38

Geometrical structure and spin order of Gd13 cluster

Yuan, H. K., Chen, H., Kuang, A. L., Wu, B.

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.29 MB

english, 2011

39

Note: Single-ultraviolet-photon dissociation dynamics of CS[sub 2][sup +](X̃[sup 2]Π[sub g]) in 227–243 nm revealed by time-sliced velocity map imaging

Li, Jialin, Zhang, Cuimei, Zhang, Qun, Chen, Yang, Huang, Cunshun, Yang, Xueming

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 653 KB

english, 2011

40

Erratum: “Accurate ab initio potential energy curves for the classic Li–F ionic-covalent interaction by extrapolation to the complete basis set limit and modeling of the nonadiabatic coupling” [J. Chem. Phys. 131, 124128 (2009)]

Varandas, A. J. C.

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 94 KB

english, 2011

41

Influence of temperature on thymine-to-solvent vibrational energy transfer

West, Brantley A., Womick, Jordan M., Moran, Andrew M.

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.40 MB

english, 2011

42

Exploring the free energy surfaces of clusters using reconnaissance metadynamics

Tribello, Gareth A., Cuny, Jéro^me, Eshet, Hagai, Parrinello, Michele

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.48 MB

english, 2011

43

Erratum: “Calculation of converged rovibrational energies and partition function for methane using vibrational–rotational configuration interaction” [J. Chem. Phys. 121, 2071 (2004)]

Chakraborty, Arindam, Truhlar, Donald G., Bowman, Joel M., Carter, Stuart

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 372 KB

english, 2011

44

Producing translationally cold, ground-state CO molecules

Blokland, Janneke H., Riedel, Jens, Putzke, Stephan, Sartakov, Boris G., Groenenboom, Gerrit C., Meijer, Gerard

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 965 KB

english, 2011

45

Markov chain modeling of polymer translocation through pores

Mondaini, Felipe, Moriconi, L.

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 605 KB

english, 2011

46

Hydrogen bonded structure and dynamics of liquid-vapor interface of water-ammonia mixture: An ab initio molecular dynamics study

Chakraborty, Debashree, Chandra, Amalendu

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 650 KB

english, 2011

47

Erratum: “Transform and relax sampling for highly anisotropic systems: Application to protein domain motion and folding” [J. Chem. Phys. 135, 045101 (2011)]

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 355 KB

english, 2011

48

Efficient long-range collisional energy transfer between the E0g+(3P2) and D0u+(3P2) ion-pair states of I2, induced by H2O, observed using high-resolution Fourier transform emission spectroscopy

Ridley, Trevor, Lawley, Kenneth P., Donovan, Robert J., Ross, Amanda J.

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 578 KB

english, 2011

49

Monte-Carlo simulation of ternary blends of block copolymers and homopolymers

Pike, Darin Q., Müller, Marcus, de Pablo, Juan J.

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.74 MB

english, 2011

50

Fragmentation of singly charged adenine induced by neutral fluorine beam impact at 3 keV

Chen, L., Brédy, R., Bernard, J., Montagne, G., Allouche, A. R., Martin, S.

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.01 MB

english, 2011

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