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(2013, November) The Journal of Chemical Physics Vol. 139 (20) AIP Publishing

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Reference TypeJournal (issue)
JournalThe Journal of Chemical Physics
Year2013 (November)Volume139
Issue<   20   >
PublisherAIP Publishing
Mindat Ref. ID2364253Long-form Identifiermindat:1:5:2364253:5
GUID0
Full Reference(2013, November) The Journal of Chemical Physics Vol. 139 (20) AIP Publishing
Plain Text(2013, November) The Journal of Chemical Physics Vol. 139 (20) AIP Publishing
In(2013) The Journal of Chemical Physics Vol. 139. AIP Publishing

Contains

Cimino, R., Rasmussen, C. J., Neimark, A. V. (2013) Communication: Thermodynamic analysis of critical conditions of polymer adsorption. The Journal of Chemical Physics, 139 (20). 201101pp. doi:10.1063/1.4833682
Kumar Tummanapelli, Anil, Vasudevan, Sukumaran (2013) Communication: Benzene dimer—The free energy landscape. The Journal of Chemical Physics, 139 (20). 201102pp. doi:10.1063/1.4834855
Dawes, Richard, Lolur, Phalgun, Li, Anyang, Jiang, Bin, Guo, Hua (2013) Communication: An accurate global potential energy surface for the ground electronic state of ozone. The Journal of Chemical Physics, 139 (20). 201103pp. doi:10.1063/1.4837175
Ham, Hyung Chul, Manogaran, Dhivya, Lee, Kang Hee, Kwon, Kyungjung, Jin, Seon-ah, You, Dae Jong, Pak, Chanho, Hwang, Gyeong S. (2013) Communication: Enhanced oxygen reduction reaction and its underlying mechanism in Pd-Ir-Co trimetallic alloys. The Journal of Chemical Physics, 139 (20). 201104pp. doi:10.1063/1.4837176
Ulian, Gianfranco, Tosoni, Sergio, Valdrè, Giovanni (2013) Comparison between Gaussian-type orbitals and plane wave ab initio density functional theory modeling of layer silicates: Talc [Mg3Si4O10(OH)2] as model system. The Journal of Chemical Physics, 139 (20). 204101pp. doi:10.1063/1.4830405
Jiménez-Hoyos, Carlos A., Rodríguez-Guzmán, R., Scuseria, Gustavo E. (2013) Multi-component symmetry-projected approach for molecular ground state correlations. The Journal of Chemical Physics, 139 (20). 204102pp. doi:10.1063/1.4832476
Li, Jun, Jiang, Bin, Guo, Hua (2013) Permutation invariant polynomial neural network approach to fitting potential energy surfaces. II. Four-atom systems. The Journal of Chemical Physics, 139 (20). 204103pp. doi:10.1063/1.4832697
Georgescu, IonuĹŁ, Jitomirskaya, Svetlana, Mandelshtam, Vladimir A. (2013) On the ground state calculation of a many-body system using a self-consistent basis and quasi-Monte Carlo: An application to water hexamer. The Journal of Chemical Physics, 139 (20). 204104pp. doi:10.1063/1.4829836
Kirnosov, Nikita, Sharkey, Keeper L., Adamowicz, Ludwik (2013) Charge asymmetry in rovibrationally excited HD+ determined using explicitly correlated all-particle Gaussian functions. The Journal of Chemical Physics, 139 (20). 204105pp. doi:10.1063/1.4834596
Chalupský, Jakub, Yanai, Takeshi (2013) Flexible nuclear screening approximation to the two-electron spin–orbit coupling based on ab initio parameterization. The Journal of Chemical Physics, 139 (20). 204106pp. doi:10.1063/1.4832737
Ndong, Mamadou, Nauts, André, Joubert-Doriol, Loïc, Meyer, Hans-Dieter, Gatti, Fabien, Lauvergnat, David (2013) Automatic computer procedure for generating exact and analytical kinetic energy operators based on the polyspherical approach: General formulation and removal of singularities. The Journal of Chemical Physics, 139 (20). 204107pp. doi:10.1063/1.4828729
Daily, Michael D., Chun, Jaehun, Heredia-Langner, Alejandro, Wei, Guowei, Baker, Nathan A. (2013) Origin of parameter degeneracy and molecular shape relationships in geometric-flow calculations of solvation free energies. The Journal of Chemical Physics, 139 (20). 204108pp. doi:10.1063/1.4832900
Leonard, T., Lander, B., Seifert, U., Speck, T. (2013) Stochastic thermodynamics of fluctuating density fields: Non-equilibrium free energy differences under coarse-graining. The Journal of Chemical Physics, 139 (20). 204109pp. doi:10.1063/1.4833136
Sokolov, Alexander Yu., Schaefer, Henry F. (2013) Orbital-optimized density cumulant functional theory. The Journal of Chemical Physics, 139 (20). 204110pp. doi:10.1063/1.4833138
Saha, Arjun, Raghavachari, Krishnan (2013) Hydrogen evolution from water through metal sulfide reactions. The Journal of Chemical Physics, 139 (20). 204301pp. doi:10.1063/1.4830096
Rodrigues, Gessenildo Pereira, Lucena, Juracy RĂ©gis, Ventura, Elizete, Andrade do Monte, Silmar, Reva, Igor, Fausto, Rui (2013) Matrix isolation infrared spectroscopic and theoretical study of 1,1,1-trifluoro-2-chloroethane (HCFC-133a). The Journal of Chemical Physics, 139 (20). 204302pp. doi:10.1063/1.4832376
Tsuge, Masashi, Lignell, Antti, Räsänen, Markku, Khriachtchev, Leonid (2013) Environmental effects on noble-gas hydrides: HXeBr, HXeCCH, and HXeH in noble-gas and molecular matrices. The Journal of Chemical Physics, 139 (20). 204303pp. doi:10.1063/1.4832384
Denis-Alpizar, Otoniel, Stoecklin, Thierry, Halvick, Philippe, Dubernet, Marie-Lise (2013) Rotational relaxation of CS by collision with ortho- and para-H2 molecules. The Journal of Chemical Physics, 139 (20). 204304pp. doi:10.1063/1.4832385
Dayou, Fabrice, Duflot, Denis, Rivero-Santamaría, Alejandro, Monnerville, Maurice (2013) A global ab initio potential energy surface for the X 2A′ ground state of the Si + OH → SiO + H reaction. The Journal of Chemical Physics, 139 (20). 204305pp. doi:10.1063/1.4832324
Liu, Kexi, Lei, Yinkai, Wang, Guofeng (2013) Correlation between oxygen adsorption energy and electronic structure of transition metal macrocyclic complexes. The Journal of Chemical Physics, 139 (20). 204306pp. doi:10.1063/1.4832696
Yuan, H. K., Chen, H., Kuang, A. L., Tian, C. L., Wang, J. Z. (2013) Electronic structural and magnetic properties of Mn5Ge3 clusters. The Journal of Chemical Physics, 139 (20). 204307pp. doi:10.1063/1.4832741
Yachmenev, Andrey, Polyak, Iakov, Thiel, Walter (2013) Theoretical rotation-vibration spectrum of thioformaldehyde. The Journal of Chemical Physics, 139 (20). 204308pp. doi:10.1063/1.4832322
Franz, J., Gianturco, F. A. (2013) Low-energy positron scattering from gas-phase tetrahydrofuran: A quantum treatment of the dynamics and a comparison with experiments. The Journal of Chemical Physics, 139 (20). 204309pp. doi:10.1063/1.4832417
Kalus, René, Karlický, František, Lepetit, Bruno, Paidarová, Ivana, Gadea, Florent Xavier (2013) Photoabsorption spectrum of helium trimer cation—Theoretical modeling. The Journal of Chemical Physics, 139 (20). 204310pp. doi:10.1063/1.4832736
Beckmann, Peter A., Conn, Kathleen G., Mallory, Clelia W., Mallory, Frank B., Rheingold, Arnold L., Rotkina, Lolita, Wang, Xianlong (2013) Distributions of methyl group rotational barriers in polycrystalline organic solids. The Journal of Chemical Physics, 139 (20). 204501pp. doi:10.1063/1.4830411
Petrowsky, Matt, Burba, Christopher M., Frech, Roger (2013) Mass and charge transport in 1-alkyl-3-methylimidazolium triflate ionic liquids. The Journal of Chemical Physics, 139 (20). 204502pp. doi:10.1063/1.4832037
Gallo, P., Corradini, D., Rovere, M. (2013) Fragile to strong crossover at the Widom line in supercooled aqueous solutions of NaCl. The Journal of Chemical Physics, 139 (20). 204503pp. doi:10.1063/1.4832382
Smit, W. J., Bakker, H. J. (2013) Anomalous temperature dependence of the vibrational lifetime of the OD stretch vibration in ice and liquid water. The Journal of Chemical Physics, 139 (20). 204504pp. doi:10.1063/1.4833596
Chen, Yu-Chun, Tang, Ping-Han, Wu, Ten-Ming (2013) Instantaneous normal mode analysis for intermolecular and intramolecular vibrations of water from atomic point of view. The Journal of Chemical Physics, 139 (20). 204505pp. doi:10.1063/1.4829679
Vilhelmsen, Lasse B., Hammer, Bjørk (2013) Interfacial oxygen under TiO2 supported Au clusters revealed by a genetic algorithm search. The Journal of Chemical Physics, 139 (20). 204701pp. doi:10.1063/1.4829640
Yoon, T. L., Lim, T. L., Min, T. K., Hung, S. H., Jakse, N., Lai, S. K. (2013) Epitaxial growth of graphene on 6H-silicon carbide substrate by simulated annealing method. The Journal of Chemical Physics, 139 (20). 204702pp. doi:10.1063/1.4832043
Breitwieser, R., Marsault, M., Repain, V., Lagoute, J., Chacon, C., Girard, Y., Rousset, S., Qin, Z., Battaglini, N., Zrig, S., Lang, P. (2013) Long-range ordered nanodomains of grafted electroactive molecules. The Journal of Chemical Physics, 139 (20). 204703pp. doi:10.1063/1.4830402
Sarsam, Joanne, Finnis, Michael W., Tangney, Paul (2013) Atomistic force field for alumina fit to density functional theory. The Journal of Chemical Physics, 139 (20). 204704pp. doi:10.1063/1.4832695
Vosel, Sergey V., Onischuk, Andrei A., Purtov, Peter A., Nasibulin, Albert G. (2013) Fluctuation theory of single-walled carbon nanotube formation. The Journal of Chemical Physics, 139 (20). 204705pp. doi:10.1063/1.4830395
Tsalikis, D. G., Baig, C., Mavrantzas, V. G., Amanatides, E., Mataras, D. (2013) A hybrid kinetic Monte Carlo method for simulating silicon films grown by plasma-enhanced chemical vapor deposition. The Journal of Chemical Physics, 139 (20). 204706pp. doi:10.1063/1.4830425
Ju, Weiwei, Zhao, Bao, Yang, Zhongqin (2013) Strain-induced orbital polarization and multiple phase transitions in Ba2MnWO6 from first principles. The Journal of Chemical Physics, 139 (20). 204707pp. doi:10.1063/1.4832877
Ho, Tuan A., Striolo, Alberto (2013) Capacitance enhancement via electrode patterning. The Journal of Chemical Physics, 139 (20). 204708pp. doi:10.1063/1.4833316
Yan, Xun-Wang, Huang, Zhongbing, Lin, Hai-Qing (2013) Van der Waals density functional study of the structural and electronic properties of La-doped phenanthrene. The Journal of Chemical Physics, 139 (20). 204709pp. doi:10.1063/1.4832699
Basova, Tamara, Berezin, Aleksei, Nadolinny, Vladimir, Peisert, Heiko, Chassé, Thomas, Banimuslem, Hikmat, Hassan, Aseel (2013) Formation of ordered films of axially bridged aluminum phthalocyanine [(tBu)4PcAl]2O via magnetic field-induced reaction. The Journal of Chemical Physics, 139 (20). 204710pp. doi:10.1063/1.4832875
Consolati, G., Quasso, F. (2013) Polarization of positronium in amorphous polar polymers: A case study. The Journal of Chemical Physics, 139 (20). 204901pp. doi:10.1063/1.4832321
Yamakawa, Hiromi, Yoshizaki, Takenao, Ida, Daichi (2013) A picture of dilute solution behavior of polymers through polyelectrolyte simulation. The Journal of Chemical Physics, 139 (20). 204902pp. doi:10.1063/1.4832386
Chaudhuri, Chhanda Basu, Chakrabarty, Srabani, Chakrabarti, J. (2013) Cross-over between central and non-central conservative effective forces in a modulated colloidal fluid. The Journal of Chemical Physics, 139 (20). 204903pp. doi:10.1063/1.4832735
Huang, Jian-Hua, Fan, Zhong-Xiang, Luo, Meng-Bo (2013) Simulation study on the structure of rod-coil-rod triblock copolymer and nanoparticle mixture within slit. The Journal of Chemical Physics, 139 (20). 204904pp. doi:10.1063/1.4833135
Shiau, Huai-Suen, Liu, Wenjuan, Colby, Ralph H., Janik, Michael J. (2013) Cluster-continuum quantum mechanical models to guide the choice of anions for Li+-conducting ionomers. The Journal of Chemical Physics, 139 (20). 204905pp. doi:10.1063/1.4832044
Sigdel, Krishna P., Iannacchione, Germano S. (2013) Calorimetric study of phase transitions in ocylcyanobiphenyl-barium titanate nanoparticle dispersions. The Journal of Chemical Physics, 139 (20). 204906pp. doi:10.1063/1.4830430
Reale, Riccardo, English, Niall J., Garate, José-Antonio, Marracino, Paolo, Liberti, Micaela, Apollonio, Francesca (2013) Human aquaporin 4 gating dynamics under and after nanosecond-scale static and alternating electric-field impulses: A molecular dynamics study of field effects and relaxation. The Journal of Chemical Physics, 139 (20). 205101pp. doi:10.1063/1.4832383
Mishima, Hirokazu, Oshima, Hiraku, Yasuda, Satoshi, Amano, Ken-ichi, Kinoshita, Masahiro (2013) On the physics of multidrug efflux through a biomolecular complex. The Journal of Chemical Physics, 139 (20). 205102pp. doi:10.1063/1.4832896

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