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(2014, August) The Journal of Chemical Physics Vol. 141 (7) AIP Publishing

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Reference TypeJournal (issue)
JournalThe Journal of Chemical Physics
Year2014 (August)Volume141
Issue<   7   >
PublisherAIP Publishing
Mindat Ref. ID2374736Long-form Identifiermindat:1:5:2374736:2
GUID0
Full Reference(2014, August) The Journal of Chemical Physics Vol. 141 (7) AIP Publishing
Plain Text(2014, August) The Journal of Chemical Physics Vol. 141 (7) AIP Publishing
In(2014) The Journal of Chemical Physics Vol. 141. AIP Publishing

Contains

Shang, C., Wales, D. J. (2014) Communication: Optimal parameters for basin-hopping global optimization based on Tsallis statistics. The Journal of Chemical Physics, 141 (7). 71101pp. doi:10.1063/1.4893344
Rumberger, Brant, Bennett, Mackenzie, Zhang, Jingyun, Dura, J. A., Israeloff, N. E. (2014) Communication: Nanoscale ion fluctuations in Nafion polymer electrolyte. The Journal of Chemical Physics, 141 (7). 71102pp. doi:10.1063/1.4892875
Wilhelmsen, Øivind, Bedeaux, Dick, Kjelstrup, Signe, Reguera, David (2014) Communication: Superstabilization of fluids in nanocontainers. The Journal of Chemical Physics, 141 (7). 71103pp. doi:10.1063/1.4893701
Qi, Kai, Bachmann, Michael (2014) Autocorrelation study of the Θ transition for a coarse-grained polymer model. The Journal of Chemical Physics, 141 (7). 74101pp. doi:10.1063/1.4891800
Sepehri, Aliasghar, Loeffler, Troy D., Chen, Bin (2014) Improving the efficiency of configurational-bias Monte Carlo: A density-guided method for generating bending angle trials for linear and branched molecules. The Journal of Chemical Physics, 141 (7). 74102pp. doi:10.1063/1.4892640
Klenin, Konstantin V. (2014) Efficient calculation of rate constants: Downhill versus uphill sampling. The Journal of Chemical Physics, 141 (7). 74103pp. doi:10.1063/1.4892565
Motz, T., Schmid, G., Hänggi, P., Reguera, D., Rubí, J. M. (2014) Optimizing the performance of the entropic splitter for particle separation. The Journal of Chemical Physics, 141 (7). 74104pp. doi:10.1063/1.4892615
Mai, Sebastian, Müller, Thomas, Plasser, Felix, Marquetand, Philipp, Lischka, Hans, González, Leticia (2014) Perturbational treatment of spin-orbit coupling for generally applicable high-level multi-reference methods. The Journal of Chemical Physics, 141 (7). 74105pp. doi:10.1063/1.4892060
Richardson, Jeremy O., Thoss, Michael (2014) Non-oscillatory flux correlation functions for efficient nonadiabatic rate theory. The Journal of Chemical Physics, 141 (7). 74106pp. doi:10.1063/1.4892865
Harbola, Upendra, Agarwalla, Bijay Kumar, Mukamel, Shaul (2014) Frequency-domain stimulated and spontaneous light emission signals at molecular junctions. The Journal of Chemical Physics, 141 (7). 74107pp. doi:10.1063/1.4892108
Fantoni, Riccardo, Pastore, Giorgio (2014) Wertheim and Bjerrum-Tani-Henderson theories for associating fluids: A critical assessment. The Journal of Chemical Physics, 141 (7). 74108pp. doi:10.1063/1.4892878
Pintus, Alberto M., Gabrieli, Andrea, Pazzona, Federico G., Demontis, Pierfranco, Suffritti, Giuseppe B. (2014) A coarse-grained method based on the analysis of short molecular dynamics trajectories for the simulation of non-Markovian dynamics of molecules adsorbed in microporous materials. The Journal of Chemical Physics, 141 (7). 74109pp. doi:10.1063/1.4890743
Bellucci, Michael A., Trout, Bernhardt L. (2014) Bézier curve string method for the study of rare events in complex chemical systems. The Journal of Chemical Physics, 141 (7). 74110pp. doi:10.1063/1.4893216
Sokolov, Alexander Yu., Schaefer, Henry F., Kutzelnigg, Werner (2014) Density cumulant functional theory from a unitary transformation: N-representability, three-particle correlation effects, and application to O4+. The Journal of Chemical Physics, 141 (7). 74111pp. doi:10.1063/1.4892946
Wcisło, P., Tran, H., Kassi, S., Campargue, A., Thibault, F., Ciuryło, R. (2014) Velocity-changing collisions in pure H2 and H2-Ar mixture. The Journal of Chemical Physics, 141 (7). 74301pp. doi:10.1063/1.4892414
Smith, Mica C., Ting, Wei-Lun, Chang, Chun-Hung, Takahashi, Kaito, Boering, Kristie A., Lin, Jim Jr-Min (2014) UV absorption spectrum of the C2 Criegee intermediate CH3CHOO. The Journal of Chemical Physics, 141 (7). 74302pp. doi:10.1063/1.4892582
Berg, Matthias, Accardi, Antonio, Paulus, Beate, Schmidt, Burkhard (2014) Rotationally adiabatic pair interactions of para- and ortho-hydrogen with the halogen molecules F2, Cl2, and Br2. The Journal of Chemical Physics, 141 (7). 74303pp. doi:10.1063/1.4892599
Bhaskaran-Nair, Kiran, Kowalski, Karol, Moreno, Juana, Jarrell, Mark, Shelton, William A. (2014) Equation of motion coupled cluster methods for electron attachment and ionization potential in fullerenes C60and C70. The Journal of Chemical Physics, 141 (7). 74304pp. doi:10.1063/1.4891934
Saha, Arjun, Raghavachari, Krishnan (2014) Electronic structures and water reactivity of mixed metal sulfide cluster anions. The Journal of Chemical Physics, 141 (7). 74305pp. doi:10.1063/1.4892671
Blair, Shamus A., Thakkar, Ajit J. (2014) Relating polarizability to volume, ionization energy, electronegativity, hardness, moments of momentum, and other molecular properties. The Journal of Chemical Physics, 141 (7). 74306pp. doi:10.1063/1.4893178
Antol, Ivana, Glasovac, Zoran, Crespo-Otero, Rachel, Barbatti, Mario (2014) Guanidine and guanidinium cation in the excited state—theoretical investigation. The Journal of Chemical Physics, 141 (7). 74307pp. doi:10.1063/1.4892569
Velasco, A. M., Lavín, C., Dolgounitcheva, O., Ortiz, J. V. (2014) Excitation energies, photoionization cross sections, and asymmetry parameters of the methyl and silyl radicals. The Journal of Chemical Physics, 141 (7). 74308pp. doi:10.1063/1.4892584
Poterya, V., Lengyel, J., Pysanenko, A., Svrčková, P., Fárník, M. (2014) Imaging of hydrogen halides photochemistry on argon and ice nanoparticles. The Journal of Chemical Physics, 141 (7). 74309pp. doi:10.1063/1.4892585
Liu, Rui, Wang, Fengyan, Jiang, Bin, Czakó, Gábor, Yang, Minghui, Liu, Kopin, Guo, Hua (2014) Rotational mode specificity in the Cl + CHD3 → HCl + CD3 reaction. The Journal of Chemical Physics, 141 (7). 74310pp. doi:10.1063/1.4892598
Picconi, David, Grebenshchikov, Sergy Yu. (2014) Signatures of a conical intersection in photofragment distributions and absorption spectra: Photodissociation in the Hartley band of ozone. The Journal of Chemical Physics, 141 (7). 74311pp. doi:10.1063/1.4892919
Garcia-Muller, Pablo L., Hernandez, Rigoberto, Benito, R. M., Borondo, F. (2014) The role of the CN vibration in the activated dynamics of LiNC⇌LiCN isomerization in an argon solvent at high temperatures. The Journal of Chemical Physics, 141 (7). 74312pp. doi:10.1063/1.4892921
Sánchez-González, R., Eveland, W. D., West, N. A., Mai, C. L. N., Bowersox, R. D. W., North, S. W. (2014) Low-temperature collisional quenching of NO A2Σ+(v′ = 0) by NO(X2Π) and O2 between 34 and 109 K. The Journal of Chemical Physics, 141 (7). 74313pp. doi:10.1063/1.4892980
Jones, D. B., da Silva, G. B., Neves, R. F. C., Duque, H. V., Chiari, L., de Oliveira, E. M., Lopes, M. C. A., da Costa, R. F., Varella, M. T. do N., Bettega, M. H. F., Lima, M. A. P., Brunger, M. J. (2014) An experimental and theoretical investigation into the excited electronic states of phenol. The Journal of Chemical Physics, 141 (7). 74314pp. doi:10.1063/1.4893116
Głaz, Waldemar, Bancewicz, Tadeusz, Godet, Jean-Luc, Gustafsson, Magnus, Maroulis, George, Haskopoulos, Anastasios (2014) Intermolecular polarizabilities in H2-rare-gas mixtures (H2–He, Ne, Ar, Kr, Xe): Insight from collisional isotropic spectral properties. The Journal of Chemical Physics, 141 (7). 74315pp. doi:10.1063/1.4892864
Yan, J. Y., Overduin, S. D., Patey, G. N. (2014) Understanding electrofreezing in water simulations. The Journal of Chemical Physics, 141 (7). 74501pp. doi:10.1063/1.4892586
Tombari, Elpidio, Johari, G. P. (2014) Change in entropy in thermal hysteresis of liquid-glass-liquid transition and consequences of violating the Clausius theorem. The Journal of Chemical Physics, 141 (7). 74502pp. doi:10.1063/1.4892588
Gerts, Egor D., Komolkin, Andrei V., Burmistrov, Vladimir A., Alexandriysky, Victor V., Dvinskikh, Sergey V. (2014) Comparative study of local structure of two cyanobiphenyl liquid crystals by molecular dynamics method. The Journal of Chemical Physics, 141 (7). 74503pp. doi:10.1063/1.4892877
Biddle, John W., Holten, Vincent, Anisimov, Mikhail A. (2014) Behavior of supercooled aqueous solutions stemming from hidden liquid–liquid transition in water. The Journal of Chemical Physics, 141 (7). 74504pp. doi:10.1063/1.4892972
Vyalov, I., Chuev, G., Georgi, N. (2014) Solute-solvent cavity and bridge functions. I. Varying size of the solute. The Journal of Chemical Physics, 141 (7). 74505pp. doi:10.1063/1.4892876
Koda, Ryo, Koyama, Akira, Fukami, Kazuhiro, Nishi, Naoya, Sakka, Tetsuo, Abe, Takeshi, Kitada, Atsushi, Murase, Kuniaki, Kinoshita, Masahiro (2014) Effect of cation species on surface-induced phase transition observed for platinum complex anions in platinum electrodeposition using nanoporous silicon. The Journal of Chemical Physics, 141 (7). 74701pp. doi:10.1063/1.4892596
Liang, Qing, Wu, Qing-Yan, Wang, Zhi-Yong (2014) Effect of hydrophobic mismatch on domain formation and peptide sorting in the multicomponent lipid bilayers in the presence of immobilized peptides. The Journal of Chemical Physics, 141 (7). 74702pp. doi:10.1063/1.4891931
Uranga-Piña, L., Tremblay, J. C. (2014) Relaxation dynamics in quantum dissipative systems: The microscopic effect of intramolecular vibrational energy redistribution. The Journal of Chemical Physics, 141 (7). 74703pp. doi:10.1063/1.4892376
Cohen-Tanugi, David, Grossman, Jeffrey C. (2014) Water permeability of nanoporous graphene at realistic pressures for reverse osmosis desalination. The Journal of Chemical Physics, 141 (7). 74704pp. doi:10.1063/1.4892638
Berkelbach, Timothy C., Hybertsen, Mark S., Reichman, David R. (2014) Microscopic theory of singlet exciton fission. III. Crystalline pentacene. The Journal of Chemical Physics, 141 (7). 74705pp. doi:10.1063/1.4892793
Sharia, Onise, Holzgrafe, Jeffrey, Park, Nayoung, Henkelman, Graeme (2014) Rare event molecular dynamics simulations of plasma induced surface ablation. The Journal of Chemical Physics, 141 (7). 74706pp. doi:10.1063/1.4892841
Sahoo, Sanjubala, Gruner, Markus E., Khanna, Shiv N., Entel, Peter (2014) First-principles studies on graphene-supported transition metal clusters. The Journal of Chemical Physics, 141 (7). 74707pp. doi:10.1063/1.4893328
Björkman, Torbjörn (2014) Testing several recent van der Waals density functionals for layered structures. The Journal of Chemical Physics, 141 (7). 74708pp. doi:10.1063/1.4893329
Hoenicke, G. L., de Andrade, M. F., Figueiredo, W. (2014) Critical properties of the Ziff, Gulari, and Barshad (ZGB) model with inert sites. The Journal of Chemical Physics, 141 (7). 74709pp. doi:10.1063/1.4892421
Dubov, Alexander L., Mourran, Ahmed, Möller, Martin, Vinogradova, Olga I. (2014) Contact angle hysteresis on superhydrophobic stripes. The Journal of Chemical Physics, 141 (7). 74710pp. doi:10.1063/1.4892801
Krix, David, Nienhaus, Hermann (2014) Non-adiabatic processes in the charge transfer reaction of O2molecules with potassium surfaces without dissociation. The Journal of Chemical Physics, 141 (7). 74711pp. doi:10.1063/1.4892805
Nie, Yijing, Ye, Xubo, Zhou, Zhiping, Yang, Wenming, Tao, Lu (2014) Intrinsic correlations between dynamic heterogeneity and conformational transition in polymers during glass transition. The Journal of Chemical Physics, 141 (7). 74901pp. doi:10.1063/1.4892757
Maduar, Salim R., Vinogradova, Olga I. (2014) Disjoining pressure of an electrolyte film confined between semipermeable membranes. The Journal of Chemical Physics, 141 (7). 74902pp. doi:10.1063/1.4892758
Ghosh, Surya K., Cherstvy, Andrey G., Metzler, Ralf (2014) Deformation propagation in responsive polymer network films. The Journal of Chemical Physics, 141 (7). 74903pp. doi:10.1063/1.4893056
Carrillo, Jan-Michael Y., Sumpter, Bobby G. (2014) Structure and dynamics of confined flexible and unentangled polymer melts in highly adsorbing cylindrical pores. The Journal of Chemical Physics, 141 (7). 74904pp. doi:10.1063/1.4893055
Nishizawa, Manami, Nishizawa, Kazuhisa (2014) Potential of mean force analysis of the self-association of leucine-rich transmembrane α-helices: Difference between atomistic and coarse-grained simulations. The Journal of Chemical Physics, 141 (7). 75101pp. doi:10.1063/1.4891932
Liu, Jinn-Liang, Eisenberg, Bob (2014) Analytical models of calcium binding in a calcium channel. The Journal of Chemical Physics, 141 (7). 75102pp. doi:10.1063/1.4892839
Camley, Brian A., Brown, Frank L. H. (2014) Fluctuating hydrodynamics of multicomponent membranes with embedded proteins. The Journal of Chemical Physics, 141 (7). 75103pp. doi:10.1063/1.4892802
Swiety-Pospiech, A., Wojnarowska, Z., Pionteck, J., Pawlus, S., Grzybowski, A., Hensel-Bielowka, S., Grzybowska, K., Szulc, A., Paluch, M. (2014) Publisher's Note: “High pressure study of molecular dynamics of protic ionic liquid lidocaine hydrochloride” [J. Chem. Phys. 136, 224501 (2012)]. The Journal of Chemical Physics, 141 (7). 79901pp. doi:10.1063/1.4893303
King, Andrew W., Longford, Frank, Cox, Hazel (2014) Publisher's Note: “The stability of S-states of unit-charge Coulomb three-body systems: From H− to H2+” [J. Chem. Phys. 139, 224306 (2013)]. The Journal of Chemical Physics, 141 (7). 79902pp. doi:10.1063/1.4892936

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