(2012, November) The Journal of Chemical Physics Vol. 137 (20) AIP Publishing

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Reference Type	Journal (issue)
Journal	The Journal of Chemical Physics
Year	2012 (November)	Volume	137
Issue	< 20 >
Publisher	AIP Publishing
Mindat Ref. ID	2355445	Long-form Identifier	mindat:1:5:2355445:2
GUID	0
Full Reference	(2012, November) The Journal of Chemical Physics Vol. 137 (20) AIP Publishing
Plain Text	(2012, November) The Journal of Chemical Physics Vol. 137 (20) AIP Publishing
In	(2012) The Journal of Chemical Physics Vol. 137. AIP Publishing

Contains

	*Deng, Xiaohui, Si, Mingsu, Dai, Jiayu (2012) Communication: Oscillated band gaps of B/N-codoped α-graphyne. The Journal of Chemical Physics, 137 (20). 201101pp. doi:10.1063/1.4769354*
	Shepperson, Benjamin, Liu, Jun, Ellis, Andrew M., Yang, Shengfu (2012) Communication: Electron impact ionization of binary H2O/X clusters in helium nanodroplets: An ab initio perspective. The Journal of Chemical Physics, 137 (20). 201102pp. doi:10.1063/1.4769810
	Daon, Shauli, Pollak, Eli, Miret-Artés, S. (2012) Communication: Semiclassical perturbation theory for the quantum diffractive scattering of atoms on thermal surfaces. The Journal of Chemical Physics, 137 (20). 201103pp. doi:10.1063/1.4768227
	Yokogawa, D. (2012) Development of the isotropic site-site potential for exchange repulsion energy and combination with the isotropic site-site potential for electrostatic part. The Journal of Chemical Physics, 137 (20). 204101pp. doi:10.1063/1.4766312
	Barlow, N. S., Schultz, A. J., Weinstein, S. J., Kofke, D. A. (2012) An asymptotically consistent approximant method with application to soft- and hard-sphere fluids. The Journal of Chemical Physics, 137 (20). 204102pp. doi:10.1063/1.4767065
	*Xu, Yuting, Lan, Yueheng (2012) The N-leap method for stochastic simulation of coupled chemical reactions. The Journal of Chemical Physics, 137 (20). 204103pp. doi:10.1063/1.4767343*
	Jiménez-Serratos, Guadalupe, Vega, Carlos, Gil-Villegas, Alejandro (2012) Evaluation of the pressure tensor and surface tension for molecular fluids with discontinuous potentials using the volume perturbation method. The Journal of Chemical Physics, 137 (20). 204104pp. doi:10.1063/1.4767375
	Maerzke, Katie A., Gai, Lili, Cummings, Peter T., McCabe, Clare (2012) Incorporating configurational-bias Monte Carlo into the Wang-Landau algorithm for continuous molecular systems. The Journal of Chemical Physics, 137 (20). 204105pp. doi:10.1063/1.4766354
	Bernadotte, Stephan, Atkins, Andrew J., Jacob, Christoph R. (2012) Origin-independent calculation of quadrupole intensities in X-ray spectroscopy. The Journal of Chemical Physics, 137 (20). 204106pp. doi:10.1063/1.4766359
	*Datta, Dipayan, Nooijen, Marcel (2012) Multireference equation-of-motion coupled cluster theory. The Journal of Chemical Physics, 137 (20). 204107pp. doi:10.1063/1.4766361*
	Coe, J. P., Paterson, M. J. (2012) Development of Monte Carlo configuration interaction: Natural orbitals and second-order perturbation theory. The Journal of Chemical Physics, 137 (20). 204108pp. doi:10.1063/1.4767436
	Chatterjee, Koushik, Pernal, Katarzyna (2012) Excitation energies from extended random phase approximation employed with approximate one- and two-electron reduced density matrices. The Journal of Chemical Physics, 137 (20). 204109pp. doi:10.1063/1.4766934
	Roden, Jan, Strunz, Walter T., Whaley, K. Birgitta, Eisfeld, Alexander (2012) Accounting for intra-molecular vibrational modes in open quantum system description of molecular systems. The Journal of Chemical Physics, 137 (20). 204110pp. doi:10.1063/1.4765329
	*Hu, Zixuan, Ratner, Mark A., Seideman, Tamar (2012) Modeling plasmonics: A Huygens subgridding scheme for Lorentz media. The Journal of Chemical Physics, 137 (20). 204111pp. doi:10.1063/1.4767769*
	Doll, J. D., Plattner, Nuria, Freeman, David L., Liu, Yufei, Dupuis, Paul (2012) Rare-event sampling: Occupation-based performance measures for parallel tempering and infinite swapping Monte Carlo methods. The Journal of Chemical Physics, 137 (20). 204112pp. doi:10.1063/1.4765060
	Maschio, Lorenzo, Kirtman, Bernard, Orlando, Roberto, Rèrat, Michel (2012) Ab initioanalytical infrared intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method. The Journal of Chemical Physics, 137 (20). 204113pp. doi:10.1063/1.4767438
	Tian, Heng, Chen, GuanHua (2012) An efficient solution of Liouville-von Neumann equation that is applicable to zero and finite temperatures. The Journal of Chemical Physics, 137 (20). 204114pp. doi:10.1063/1.4767460
	Mazzi, Giacomo, De Decker, Yannick, Samaey, Giovanni (2012) Towards an efficient multiscale modeling of low-dimensional reactive systems: Study of numerical closure procedures. The Journal of Chemical Physics, 137 (20). 204115pp. doi:10.1063/1.4764109
	*Bruna, Maria, Chapman, S. Jonathan (2012) Diffusion of multiple species with excluded-volume effects. The Journal of Chemical Physics, 137 (20). 204116pp. doi:10.1063/1.4767058*
	Mentel, Ł. M., Sheng, X. W., Gritsenko, O. V., Baerends, E. J. (2012) On the formulation of a density matrix functional for Van der Waals interaction of like- and opposite-spin electrons in the helium dimer. The Journal of Chemical Physics, 137 (20). 204117pp. doi:10.1063/1.4767774
	*Yagi, Kiyoshi, Keçeli, Murat, Hirata, So (2012) Optimized coordinates for anharmonic vibrational structure theories. The Journal of Chemical Physics, 137 (20). 204118pp. doi:10.1063/1.4767776*
	Lorenz, Marco, Maschio, Lorenzo, Schütz, Martin, Usvyat, Denis (2012) Local ab initio methods for calculating optical bandgaps in periodic systems. II. Periodic density fitted local configuration interaction singles method for solids. The Journal of Chemical Physics, 137 (20). 204119pp. doi:10.1063/1.4767775
	Höfener, Sebastian, Visscher, Lucas (2012) Calculation of electronic excitations using wave-function in wave-function frozen-density embedding. The Journal of Chemical Physics, 137 (20). 204120pp. doi:10.1063/1.4767981
	Modrzejewski, Marcin, Lesiuk, Michał, Rajchel, Łukasz, Szczęśniak, Małgorzata M., Chałasiński, Grzegorz (2012) A first-principles-based correlation functional for harmonious connection of short-range correlation and long-range dispersion. The Journal of Chemical Physics, 137 (20). 204121pp. doi:10.1063/1.4768228
	Willow, Soohaeng Yoo, Kim, Kwang S., Hirata, So (2012) Stochastic evaluation of second-order many-body perturbation energies. The Journal of Chemical Physics, 137 (20). 204122pp. doi:10.1063/1.4768697
	Müller, P. L. García, Hernandez, Rigoberto, Benito, R. M., Borondo, F. (2012) Detailed study of the direct numerical observation of the Kramers turnover in the LiNC⇌LiCN isomerization rate. The Journal of Chemical Physics, 137 (20). 204301pp. doi:10.1063/1.4766257
	Liu, Zhiling, Xie, Hua, Qin, Zhengbo, Cong, Ran, Wu, Xia, Tang, Zichao, Lu, Xin, He, Jian (2012) Vibrationally resolved photoelectron imaging of platinum carbonyl anion Pt(CO)n− (n = 1-3): Experiment and theory. The Journal of Chemical Physics, 137 (20). 204302pp. doi:10.1063/1.4768004
	Ottiger, Philipp, Leutwyler, Samuel (2012) Excitonic splitting and coherent electronic energy transfer in the gas-phase benzoic acid dimer. The Journal of Chemical Physics, 137 (20). 204303pp. doi:10.1063/1.4767400
	Dryza, Viktoras, Chalyavi, Nahid, Sanelli, Julian A., Bieske, Evan J. (2012) Electronic absorptions of the benzylium cation. The Journal of Chemical Physics, 137 (20). 204304pp. doi:10.1063/1.4767402
	Gao, Ai-Hua, Li, Bin, Zhang, Pei-Yu, Han, Ke-Li (2012) Nonadiabatic ab initio molecular dynamics of photoisomerization in bridged azobenzene. The Journal of Chemical Physics, 137 (20). 204305pp. doi:10.1063/1.4767459
	Delage Santacreu, S., Galliero, G., Odunlami, M., Boned, C. (2012) Low density shear viscosity of Lennard-Jones chains of variable rigidities. The Journal of Chemical Physics, 137 (20). 204306pp. doi:10.1063/1.4767528
	Palihawadana, P., Sullivan, J. P., Buckman, S. J., Brunger, M. J. (2012) Electron scattering from pyrazine: Elastic differential and integral cross sections. The Journal of Chemical Physics, 137 (20). 204307pp. doi:10.1063/1.4767570
	Correnti, Matthew D., Dickert, Kyle P., Pittman, Mark A., Felmly, John W., Banisaukas, John J., Knight, Lon B. (2012) Electron spin resonance investigation of H2+, HD+, and D2+isolated in neon matrices at 2 K. The Journal of Chemical Physics, 137 (20). 204308pp. doi:10.1063/1.4767932
	Pietropaolo, A., Colognesi, D., Catti, M., Nale, A.-C., Adams, M. A., Ramirez-Cuesta, A. J., Mayers, J. (2012) Proton vibrational dynamics in lithium imide investigated through incoherent inelastic and Compton neutron scattering. The Journal of Chemical Physics, 137 (20). 204309pp. doi:10.1063/1.4767566
	Penfold, T. J., Spesyvtsev, R., Kirkby, O. M., Minns, R. S., Parker, D. S. N., Fielding, H. H., Worth, G. A. (2012) Quantum dynamics study of the competing ultrafast intersystem crossing and internal conversion in the “channel 3” region of benzene. The Journal of Chemical Physics, 137 (20). 204310pp. doi:10.1063/1.4767054
	Park, Min-Jin, Jang, Su-Chan, Choi, Jong-Ho (2012) A combined crossed-beam and theoretical study of the reaction dynamics of O(3P) + C2H3 → C2H2 + OH: Analysis of the nascent OH products with the preferential population of the Π(A′) component. The Journal of Chemical Physics, 137 (20). 204311pp. doi:10.1063/1.4767772
	*Mašín, Zdeněk, Gorfinkiel, Jimena D. (2012) Shape and core excited resonances in electron collisions with diazines. The Journal of Chemical Physics, 137 (20). 204312pp. doi:10.1063/1.4767345*
	Bowen, K. P., Stolte, W. C., Lago, A. F., Dávalos, J. Z., Piancastelli, M. N., Lindle, D. W. (2012) Partial-ion-yield studies of SOCl2 following x-ray absorption around the S and Cl K edges. The Journal of Chemical Physics, 137 (20). 204313pp. doi:10.1063/1.4768044
	*Pachucki, Krzysztof, Komasa, Jacek (2012) Rovibrational levels of helium hydride ion. The Journal of Chemical Physics, 137 (20). 204314pp. doi:10.1063/1.4768169*
	Lambo, R., Buchachenko, A. A., Wu, L., Tan, Y., Wang, J., Sun, Y. R., Liu, A.-W., Hu, S.-M. (2012) Electronic spectroscopy of ytterbium in a neon matrix. The Journal of Chemical Physics, 137 (20). 204315pp. doi:10.1063/1.4768419
	Fusina, Luciano, Nivellini, Gian Domenico, Salzillo, Tommaso, Lamarra, Manuele, Tarroni, Riccardo (2012) Ab initio quartic force field of stannane and rotational analysis of the ν1 infrared band of H120SnD3. The Journal of Chemical Physics, 137 (20). 204316pp. doi:10.1063/1.4767720
	Uras-Aytemiz, Nevin, Cwiklik, Lukasz, Paul Devlin, J. (2012) Tracking all-vapor instant gas-hydrate formation and guest molecule populations: A possible probe for molecules trapped in water nanodroplets. The Journal of Chemical Physics, 137 (20). 204501pp. doi:10.1063/1.4767370
	Mazza, Marco G., Stokely, Kevin, Stanley, H. Eugene, Franzese, Giancarlo (2012) Effect of pressure on the anomalous response functions of a confined water monolayer at low temperature. The Journal of Chemical Physics, 137 (20). 204502pp. doi:10.1063/1.4767355
	Harsányi, I., Pusztai, L. (2012) Hydration structure in concentrated aqueous lithium chloride solutions: A reverse Monte Carlo based combination of molecular dynamics simulations and diffraction data. The Journal of Chemical Physics, 137 (20). 204503pp. doi:10.1063/1.4767437
	Jakse, N., Nguyen, T. L. T., Pasturel, A. (2012) Local order and dynamic properties of liquid AuxSi1−x alloys by molecular dynamics simulations. The Journal of Chemical Physics, 137 (20). 204504pp. doi:10.1063/1.4767777
	*He, Xiao, Sode, Olaseni, Xantheas, Sotiris S., Hirata, So (2012) Second-order many-body perturbation study of ice Ih. The Journal of Chemical Physics, 137 (20). 204505pp. doi:10.1063/1.4767898*
	Matsuoka, Hiroshi (2012) A macroscopic model that connects the molar excess entropy of a supercooled liquid near its glass transition temperature to its viscosity. The Journal of Chemical Physics, 137 (20). 204506pp. doi:10.1063/1.4767348
	Tian, Linan, Kolesnikov, Alexander I., Li, Jichen (2012) Ab initio simulation of hydrogen bonding in ices under ultra-high pressure. The Journal of Chemical Physics, 137 (20). 204507pp. doi:10.1063/1.4767718
	Sepúlveda, A., Swallen, Stephen F., Kopff, Laura A., McMahon, Robert J., Ediger, M. D. (2012) Stable glasses of indomethacin and α,α,β-tris-naphthylbenzene transform into ordinary supercooled liquids. The Journal of Chemical Physics, 137 (20). 204508pp. doi:10.1063/1.4768168
	Yimer, Yeneneh Y., Tsige, Mesfin (2012) Static and dynamic properties of poly(3-hexylthiophene) films at liquid/vacuum interfaces. The Journal of Chemical Physics, 137 (20). 204701pp. doi:10.1063/1.4767395
	*Ranea, Víctor A. (2012) Potential energy surface of H2O on Al{111} and Rh{111} from theoretical methods. The Journal of Chemical Physics, 137 (20). 204702pp. doi:10.1063/1.4767766*
	Göthelid, Mats, Tymczenko, Michael, Chow, Winnie, Ahmadi, Sareh, Yu, Shun, Bruhn, Benjamin, Stoltz, Dunja, von Schenck, Henrik, Weissenrieder, Jonas, Sun, Chenghua (2012) Surface concentration dependent structures of iodine on Pd(110). The Journal of Chemical Physics, 137 (20). 204703pp. doi:10.1063/1.4768165
	*Moon, Eui-Seong, Kang, Heon (2012) Metastable hydronium ions in UV-irradiated ice. The Journal of Chemical Physics, 137 (20). 204704pp. doi:10.1063/1.4768418*
	Chantawansri, Tanya L., Sirk, Timothy W., Byrd, Edward F. C., Andzelm, Jan W., Rice, Betsy M. (2012) Shock Hugoniot calculations of polymers using quantum mechanics and molecular dynamics. The Journal of Chemical Physics, 137 (20). 204901pp. doi:10.1063/1.4767394
	*Jamie, E. A. G., Dullens, R. P. A., Aarts, D. G. A. L. (2012) Spinodal decomposition of a confined colloid-polymer system. The Journal of Chemical Physics, 137 (20). 204902pp. doi:10.1063/1.4767399*
	Cabriolu, Raffaela, Kashchiev, Dimo, Auer, Stefan (2012) Breakdown of nucleation theory for crystals with strongly anisotropic interactions between molecules. The Journal of Chemical Physics, 137 (20). 204903pp. doi:10.1063/1.4767531
	*Casalini, R. (2012) The fragility of liquids and colloids and its relation to the softness of the potential. The Journal of Chemical Physics, 137 (20). 204904pp. doi:10.1063/1.4768267*
	Simões, M., Palangana, A. J., Gobato, R., Santos, O. R. (2012) Micellar shape anisotropy and optical indicatrix in reentrant isotropic—nematic phase transitions. The Journal of Chemical Physics, 137 (20). 204905pp. doi:10.1063/1.4767530
	*Freed, Karl F. (2012) Cooperativity in self-limiting equilibrium self-associating systems. The Journal of Chemical Physics, 137 (20). 204906pp. doi:10.1063/1.4767532*
	Abuillan, Wasim, Vorobiev, Alexei, Hartel, Andreas, Jones, Nicola G., Engstler, Markus, Tanaka, Motomu (2012) Quantitative determination of the lateral density and intermolecular correlation between proteins anchored on the membrane surfaces using grazing incidence small-angle X-ray scattering and grazing incidence X-ray fluorescence. The Journal of Chemical Physics, 137 (20). 204907pp. doi:10.1063/1.4767569
	Santos de Oliveira, I. S., den Otter, W. K., Briels, W. J. (2012) The origin of flow-induced alignment of spherical colloids in shear-thinning viscoelastic fluids. The Journal of Chemical Physics, 137 (20). 204908pp. doi:10.1063/1.4767721
	Cinacchi, G., Doshi, N., Prescott, S. W., Cosgrove, T., Grillo, I., Lindner, P., Phipps, J. S., Gittins, D., van Duijneveldt, J. S. (2012) The effect of size ratio on the sphere structure factor in colloidal sphere-plate mixtures. The Journal of Chemical Physics, 137 (20). 204909pp. doi:10.1063/1.4767722
	Hansen, F. Y., Peters, G. H., Taub, H., Miskowiec, A. (2012) Diffusion of water and selected atoms in DMPC lipid bilayer membranes. The Journal of Chemical Physics, 137 (20). 204910pp. doi:10.1063/1.4767568
	Cohen, Jack A., Chaudhuri, Abhishek, Golestanian, Ramin (2012) Translocation through environments with time dependent mobility. The Journal of Chemical Physics, 137 (20). 204911pp. doi:10.1063/1.4767527
	Jae Ko, Yeon, Storoniak, Piotr, Wang, Haopeng, Bowen, Kit H., Rak, Janusz (2012) Photoelectron spectroscopy and density functional theory studies on the uridine homodimer radical anions. The Journal of Chemical Physics, 137 (20). 205101pp. doi:10.1063/1.4767053
	Rodriguez, Justo J., Mukamel, Shaul (2012) Zeeman shift of two-dimensional optical signals of Mg-porphyrin dimers with circularly polarized beams. The Journal of Chemical Physics, 137 (20). 205102pp. doi:10.1063/1.4767066
	Sarangi, Ritimukta, Frank, Patrick, Benfatto, Maurizio, Morante, Silvia, Minicozzi, Velia, Hedman, Britt, Hodgson, Keith O. (2012) The x-ray absorption spectroscopy model of solvation about sulfur in aqueous L-cysteine. The Journal of Chemical Physics, 137 (20). 205103pp. doi:10.1063/1.4767350
	*Rustad, Mark, Ghosh, Kingshuk (2012) Why and how does native topology dictate the folding speed of a protein?. The Journal of Chemical Physics, 137 (20). 205104pp. doi:10.1063/1.4767567*
	Kämpf, K., Klameth, F., Vogel, M. (2012) Power-law and logarithmic relaxations of hydrated proteins: A molecular dynamics simulations study. The Journal of Chemical Physics, 137 (20). 205105pp. doi:10.1063/1.4768046
	Timko, Jeff, Kuyucak, Serdar (2012) Investigation of polarization effects in the gramicidin A channel from ab initio molecular dynamics simulations. The Journal of Chemical Physics, 137 (20). 205106pp. doi:10.1063/1.4768247
	Zang, Jianzheng, Zhang, Qun, Qin, Chengbing, Gu, Zhong, Bai, Xilin, Chen, Yang (2012) Note: Observation of a new electronically excited state of cobalt monoxide. The Journal of Chemical Physics, 137 (20). 206101pp. doi:10.1063/1.4768871
	Mukherjee, Prabir K. (2012) Erratum: “Isotropic to smectic-C phase transition in liquid-crystalline elastomers” [J. Chem. Phys. 136, 144902 (2012)]. The Journal of Chemical Physics, 137 (20). 209901pp. doi:10.1063/1.4769383

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(2012, November) The Journal of Chemical Physics Vol. 137 (20) AIP Publishing

Contains

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