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Volume 146; Issue 19

The Journal of Chemical Physics

Volume 146; Issue 19

1

On the calculations of the static electronic dipole (hyper)polarizability for the free and spatially confined H −

Chołuj, Marta, Bartkowiak, Wojciech, Naciążek, Paulina, Strasburger, Krzysztof

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 348 KB

english, 2017

2

Osmotic and diffusio-osmotic flow generation at high solute concentration. II. Molecular dynamics simulations

Yoshida, Hiroaki, Marbach, Sophie, Bocquet, Lydéric

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 3.64 MB

english, 2017

3

Role of quantum coherence in shaping the line shape of an exciton interacting with a spatially and temporally correlated bath

Dutta, Rajesh, Bagchi, Kaushik, Bagchi, Biman

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 4.49 MB

english, 2017

4

Osmotic and diffusio-osmotic flow generation at high solute concentration. I. Mechanical approaches

Marbach, Sophie, Yoshida, Hiroaki, Bocquet, Lydéric

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 835 KB

english, 2017

5

The fate of the tert-butyl radical in low-temperature autoignition reactions

Moore, Kevin B., Turney, Justin M., Schaefer, Henry F.

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 2.53 MB

english, 2017

6

Low-power broadband solid-state MAS NMR of 14 N

Pell, Andrew J., Sanders, Kevin J., Wegner, Sebastian, Pintacuda, Guido, Grey, Clare P.

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 1.47 MB

english, 2017

7

Reduced-cost linear-response CC2 method based on natural orbitals and natural auxiliary functions

Mester, Dávid, Nagy, Péter R., Kállay, Mihály

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 795 KB

english, 2017

8

Bjerrum pairs in ionic solutions: A Poisson-Boltzmann approach

Adar, Ram M., Markovich, Tomer, Andelman, David

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 648 KB

english, 2017

9

Prediction of many-electron wavefunctions using atomic potentials

Nazari, Fariba, Whitten, Jerry L.

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 329 KB

english, 2017

10

Dealing with the exponential wall in electronic structure calculations

Fulde, Peter, Stoll, Hermann

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 430 KB

english, 2017

11

Competition between weak OH⋯ π and CH⋯O hydrogen bonds: THz spectroscopy of the C 2 H 2 —H 2 O and C 2 H 4 —H 2 O complexes

Andersen, J., Heimdal, J., Nelander, B., Wugt Larsen, R.

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 1.73 MB

english, 2017

12

Conformation change of an isotactic poly ( N -isopropylacrylamide) membrane: Molecular dynamics

Adroher-Benítez, Irene, Moncho-Jordá, Arturo, Odriozola, Gerardo

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 12.72 MB

english, 2017

13

Conformations and orientational ordering of semiflexible polymers in spherical confinement

Milchev, Andrey, Egorov, Sergei A., Nikoubashman, Arash, Binder, Kurt

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 8.19 MB

english, 2017

14

Insight into electric field-induced rupture mechanism of water-in-toluene emulsion films from a model system

Dimova, Desislava, Pisov, Stoyan, Panchev, Nikolay, Nedyalkova, Miroslava, Madurga, Sergio, Proykova, Ana

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 13.88 MB

english, 2017

15

Gas phase anion photoelectron spectroscopy and theoretical investigation of gold acetylide species

Wang, Peng, Zhang, Wenjing, Xu, Xi-Ling, Yuan, Jinyun, Xu, Hong-Guang, Zheng, Weijun

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 11.29 MB

english, 2017

16

Gauge invariant theory for super high resolution Raman images

Duan, Sai, Tian, Guangjun, Xie, Zhen, Luo, Yi

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 11.20 MB

english, 2017

17

Core-valence stockholder AIM analysis and its connection to nonadiabatic effects in small molecules

Amaral, Paulo H. R., Mohallem, José R.

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 627 KB

english, 2017

18

Super- and sub-Lorentzian effects in the Ar-broadened line wings of HCl gas

Tran, Ha, Li, Gang, Ebert, Volker, Hartmann, Jean-Michel

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 3.18 MB

english, 2017

19

Resonance tunneling electron-vibrational spectroscopy of polyoxometalates

Dalidchik, F. I., Kovalevskii, S. A., Balashov, E. M.

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 2.53 MB

english, 2017

20

Isotactic poly(4-methyl-1-pentene) melt as a porous liquid: Reduction of compressibility due to penetration of pressure medium

Chiba, Ayano, Inui, Masanori, Kajihara, Yukio, Fuchizaki, Kazuhiro, Akiyama, Ryo

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 1.83 MB

english, 2017

21

Preferential binding effects on protein structure and dynamics revealed by coarse-grained Monte Carlo simulation

Pandey, R. B., Jacobs, D. J., Farmer, B. L.

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 6.06 MB

english, 2017

22

Uncertainty quantification and propagation of errors of the Lennard-Jones 12-6 parameters for n -alkanes

Messerly, Richard A., Knotts, Thomas A., Wilding, W. Vincent

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 7.50 MB

english, 2017

23

An assessment of low-lying excitation energies and triplet instabilities of organic molecules with an ab initio Bethe-Salpeter equation approach and the Tamm-Dancoff approximation

Rangel, Tonatiuh, Hamed, Samia M., Bruneval, Fabien, Neaton, Jeffrey B.

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 2.25 MB

english, 2017

24

Partial hydrodynamic representation of quantum molecular dynamics

Gu, Bing, Franco, Ignacio

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 502 KB

english, 2017

25

Estimating thermodynamic expectations and free energies in expanded ensemble simulations: Systematic variance reduction through conditioning

Athènes, Manuel, Terrier, Pierre

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 3.72 MB

english, 2017

26

14 N NQR lineshape in nanocrystals: An ab initio investigation of urea

Gregorovič, Alan

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 1.37 MB

english, 2017

27

Inhomogeneous fluid of penetrable-spheres: Application of the random phase approximation

Xiang, Yan, Frydel, Derek

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 589 KB

english, 2017

28

Correlated matrix-fluctuation-mediated activated transport of dilute penetrants in glass-forming liquids and suspensions

Zhang, Rui, Schweizer, Kenneth S.

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 1.60 MB

english, 2017

29

Highly excited electronic image states of metallic nanorings

Fey, Christian, Jabusch, Henrik, Knörzer, Johannes, Schmelcher, Peter

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 5.23 MB

english, 2017

30

Ab initio study of the neutral and anionic alkali and alkaline earth hydroxides: Electronic structure and prospects for sympathetic cooling of OH −

Kas, Milaim, Loreau, Jérôme, Liévin, Jacques, Vaeck, Nathalie

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 3.15 MB

english, 2017

31

Molecular adsorption at electrolyte/α-Al 2 O 3 interface of aluminum electrolytic capacitor revealed by sum frequency vibrational spectroscopy

Jia, Ming, Hu, Xiaoyu, Liu, Jin, Liu, Yexiang, Ai, Liang

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 8.04 MB

english, 2017

32

Single-molecule spin orientation control by an electric field

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 929 KB

english, 2017

33

Mechanisms of resonant low frequency Raman scattering from metallic nanoparticle Lamb modes

Girard, A., Lermé, J., Gehan, H., Margueritat, J., Mermet, A.

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 2.71 MB

english, 2017

34

Structural and dynamic inhomogeneities induced by curvature gradients in elliptic colloidal halos of paramagnetic particles

Ramírez-Garza, O. A., Méndez-Alcaraz, J. M., González-Mozuelos, P.

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 741 KB

english, 2017

35

The electron shuffle: Cerium influences samarium 4f orbital occupancy in heteronuclear Ce–Sm oxide clusters

Kafader, Jared O., Topolski, Josey E., Marrero-Colon, Vicmarie, Iyengar, Srinivasan S., Jarrold, Caroline Chick

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 5.45 MB

english, 2017

36

Systematically expanding nondirect product bases within the pruned multi-configuration time-dependent Hartree (MCTDH) method: A comparison with multi-layer MCTDH

Wodraszka, Robert, Carrington, Tucker

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 588 KB

english, 2017

37

Sub-Doppler infrared spectroscopy of CH2OH radical in a slit supersonic jet: Vibration-rotation-tunneling dynamics in the symmetric CH stretch manifold

Schuder, Michael D., Wang, Fang, Chang, Chih-Hsuan, Nesbitt, David J.

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 5.98 MB

english, 2017

38

Nanoscopic length scale dependence of hydrogen bonded molecular associates’ dynamics in methanol

Bertrand, C. E., Self, J. L., Copley, J. R. D., Faraone, A.

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 2.34 MB

english, 2017

39

On the accuracy of one- and two-particle solvation entropies

Irwin, Benedict W. J., Huggins, David J.

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 661 KB

english, 2017

40

Erratum: “Long-range orientation correlation in dipolar liquids probed by hyper-Rayleigh scattering” [J. Chem. Phys. 143, 134503 (2015)]

Shelton, David P.

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 216 KB

english, 2017

41

Publisher’s Note: “A tunable electronic beam splitter realized with crossed graphene nanoribbons” [J. Chem. Phys. 146, 092318 (2017)]

Brandimarte, Pedro, Engelund, Mads, Papior, Nick, Garcia-Lekue, Aran, Frederiksen, Thomas, Sánchez-Portal, Daniel

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 206 KB

english, 2017