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Volume 142; Issue 24

The Journal of Chemical Physics

Volume 142; Issue 24

1

Variance decomposition in stochastic simulators

Le Maître, O. P., Knio, O. M., Moraes, A.

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 3.09 MB

english, 2015

2

Parametrizing linear generalized Langevin dynamics from explicit molecular dynamics simulations

Gottwald, Fabian, Karsten, Sven, Ivanov, Sergei D., Kühn, Oliver

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.26 MB

english, 2015

3

Phase field modelling of strain induced crystal growth in an elastic matrix

Laghmach, Rabia, Candau, Nicolas, Chazeau, Laurent, Munch, Etienne, Biben, Thierry

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.80 MB

english, 2015

4

The interplay between dynamic heterogeneities and structure of bulk liquid water: A molecular dynamics simulation study

Demontis, Pierfranco, Gulín-González, Jorge, Masia, Marco, Sant, Marco, Suffritti, Giuseppe B.

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 3.25 MB

english, 2015

5

Accurate ab initio vibrational energies of methyl chloride

Owens, Alec, Yurchenko, Sergei N., Yachmenev, Andrey, Tennyson, Jonathan, Thiel, Walter

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.00 MB

english, 2015

6

Stability of micro-Cassie states on rough substrates

Guo, Zhenjiang, Liu, Yawei, Lohse, Detlef, Zhang, Xuehua, Zhang, Xianren

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 11.00 MB

english, 2015

7

Photoinduced reactions of both 2-formyl-2H-azirine and isoxazole: A theoretical study based on electronic structure calculations and nonadiabatic dynamics simulations

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 6.49 MB

english, 2015

8

Clathrate structure-type recognition: Application to hydrate nucleation and crystallisation

Lauricella, Marco, Meloni, Simone, Liang, Shuai, English, Niall J., Kusalik, Peter G., Ciccotti, Giovanni

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 7.45 MB

english, 2015

9

Ten new predicted covalent organic frameworks with strong optical response in the visible and near infrared

Yang, Li-Ming, Dornfeld, Matthew, Hui, Pik-Mai, Frauenheim, Thomas, Ganz, Eric

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 8.15 MB

english, 2015

10

An EQT-cDFT approach to determine thermodynamic properties of confined fluids

Mashayak, S. Y., Motevaselian, M. H., Aluru, N. R.

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 886 KB

english, 2015

11

Non-Newtonian behavior and molecular structure of Cooee bitumen under shear flow: A non-equilibrium molecular dynamics study

Lemarchand, Claire A., Bailey, Nicholas P., Todd, Billy D., Daivis, Peter J., Hansen, Jesper S.

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 2.04 MB

english, 2015

12

Adaptive resolution simulation of polarizable supramolecular coarse-grained water models

Zavadlav, Julija, Melo, Manuel N., Marrink, Siewert J., Praprotnik, Matej

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.86 MB

english, 2015

13

Fe2: As simple as a Herculean labour. Neutral (Fe2), cationic (Fe2+), and anionic (Fe2−) species

Kalemos, Apostolos

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.24 MB

english, 2015

14

An analytical equation of state for describing isotropic-nematic phase equilibria of Lennard-Jones chain fluids with variable degree of molecular flexibility

van Westen, Thijs, Oyarzún, Bernardo, Vlugt, Thijs J. H., Gross, Joachim

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 829 KB

english, 2015

15

Linear transformation of anharmonic molecular force constants between normal and Cartesian coordinates

Mackie, Cameron J., Candian, Alessandra, Huang, Xinchuan, Lee, Timothy J., Tielens, Alexander G. G. M.

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 608 KB

english, 2015

16

Communication: Direct tests of single-parameter aging

Hecksher, Tina, Olsen, Niels Boye, Dyre, Jeppe C.

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.61 MB

english, 2015

17

Selective encapsulation by Janus particles

Li, Wei, Ruth, Donovan, Gunton, James D., Rickman, Jeffrey M.

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 2.33 MB

english, 2015

18

Pressure-induced reversible phase transition in thiourea dioxide crystal

Wang, Qinglei, Yan, Tingting, Wang, Kai, Zhu, Hongyang, Cui, Qiliang, Zou, Bo

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 3.18 MB

english, 2015

19

Possible existence of two amorphous phases of d-mannitol related by a first-order transition

Zhu, Men, Wang, Jun-Qiang, Perepezko, John H., Yu, Lian

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 2.70 MB

english, 2015

20

Geometric and electronic structures of potassium-adsorbed rubrene complexes

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 5.55 MB

english, 2015

21

Photoelectron circular dichroism in the multiphoton ionization by short laser pulses. I. Propagation of single-active-electron wave packets in chiral pseudo-potentials

Artemyev, Anton N., Müller, Anne D., Hochstuhl, David, Demekhin, Philipp V.

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 2.56 MB

english, 2015

22

On the analysis and comparison of conformer-specific essential dynamics upon ligand binding to a protein

Grosso, Marcos, Kalstein, Adrian, Parisi, Gustavo, Roitberg, Adrian E., Fernandez-Alberti, Sebastian

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 6.17 MB

english, 2015

23

The temperature and size distribution of large water clusters from a non-equilibrium model

Gimelshein, N., Gimelshein, S., Pradzynski, C. C., Zeuch, T., Buck, U.

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.45 MB

english, 2015

24

Transition matrices and orbitals from reduced density matrix theory

Etienne, Thibaud

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 3.71 MB

english, 2015

25

Computing intramolecular charge and energy transfer rates using optimal modes

Yang, Xunmo, Bittner, Eric R.

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 3.32 MB

english, 2015

26

Perspective: Treating electron over-delocalization with the DFT+U method

Kulik, Heather J.

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.34 MB

english, 2015

27

Tuning interfacial thermal conductance of graphene embedded in soft materials by vacancy defects

Liu, Ying, Hu, Chongze, Huang, Jingsong, Sumpter, Bobby G., Qiao, Rui

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 3.18 MB

english, 2015

28

Thermoelectric energy recovery at ionic-liquid/electrode interface

Bonetti, Marco, Nakamae, Sawako, Huang, Bo Tao, Salez, Thomas J., Wiertel-Gasquet, Cécile, Roger, Michel

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 2.60 MB

english, 2015

29

Efficient preconditioning of the electronic structure problem in large scale ab initio molecular dynamics simulations

Schiffmann, Florian, VandeVondele, Joost

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 575 KB

english, 2015

30

Sub-Doppler infrared spectroscopy of propargyl radical (H 2 CCCH) in a slit supersonic expansion

Chang, Chih-Hsuan, Nesbitt, David J.

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.22 MB

english, 2015

31

Investigation of the CH 3 Cl + CN − reaction in water: Multilevel quantum mechanics/molecular mechanics study

Xu, Yulong, Zhang, Jingxue, Wang, Dunyou

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 2.99 MB

english, 2015

32

Communication: State-to-state dynamics of the Cl + H 2 O → HCl + OH reaction: Energy flow into reaction coordinate and transition-state control of product energy disposal

Zhao, Bin, Sun, Zhigang, Guo, Hua

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.01 MB

english, 2015

33

Accurate ab initio potential energy surface, thermochemistry, and dynamics of the F − + CH 3 F S N 2 and proton-abstraction reactions

Szabó, István, Telekes, Hajnalka, Czakó, Gábor

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 3.12 MB

english, 2015

34

On the ultrafast charge migration and subsequent charge directed reactivity in Cl⋯N halogen-bonded clusters following vertical ionization

Chandra, Sankhabrata, Periyasamy, Ganga, Bhattacharya, Atanu

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 13.28 MB

english, 2015

35

A model study of assisted adiabatic transfer of population in the presence of collisional dephasing

Masuda, Shumpei, Rice, Stuart A.

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 831 KB

english, 2015

36

The effect of Coulomb interactions on nonlinear thermovoltage and thermocurrent in quantum dots

Zimbovskaya, Natalya A.

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.54 MB

english, 2015

37

Ab initio intermolecular potential energy surface and thermophysical properties of nitrous oxide

Crusius, Johann-Philipp, Hellmann, Robert, Hassel, Egon, Bich, Eckard

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.47 MB

english, 2015

38

Beyond the electric-dipole approximation: A formulation and implementation of molecular response theory for the description of absorption of electromagnetic field radiation

List, Nanna Holmgaard, Kauczor, Joanna, Saue, Trond, Jensen, Hans Jørgen Aagaard, Norman, Patrick

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.72 MB

english, 2015

39

Chemical dynamics simulations of the monohydrated OH − (H 2 O) + CH 3 I reaction. Atomic-level mechanisms and comparison with experiment

Xie, Jing, Otto, Rico, Wester, Roland, Hase, William L.

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 5.50 MB

english, 2015

40

Structure, thermodynamic properties, and phase diagrams of few colloids confined in a spherical pore

Paganini, Iván E., Pastorino, Claudio, Urrutia, Ignacio

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 2.65 MB

english, 2015

41

Nonlinear dielectric response of polar liquids

Matyushov, Dmitry V.

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 397 KB

english, 2015

42

Electronic spectra of linear HC 5 H and cumulene carbene H 2 C 5

Steglich, Mathias, Fulara, Jan, Maity, Surajit, Nagy, Adam, Maier, John P.

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 662 KB

english, 2015

43

On the rejection-based algorithm for simulation and analysis of large-scale reaction networks

Thanh, Vo Hong, Zunino, Roberto, Priami, Corrado

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 631 KB

english, 2015

44

Application of a new ensemble conserving quantum dynamics simulation algorithm to liquid para -hydrogen and ortho -deuterium

Smith, Kyle K. G., Poulsen, Jens Aage, Nyman, Gunnar, Cunsolo, Alessandro, Rossky, Peter J.

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 3.79 MB

english, 2015

45

The multi-configurational time-dependent Hartree approach revisited

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 547 KB

english, 2015

46

Communication: Rotational excitation of HCl by H: Rigid rotor vs. reactive approaches

Lique, François

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 509 KB

english, 2015

47

Self-crowding induced phase separation in protein dispersions

Stegen, J., van der Schoot, P.

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 632 KB

english, 2015

48

Dynamic heterogeneity in crossover spin facilitated model of supercooled liquid and fractional Stokes-Einstein relation

Choi, Seo-Woo, Kim, Soree, Jung, YounJoon

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 565 KB

english, 2015

49

A generalized Derjaguin approximation for electrical-double-layer interactions at arbitrary separations

Schnitzer, Ory, Morozov, Matvey

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 724 KB

english, 2015

50

Publisher’s Note: “Impact of secondary structure and hydration water on the dielectric spectrum of poly-alanine and possible relation to the debate on slaved versus slaving water” [J. Chem. Phys. 142, 215104 (2015)]

Rinne, Klaus F., Schulz, Julius C. F., Netz, Roland R.

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 296 KB

english, 2015

51

Operational electrochemical stability of thiophene-thiazole copolymers probed by resonant Raman spectroscopy

Wade, Jessica, Wood, Sebastian, Beatrup, Daniel, Hurhangee, Michael, Bronstein, Hugo, McCulloch, Iain, Durrant, James R., Kim, Ji-Seon

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.66 MB

english, 2015

52

Cooling-rate dependence of kinetic and mechanical stabilities of simulated glasses

Staley, Hannah, Flenner, Elijah, Szamel, Grzegorz

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 863 KB

english, 2015

53

Erratum: “Interfaces of propylene carbonate” [J. Chem. Phys. 138, 114708 (2013)]

You, Xinli, Chaudhari, Mangesh I., Pratt, Lawrence R., Pesika, Noshir, Aritakula, Kalika M., Rick, Steven W.

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 419 KB

english, 2015

54

Fluids confined in wedges and by edges: From cluster integrals to thermodynamic properties referred to different regions

Urrutia, Ignacio

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 576 KB

english, 2015