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Volume 143; Issue 8

The Journal of Chemical Physics

Volume 143; Issue 8

1

Site specific atomic polarizabilities in endohedral fullerenes and carbon onions

Zope, Rajendra R., Bhusal, Shusil, Basurto, Luis, Baruah, Tunna, Jackson, Koblar

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 3.41 MB

english, 2015

2

Communication: Conductivity enhancement in plastic-crystalline solid-state electrolytes

Geirhos, K., Lunkenheimer, P., Michl, M., Reuter, D., Loidl, A.

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.83 MB

english, 2015

3

Quantum-mechanical approach to predissociation of water dimers in the vibrational adiabatic representation: Importance of channel interactions

Mineo, H., Niu, Y. L., Kuo, J. L., Lin, S. H., Fujimura, Y.

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.74 MB

english, 2015

4

Facile chemical synthesis, electromagnetic response, and enhanced microwave absorption of cobalt powders with controllable morphologies

Wen, S. L., Liu, Y., Zhao, X. C.

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 3.74 MB

english, 2015

5

Kinetic stability and heat capacity of vapor-deposited glasses of o-terphenyl

Whitaker, Katherine R., Tylinski, M., Ahrenberg, Mathias, Schick, Christoph, Ediger, M. D.

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.60 MB

english, 2015

6

On the field-induced switching of molecular organization in a biaxial nematic cell and its relaxation

Ricci, Matteo, Berardi, Roberto, Zannoni, Claudio

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 6.14 MB

english, 2015

7

Microscopic theory of cooperative spin crossover: Interaction of molecular modes with phonons

Palii, Andrew, Ostrovsky, Serghei, Reu, Oleg, Tsukerblat, Boris, Decurtins, Silvio, Liu, Shi-Xia, Klokishner, Sophia

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.70 MB

english, 2015

8

Quartic force field-derived vibrational frequencies and spectroscopic constants for the isomeric pair SNO and OSN and isotopologues

Fortenberry, Ryan C., Francisco, Joseph S.

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 582 KB

english, 2015

9

Full-dimensional, high-level ab initio potential energy surfaces for H2(H2O) and H2(H2O)2 with application to hydrogen clathrate hydrates

Homayoon, Zahra, Conte, Riccardo, Qu, Chen, Bowman, Joel M.

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 2.07 MB

english, 2015

10

Ion-molecule reaction dynamics: Velocity map imaging studies of N+ and O+ with CD3OD

Pei, Linsen, Farrar, James M.

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.88 MB

english, 2015

11

Study of morphology effects on magnetic interactions and band gap variations for 3d late transition metal bi-doped ZnO nanostructures by hybrid DFT calculations

Datta, Soumendu, Kaphle, Gopi Chandra, Baral, Sayan, Mookerjee, Abhijit

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 2.63 MB

english, 2015

12

Enhancing photocatalysis in SrTiO3 by using Ag nanoparticles: A two-step excitation model for surface plasmon-enhanced photocatalysis

Ma, Lei, Sun, Tao, Cai, Hua, Zhou, Zhi-Quan, Sun, Jian, Lu, Ming

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 6.46 MB

english, 2015

13

A general ansatz for constructing quasi-diabatic states in electronically excited aggregated systems

Liu, Wenlan, Lunkenheimer, Bernd, Settels, Volker, Engels, Bernd, Fink, Reinhold F., Köhn, Andreas

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 2.53 MB

english, 2015

14

Self-organized target and spiral patterns through the “coffee ring” effect

Chen, Yong-Jun, Suzuki, Kosuke, Yoshikawa, Kenichi

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 6.44 MB

english, 2015

15

Communication: Activation energy of tension-induced pore formation in lipid membranes

Karal, Mohammad Abu Sayem, Yamazaki, Masahito

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 652 KB

english, 2015

16

Efficient algorithms for Hirshfeld-I charges

Finzel, Kati, Martín Pendás, Ángel, Francisco, Evelio

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 709 KB

english, 2015

17

Intrachain exciton dynamics in conjugated polymer chains in solution

Tozer, Oliver Robert, Barford, William

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.21 MB

english, 2015

18

Pattern formation in binary fluid mixtures induced by short-range competing interactions

Bores, Cecilia, Lomba, Enrique, Perera, Aurélien, Almarza, Noé G.

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 8.02 MB

english, 2015

19

Modeling high-temperature diffusion of gases in micro and mesoporous amorphous carbon

Ranganathan, Raghavan, Rokkam, Srujan, Desai, Tapan, Keblinski, Pawel, Cross, Peter, Burnes, Richard

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 10.22 MB

english, 2015

20

The ground-state potential energy curve of the radium dimer from relativistic coupled cluster calculations

Teodoro, Tiago Quevedo, Haiduke, Roberto Luiz Andrade, Dammalapati, Umakanth, Knoop, Steven, Visscher, Lucas

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 296 KB

english, 2015

21

The Raspberry model for hydrodynamic interactions revisited. II. The effect of confinement

de Graaf, Joost, Peter, Toni, Fischer, Lukas P., Holm, Christian

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.27 MB

english, 2015

22

Quantum Monte Carlo calculation of the binding energy of the beryllium dimer

Deible, Michael J., Kessler, Melody, Gasperich, Kevin E., Jordan, Kenneth D.

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 461 KB

english, 2015

23

Electronic spectra from TDDFT and machine learning in chemical space

Ramakrishnan, Raghunathan, Hartmann, Mia, Tapavicza, Enrico, von Lilienfeld, O. Anatole

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 620 KB

english, 2015

24

Water orientation at hydrophobic interfaces

Strazdaite, Simona, Versluis, Jan, Bakker, Huib J.

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 2.08 MB

english, 2015

25

An energy decomposition analysis for second-order Møller–Plesset perturbation theory based on absolutely localized molecular orbitals

Thirman, Jonathan, Head-Gordon, Martin

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 2.26 MB

english, 2015

26

Hard-sphere melting and crystallization with event-chain Monte Carlo

Isobe, Masaharu, Krauth, Werner

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 2.43 MB

english, 2015

27

Improving intermolecular interactions in DFTB3 using extended polarization from chemical-potential equalization

Christensen, Anders S., Elstner, Marcus, Cui, Qiang

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 560 KB

english, 2015

28

Rotation of methane molecules in dimers and small clusters

Hoshina, Hiromichi, Skvortsov, Dmitri, Slipchenko, Mikhail N., Sartakov, Boris G., Vilesov, Andrey F.

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.13 MB

english, 2015

29

Mode-coupling approach for the slow dynamics of a liquid on a spherical substrate

Vest, Julien-Piera, Tarjus, Gilles, Viot, Pascal

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 878 KB

english, 2015

30

Suspensions of polymer-grafted nanoparticles with added polymers—Structure and effective pair-interactions

Chandran, Sivasurender, Saw, Shibu, Kandar, A. K., Dasgupta, C., Sprung, M., Basu, J. K.

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 3.34 MB

english, 2015

31

W-band EPR studies of high-spin nitrenes with large spin-orbit contribution to zero-field splitting

Akimov, Alexander, Masitov, Artem, Korchagin, Denis, Chapyshev, Sergei, Misochko, Eugenii, Savitsky, Anton

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.23 MB

english, 2015

32

A complete description of tunnelling using direct quantum dynamics simulation: Salicylaldimine proton transfer

Polyak, Iakov, Allan, Charlotte S. M., Worth, Graham A.

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.11 MB

english, 2015

33

Correlation between dynamic slowing down and local icosahedral ordering in undercooled liquid Al 80 Ni 20 alloy

Jakse, N., Pasturel, A.

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.63 MB

english, 2015

34

Theory of bi-molecular association dynamics in 2D for accurate model and experimental parameterization of binding rates

Yogurtcu, Osman N., Johnson, Margaret E.

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 3.52 MB

english, 2015

35

Proton disorder in cubic ice: Effect on the electronic and optical properties

Garbuio, Viviana, Cascella, Michele, Kupchak, Igor, Pulci, Olivia, Seitsonen, Ari Paavo

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 2.01 MB

english, 2015

36

Electronic spectra of oxygen containing polycyclic hydrocarbon cations and the protonated analogues

Chakraborty, Arghya, Fulara, Jan, Maier, John P.

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.41 MB

english, 2015

37

A new approach to the problem of bulk-mediated surface diffusion

Berezhkovskii, Alexander M., Dagdug, Leonardo, Bezrukov, Sergey M.

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 519 KB

english, 2015

38

Auxiliary matrix formalism for interaction representation transformations, optimal control, and spin relaxation theories

Goodwin, D. L., Kuprov, Ilya

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 696 KB

english, 2015

39

Calculation of P,T-odd interaction constant of PbF using Z-vector method in the relativistic coupled-cluster framework

Sasmal, Sudip, Pathak, Himadri, Nayak, Malaya K., Vaval, Nayana, Pal, Sourav

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 408 KB

english, 2015

40

Relationship between structure and dynamics in liquid Al 1− x Ni x alloys

Jakse, N., Pasturel, A.

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 868 KB

english, 2015

41

A theoretical method to compute sequence dependent configurational properties in charged polymers and proteins

Sawle, Lucas, Ghosh, Kingshuk

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.14 MB

english, 2015

42

Direct observation of critical adsorption on colloidal particles

Bertrand, C. E., Godfrin, P. D., Liu, Y.

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 552 KB

english, 2015

43

Microphase separation in polydisperse rod-rod diblock copolymer melt

Aliev, M. A., Kuzminyh, N. Yu.

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 2.02 MB

english, 2015

44

Probing cis-trans isomerization in the S 1 state of C 2 H 2 via H-atom action and hot band-pumped IR-UV double resonance spectroscopies

Changala, P. Bryan, Baraban, Joshua H., Merer, Anthony J., Field, Robert W.

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 586 KB

english, 2015

45

The raspberry model for hydrodynamic interactions revisited. I. Periodic arrays of spheres and dumbbells

Fischer, Lukas P., Peter, Toni, Holm, Christian, de Graaf, Joost

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 2.64 MB

english, 2015

46

Energy error bars in direct configuration interaction iteration sequence

Tóth, Zsuzsanna, Szabados, Ágnes

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 420 KB

english, 2015

47

Construction of exchange repulsion in terms of the wave functions at QM/MM boundary region

Takahashi, Hideaki, Umino, Satoru, Morita, Akihiro

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.47 MB

english, 2015

48

Thermal weights for semiclassical vibrational response functions

Moberg, Daniel R., Alemi, Mallory, Loring, Roger F.

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.01 MB

english, 2015

49

Communication: Test of quantum chemistry in vibrationally hot hydrogen molecules

Niu, M. L., Salumbides, E. J., Ubachs, W.

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.89 MB

english, 2015

50

Uniform electron gases. III. Low-density gases on three-dimensional spheres

Agboola, Davids, Knol, Anneke L., Gill, Peter M. W., Loos, Pierre-François

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 673 KB

english, 2015

51

Large-scale epitaxial growth kinetics of graphene: A kinetic Monte Carlo study

Jiang, Huijun, Hou, Zhonghuai

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 2.36 MB

english, 2015

52

The geometry of generalized force matching and related information metrics in coarse-graining of molecular systems

Kalligiannaki, Evangelia, Harmandaris, Vagelis, Katsoulakis, Markos A., Plecháč, Petr

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1001 KB

english, 2015

53

Properties of aqueous nitrate and nitrite from x-ray absorption spectroscopy

Smith, Jacob W., Lam, Royce K., Shih, Orion, Rizzuto, Anthony M., Prendergast, David, Saykally, Richard J.

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 4.59 MB

english, 2015

54

Adsorption energies and prefactor determination for CH 3 OH adsorption on graphite

Doronin, M., Bertin, M., Michaut, X., Philippe, L., Fillion, J.-H.

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.39 MB

english, 2015

55

Vibrational energy levels of the simplest Criegee intermediate (CH 2 OO) from full-dimensional Lanczos, MCTDH, and MULTIMODE calculations

Yu, Hua-Gen, Ndengue, Steve, Li, Jun, Dawes, Richard, Guo, Hua

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 2.06 MB

english, 2015

56

The effect of chemical structure on the stability of physical vapor deposited glasses of 1,3,5-triarylbenzene

Liu, Tianyi, Cheng, Kevin, Salami-Ranjbaran, Elmira, Gao, Feng, Li, Chen, Tong, Xiao, Lin, Yi-Chih, Zhang, Yue, Zhang, William, Klinge, Lindsey, Walsh, Patrick J., Fakhraai, Zahra

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 4.46 MB

english, 2015

57

Exact kinetic energy enables accurate evaluation of weak interactions by the FDE-vdW method

Sinha, Debalina, Pavanello, Michele

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 748 KB

english, 2015

58

Multiple external field effects on diffusion-limited reversible reactions for a geminate pair with no interparticle interactions

Reigh, Shang Yik

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.29 MB

english, 2015

59

Density-functional approach to the three-body dispersion interaction based on the exchange dipole moment

Proynov, Emil, Liu, Fenglai, Gan, Zhengting, Wang, Matthew, Kong, Jing

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 2.38 MB

english, 2015

60

Bayesian parametrization of coarse-grain dissipative dynamics models

Dequidt, Alain, Solano Canchaya, Jose G.

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 922 KB

english, 2015