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Volume 147; Issue 2

The Journal of Chemical Physics

Volume 147; Issue 2

1

Perspective: Outstanding theoretical questions in polymer-nanoparticle hybrids

Kumar, Sanat K., Ganesan, Venkat, Riggleman, Robert A.

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 24.13 MB

english, 2017

2

Exploring the driving forces behind the structural assembly of biphenylthiolates on Au(111)

Verwüster, Elisabeth, Wruss, Elisabeth, Zojer, Egbert, Hofmann, Oliver T.

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 11.10 MB

english, 2017

3

Dielectric and structural relaxation in water and some monohydric alcohols

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 1.23 MB

english, 2017

4

Global-density fluctuations in methane clathrate hydrates in externally applied electromagnetic fields

Waldron, Conor J., English, Niall J.

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 2.52 MB

english, 2017

5

Representations in neural network based empirical potentials

Cubuk, Ekin D., Malone, Brad D., Onat, Berk, Waterland, Amos, Kaxiras, Efthimios

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 6.34 MB

english, 2017

6

Distinguishing dynamical features of water inside protein hydration layer: Distribution reveals what is hidden behind the average

Mukherjee, Saumyak, Mondal, Sayantan, Bagchi, Biman

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 18.26 MB

english, 2017

7

Beyond mean-field approximations for accurate and computationally efficient models of on-lattice chemical kinetics

Pineda, M., Stamatakis, M.

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 1.28 MB

english, 2017

8

Communication: Theoretical study of HfF + cation to search for the T,P-odd interactions

Skripnikov, L. V.

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 343 KB

english, 2017

9

The e Πg3 state of C 2 : A pathway to dissociation

Welsh, B. A., Krechkivska, O., Nauta, K., Bacskay, G. B., Kable, S. H., Schmidt, T. W.

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 1.22 MB

english, 2017

10

Relation between CIDNP formed upon geminate and bulk recombination of radical pairs

Sosnovsky, Denis V., Morozova, Olga B., Yurkovskaya, Alexandra V., Ivanov, Konstantin L.

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 1.60 MB

english, 2017

11

Methane dissociation on Ni(111): A seven-dimensional to nine-dimensional quantum dynamics study

Shen, Xiangjian, Zhang, Zhaojun, Zhang, Dong H.

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 783 KB

english, 2017

12

Native point defects on hydrogen-passivated 4H–SiC (0001) surface and the effects on metal adsorptions

Wang, Tingting, Liu, Guiwu, Li, Yuanyuan, Hou, Haigang, Xu, Ziwei, Wang, Mingsong, Qiao, Guanjun

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 18.46 MB

english, 2017

13

Assessing the ability of DFT methods to describe static electron correlation effects: CO core level binding energies as a representative case

Pueyo Bellafont, Noèlia, Bagus, Paul S., Sousa, Carmen, Illas, Francesc

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 333 KB

english, 2017

14

Comparison of simulation and experimental results for a model aqueous tert-butanol solution

Overduin, S. D., Patey, G. N.

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 7.79 MB

english, 2017

15

Spectroscopic determination of the ground-state dissociation energy and isotopic shift of NaD

Chu, Chia-Ching, He, Wei-Fung, Lin, Rong-Sin, Li, Yin-Ji, Whang, Thou-Jen, Tsai, Chin-Chun

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 2.41 MB

english, 2017

16

Coupled cluster valence bond theory for open-shell systems with application to very long range strong correlation in a polycarbene dimer

Small, David W., Head-Gordon, Martin

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 886 KB

english, 2017

17

Ab initio interatomic potentials and the thermodynamic properties of fluids

Vlasiuk, Maryna, Sadus, Richard J.

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 3.60 MB

english, 2017

18

Diffusion and reaction pathways of water near fully hydrated TiO 2 surfaces from ab initio molecular dynamics

Agosta, Lorenzo, Brandt, Erik G., Lyubartsev, Alexander P.

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 13.08 MB

english, 2017

19

Three- and four-electron integrals involving Gaussian geminals: Fundamental integrals, upper bounds, and recurrence relations

Barca, Giuseppe M. J., Loos, Pierre-François

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 598 KB

english, 2017

20

Pressure in an exactly solvable model of active fluid

Marini Bettolo Marconi, Umberto, Maggi, Claudio, Paoluzzi, Matteo

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 795 KB

english, 2017

21

Erratum: “Distribution of distances between DNA barcode labels in nanochannels close to the persistence length” [J. Chem. Phys. 142, 064902 (2015)]

Reinhart, Wesley F., Reifenberger, Jeff G., Gupta, Damini, Muralidhar, Abhiram, Sheats, Julian, Cao, Han, Dorfman, Kevin D.

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 292 KB

english, 2017

22

Improved spatial separation of neutral molecules

Kienitz, Jens S., Długołęcki, Karol, Trippel, Sebastian, Küpper, Jochen

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 2.30 MB

english, 2017

23

Unveiling the nature of post-linear response Z-vector method for time-dependent density functional theory

Pastore, Mariachiara, Assfeld, Xavier, Mosconi, Edoardo, Monari, Antonio, Etienne, Thibaud

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 3.28 MB

english, 2017

24

Quantitative estimation of localization errors of 3 d transition metal pseudopotentials in diffusion Monte Carlo

Dzubak, Allison L., Krogel, Jaron T., Reboredo, Fernando A.

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 2.63 MB

english, 2017

25

Low-scaling first-order properties within second-order Møller-Plesset perturbation theory using Cholesky decomposed density matrices

Vogler, Sigurd, Ludwig, Martin, Maurer, Marina, Ochsenfeld, Christian

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 1.60 MB

english, 2017

26

An iterative method for hydrodynamic interactions in Brownian dynamics simulations of polymer dynamics

Miao, Linling, Young, Charles D., Sing, Charles E.

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 3.91 MB

english, 2017

27

Determination of onset temperature from the entropy for fragile to strong liquids

Banerjee, Atreyee, Nandi, Manoj Kumar, Sastry, Srikanth, Maitra Bhattacharyya, Sarika

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 626 KB

english, 2017

28

Nudged elastic band calculation of the binding potential for liquids at interfaces

Buller, Oleg, Tewes, Walter, Archer, Andrew J., Heuer, Andreas, Thiele, Uwe, Gurevich, Svetlana V.

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 502 KB

english, 2017

29

The effect of surface adsorption on tertiary structure formation in helical polymers

Williams, Matthew J., Bachmann, Michael

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 4.39 MB

english, 2017