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(2016, November) The Journal of Chemical Physics Vol. 145 (20) AIP Publishing

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Reference TypeJournal (issue)
JournalThe Journal of Chemical Physics
Year2016 (November)Volume145
Issue<   20   >
PublisherAIP Publishing
Mindat Ref. ID2387890Long-form Identifiermindat:1:5:2387890:9
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Full Reference(2016, November) The Journal of Chemical Physics Vol. 145 (20) AIP Publishing
Plain Text(2016, November) The Journal of Chemical Physics Vol. 145 (20) AIP Publishing
In(2016) The Journal of Chemical Physics Vol. 145. AIP Publishing

Contains

Werner, Hans-Joachim (2016) Communication: Multipole approximations of distant pair energies in local correlation methods with pair natural orbitals. The Journal of Chemical Physics, 145 (20). 201101pp. doi:10.1063/1.4968595
Ashbaugh, Henry S., Barnett, J. Wesley, Saltzman, Alexander, Langrehr, Mae E., Houser, Hayden (2016) Communication: Stiffening of dilute alcohol and alkane mixtures with water. The Journal of Chemical Physics, 145 (20). 201102pp. doi:10.1063/1.4971205
Wang, Chih-Wei, Hui, Kerwin, Chai, Jeng-Da (2016) Short- and long-range corrected hybrid density functionals with the D3 dispersion corrections. The Journal of Chemical Physics, 145 (20). 204101pp. doi:10.1063/1.4967814
Jackson, Nicholas E., Kohlstedt, Kevin L., Chen, Lin X., Ratner, Mark A. (2016) A n-vector model for charge transport in molecular semiconductors. The Journal of Chemical Physics, 145 (20). 204102pp. doi:10.1063/1.4967865
Hardy, Robert J. (2016) Atomistic formulas for local properties in systems with many-body interactions. The Journal of Chemical Physics, 145 (20). 204103pp. doi:10.1063/1.4967872
Marshall, Bennett D. (2016) On the cooperativity of association and reference energy scales in thermodynamic perturbation theory. The Journal of Chemical Physics, 145 (20). 204104pp. doi:10.1063/1.4967966
Liu, Jian (2016) A unified theoretical framework for mapping models for the multi-state Hamiltonian. The Journal of Chemical Physics, 145 (20). 204105pp. doi:10.1063/1.4967815
Welden, Alicia Rae, Rusakov, Alexander A., Zgid, Dominika (2016) Exploring connections between statistical mechanics and Green’s functions for realistic systems: Temperature dependent electronic entropy and internal energy from a self-consistent second-order Green’s function. The Journal of Chemical Physics, 145 (20). 204106pp. doi:10.1063/1.4967449
Dobson, John F., Savin, Andreas, Ángyån, Jånos G., Liu, Ru-Fen (2016) Spooky correlations and unusual van der Waals forces between gapless and near-gapless molecules. The Journal of Chemical Physics, 145 (20). 204107pp. doi:10.1063/1.4967959
Larsson, H. R., Hartke, B., Tannor, D. J. (2016) Efficient molecular quantum dynamics in coordinate and phase space using pruned bases. The Journal of Chemical Physics, 145 (20). 204108pp. doi:10.1063/1.4967432
Zhang, Hou-Dao, Qiao, Qin, Xu, Rui-Xue, Yan, YiJing (2016) Effects of Herzberg–Teller vibronic coupling on coherent excitation energy transfer. The Journal of Chemical Physics, 145 (20). 204109pp. doi:10.1063/1.4968031
Ding, Jin-Jin, Zhang, Hou-Dao, Wang, Yao, Xu, Rui-Xue, Zheng, Xiao, Yan, YiJing (2016) Minimum-exponents ansatz for molecular dynamics and quantum dissipation. The Journal of Chemical Physics, 145 (20). 204110pp. doi:10.1063/1.4967964
Yan, Yun-An (2016) Stochastic simulation of anharmonic dissipation. I. Linear response regime. The Journal of Chemical Physics, 145 (20). 204111pp. doi:10.1063/1.4967812
Desgranges, Caroline, Delhommelle, Jerome (2016) Free energy calculations along entropic pathways. I. Homogeneous vapor-liquid nucleation for atomic and molecular systems. The Journal of Chemical Physics, 145 (20). 204112pp. doi:10.1063/1.4968231
Pickup, Barry T., Fowler, Patrick W., Sciriha, Irene (2016) A HĂŒckel source-sink-potential theory of Pauli spin blockade in molecular electronic devices. The Journal of Chemical Physics, 145 (20). 204113pp. doi:10.1063/1.4967957
Womack, James C., Mardirossian, Narbe, Head-Gordon, Martin, Skylaris, Chris-Kriton (2016) Self-consistent implementation of meta-GGA functionals for the ONETEP linear-scaling electronic structure package. The Journal of Chemical Physics, 145 (20). 204114pp. doi:10.1063/1.4967960
Jagau, Thomas-C. (2016) Investigating tunnel and above-barrier ionization using complex-scaled coupled-cluster theory. The Journal of Chemical Physics, 145 (20). 204115pp. doi:10.1063/1.4967961
Nanda, Kaushik D., Krylov, Anna I. (2016) Static polarizabilities for excited states within the spin-conserving and spin-flipping equation-of-motion coupled-cluster singles and doubles formalism: Theory, implementation, and benchmarks. The Journal of Chemical Physics, 145 (20). 204116pp. doi:10.1063/1.4967860
Ma, Lina, Li, Xiantao, Liu, Chun (2016) The derivation and approximation of coarse-grained dynamics from Langevin dynamics. The Journal of Chemical Physics, 145 (20). 204117pp. doi:10.1063/1.4967936
Welsch, Ralph, Song, Kai, Shi, Qiang, Althorpe, Stuart C., Miller, Thomas F. (2016) Non-equilibrium dynamics from RPMD and CMD. The Journal of Chemical Physics, 145 (20). 204118pp. doi:10.1063/1.4967958
Garbacz, P., Buckingham, A. D. (2016) Chirality-sensitive nuclear magnetic resonance effects induced by indirect spin-spin coupling. The Journal of Chemical Physics, 145 (20). 204201pp. doi:10.1063/1.4967934
Zou, J., Wu, C., Robertson, W. D., Zhigilei, L. V., Miller, R. J. D. (2016) Molecular dynamics investigation of desorption and ion separation following picosecond infrared laser (PIRL) ablation of an ionic aqueous protein solution. The Journal of Chemical Physics, 145 (20). 204202pp. doi:10.1063/1.4967164
Semeria, Luca, Jansen, Paul, Merkt, Frédéric (2016) Precision measurement of the rotational energy-level structure of the three-electron molecule He2+. The Journal of Chemical Physics, 145 (20). 204301pp. doi:10.1063/1.4967256
Fortenberry, Ryan C. (2016) The rovibrational nature ofcis- andtrans-HNNS: A possible nitrogen molecule progenitor. The Journal of Chemical Physics, 145 (20). 204302pp. doi:10.1063/1.4968036
Nemchick, Deacon J., Cohen, Michael K., Vaccaro, Patrick H. (2016) Dual hydrogen-bonding motifs in complexes formed between tropolone and formic acid. The Journal of Chemical Physics, 145 (20). 204303pp. doi:10.1063/1.4967253
Wang, Bin-Bin, Han, Yong-Chang, Cong, Shu-Lin (2016) Role of sharp avoided crossings in short hyper-radial range in recombination of the cold 4He3 system. The Journal of Chemical Physics, 145 (20). 204304pp. doi:10.1063/1.4968030
Leicht, Daniel, Kaufmann, Matin, Schwan, Raffael, SchÀfer, Jan, Schwaab, Gerhard, Havenith, Martina (2016) Understanding the microsolvation of radicals: Infrared spectroscopy of benzyl radical water clusters. The Journal of Chemical Physics, 145 (20). 204305pp. doi:10.1063/1.4968214
Salzmann, Christoph G., Slater, Ben, Radaelli, Paolo G., Finney, John L., Shephard, Jacob J., Rosillo-Lopez, Martin, Hindley, James (2016) Detailed crystallographic analysis of the ice VI to ice XV hydrogen ordering phase transition. The Journal of Chemical Physics, 145 (20). 204501pp. doi:10.1063/1.4967167
Firaha, Dzmitry S., Thomas, Martin, HollĂłczki, Oldamur, Korth, Martin, Kirchner, Barbara (2016) Can dispersion corrections annihilate the dispersion-driven nano-aggregation of non-polar groups? An ab initio molecular dynamics study of ionic liquid systems. The Journal of Chemical Physics, 145 (20). 204502pp. doi:10.1063/1.4967861
Habasaki, Junko (2016) Molecular dynamics study of nano-porous materials—Enhancement of mobility of Li ions in lithium disilicate. The Journal of Chemical Physics, 145 (20). 204503pp. doi:10.1063/1.4967874
Kondratyuk, Nikolay D., Norman, Genri E., Stegailov, Vladimir V. (2016) Self-consistent molecular dynamics calculation of diffusion in higher n-alkanes. The Journal of Chemical Physics, 145 (20). 204504pp. doi:10.1063/1.4967873
Zhang, Y., Ashcraft, R., Mendelev, M.I., Wang, C. Z., Kelton, K. F. (2016) Experimental and molecular dynamics simulation study of structure of liquid and amorphous Ni62Nb38 alloy. The Journal of Chemical Physics, 145 (20). 204505pp. doi:10.1063/1.4968212
Andersson, Ove, Johari, G. P. (2016) Sub-Tg features of glasses formed by cooling glycerol under pressure – Additional incompatibility of vibrational with configurational states in the depressurized, high density glass. The Journal of Chemical Physics, 145 (20). 204506pp. doi:10.1063/1.4968019
Lesch, Volker, Montes-Campos, Hadriån, Méndez-Morales, Trinidad, Gallego, Luis Javier, Heuer, Andreas, Schröder, Christian, Varela, Luis M. (2016) Molecular dynamics analysis of the effect of electronic polarization on the structure and single-particle dynamics of mixtures of ionic liquids and lithium salts. The Journal of Chemical Physics, 145 (20). 204507pp. doi:10.1063/1.4968393
Sitta, Christoph E., Smallenburg, Frank, Wittkowski, Raphael, Löwen, Hartmut (2016) Hard rectangles near curved hard walls: Tuning the sign of the Tolman length. The Journal of Chemical Physics, 145 (20). 204508pp. doi:10.1063/1.4967876
Kolafa, Jiƙí (2016) Solubility of NaCl in water and its melting point by molecular dynamics in the slab geometry and a new BK3-compatible force field. The Journal of Chemical Physics, 145 (20). 204509pp. doi:10.1063/1.4968045
Ebadi, Mahsa, Brandell, Daniel, Araujo, C. Moyses (2016) Electrolyte decomposition on Li-metal surfaces from first-principles theory. The Journal of Chemical Physics, 145 (20). 204701pp. doi:10.1063/1.4967810
Turnbull, Matthew J., Vaccarello, Daniel, Yiu, Yun Mui, Sham, Tsun-Kong, Ding, Zhifeng (2016) Identifying barriers to charge-carriers in the bulk and surface regions of Cu2ZnSnS4nanocrystal films by x-ray absorption fine structures (XAFSs). The Journal of Chemical Physics, 145 (20). 204702pp. doi:10.1063/1.4967863
Joswiak, Mark N., Do, Ryan, Doherty, Michael F., Peters, Baron (2016) Energetic and entropic components of the Tolman length for mW and TIP4P/2005 water nanodroplets. The Journal of Chemical Physics, 145 (20). 204703pp. doi:10.1063/1.4967875
(2016) Laser-assisted field evaporation of metal oxides: A time-dependent density functional theory study. The Journal of Chemical Physics, 145 (20). 204704pp. doi:10.1063/1.4968213
Gil, Phwey S., Lacks, Daniel J. (2016) Effect of surfactant shape on solvophobicity and surface activity in alcohol-water systems. The Journal of Chemical Physics, 145 (20). 204705pp. doi:10.1063/1.4968211
Futera, Zdenek, English, Niall J. (2016) Oscillating electric-field effects on adsorbed-water at rutile- and anatase-TiO2 surfaces. The Journal of Chemical Physics, 145 (20). 204706pp. doi:10.1063/1.4967520
Lian, Cheng, Zhao, Shuangliang, Liu, Honglai, Wu, Jianzhong (2016) Time-dependent density functional theory for the charging kinetics of electric double layer containing room-temperature ionic liquids. The Journal of Chemical Physics, 145 (20). 204707pp. doi:10.1063/1.4968037
Makkos, Eszter, Kerridge, Andrew, Austin, Jonathan, Kaltsoyannis, Nikolas (2016) Ionic adsorption on the brucite (0001) surface: A periodic electrostatic embedded cluster method study. The Journal of Chemical Physics, 145 (20). 204708pp. doi:10.1063/1.4968035
Ghosal, Aishani, Cherayil, Binny J. (2016) Polymer extension under flow: Some statistical properties of the work distribution function. The Journal of Chemical Physics, 145 (20). 204901pp. doi:10.1063/1.4967962
Saadat, Amir, Khomami, Bamin (2016) A new bead-spring model for simulation of semi-flexible macromolecules. The Journal of Chemical Physics, 145 (20). 204902pp. doi:10.1063/1.4968020
Xia, Tian, Qin, Yaping, Huang, Yajiang, Huang, Ting, Xu, Jianhui, Li, Youbing (2016) Sequence control of phase separation and dewetting in PS/PVME blend thin films by changing molecular weight of PS. The Journal of Chemical Physics, 145 (20). 204903pp. doi:10.1063/1.4968556
Peschel, Astrid, Langhoff, Arne, Uhl, Eva, Dathathreyan, Aruna, Haindl, Susanne, Johannsmann, Diethelm, Reviakine, Ilya (2016) Lipid phase behavior studied with a quartz crystal microbalance: A technique for biophysical studies with applications in screening. The Journal of Chemical Physics, 145 (20). 204904pp. doi:10.1063/1.4968215
Nandi, Prithwish K., Futera, Zdenek, English, Niall J. (2016) Perturbation of hydration layer in solvated proteins by external electric and electromagnetic fields: Insights from non-equilibrium molecular dynamics. The Journal of Chemical Physics, 145 (20). 205101pp. doi:10.1063/1.4967774
Sappati, Subrahmanyam, Hassanali, Ali, Gebauer, Ralph, Ghosh, Prasenjit (2016) Nuclear quantum effects in a HIV/cancer inhibitor: The case of ellipticine. The Journal of Chemical Physics, 145 (20). 205102pp. doi:10.1063/1.4968046

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