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(2016, May) The Journal of Chemical Physics Vol. 144 (20) AIP Publishing

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Reference TypeJournal (issue)
JournalThe Journal of Chemical Physics
Year2016 (May)Volume144
Issue<   20   >
PublisherAIP Publishing
Mindat Ref. ID2384659Long-form Identifiermindat:1:5:2384659:3
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Full Reference(2016, May) The Journal of Chemical Physics Vol. 144 (20) AIP Publishing
Plain Text(2016, May) The Journal of Chemical Physics Vol. 144 (20) AIP Publishing
In(2016) The Journal of Chemical Physics Vol. 144. AIP Publishing

Contains

Park, G. Barratt, Field, Robert W. (2016) Perspective: The first ten years of broadband chirped pulse Fourier transform microwave spectroscopy. The Journal of Chemical Physics, 144 (20). 200901pp. doi:10.1063/1.4952762
Felker, Peter M., Bačić, Zlatko (2016) Communication: Quantum six-dimensional calculations of the coupled translation-rotation eigenstates of H2O@C60. The Journal of Chemical Physics, 144 (20). 201101pp. doi:10.1063/1.4953180
Berezhkovskii, Alexander M., Shvartsman, Stanislav Y. (2016) Diffusive flux in a model of stochastically gated oxygen transport in insect respiration. The Journal of Chemical Physics, 144 (20). 204101pp. doi:10.1063/1.4950769
Rasmussen, Troels Hels, Wang, Yang Min, KjĂŠrgaard, Thomas, Kristensen, Kasper (2016) The explicitly correlated same number of optimized parameters (SNOOP-F12) scheme for calculating intermolecular interaction energies. The Journal of Chemical Physics, 144 (20). 204102pp. doi:10.1063/1.4950846
Prager, Stefan, Zech, Alexander, Aquilante, Francesco, Dreuw, Andreas, Wesolowski, Tomasz A. (2016) First time combination of frozen density embedding theory with the algebraic diagrammatic construction scheme for the polarization propagator of second order. The Journal of Chemical Physics, 144 (20). 204103pp. doi:10.1063/1.4948741
Jung, Gerhard, Schmid, Friederike (2016) Computing bulk and shear viscosities from simulations of fluids with dissipative and stochastic interactions. The Journal of Chemical Physics, 144 (20). 204104pp. doi:10.1063/1.4950760
Mosquera, MartĂ­n A., Chen, Lin X., Ratner, Mark A., Schatz, George C. (2016) Sequential double excitations from linear-response time-dependent density functional theory. The Journal of Chemical Physics, 144 (20). 204105pp. doi:10.1063/1.4950876
Sun, Ke-Wei, Fujihashi, Yuta, Ishizaki, Akihito, Zhao, Yang (2016) A variational master equation approach to quantum dynamics with off-diagonal coupling in a sub-Ohmic environment. The Journal of Chemical Physics, 144 (20). 204106pp. doi:10.1063/1.4950888
Goodwin, D. L., Kuprov, Ilya (2016) Modified Newton-Raphson GRAPE methods for optimal control of spin systems. The Journal of Chemical Physics, 144 (20). 204107pp. doi:10.1063/1.4949534
Mitxelena, Ion, Piris, Mario (2016) Molecular electric moments calculated by using natural orbital functional theory. The Journal of Chemical Physics, 144 (20). 204108pp. doi:10.1063/1.4951685
Roosen-Runge, Felix, Bicout, Dominique J., Barrat, Jean-Louis (2016) Analytical correlation functions for motion through diffusivity landscapes. The Journal of Chemical Physics, 144 (20). 204109pp. doi:10.1063/1.4950889
Harris, Frank E. (2016) Kinetic-energy matrix elements for atomic Hylleraas-CI wave functions. The Journal of Chemical Physics, 144 (20). 204110pp. doi:10.1063/1.4950957
Hannon, Kevin P., Li, Chenyang, Evangelista, Francesco A. (2016) An integral-factorized implementation of the driven similarity renormalization group second-order multireference perturbation theory. The Journal of Chemical Physics, 144 (20). 204111pp. doi:10.1063/1.4951684
Wang, Yang Min, HĂ€ttig, Christof, Reine, Simen, Valeev, Edward, KjĂŠrgaard, Thomas, Kristensen, Kasper (2016) Explicitly correlated second-order MĂžller-Plesset perturbation theory in a Divide-Expand-Consolidate (DEC) context. The Journal of Chemical Physics, 144 (20). 204112pp. doi:10.1063/1.4951696
Roemelt, Michael, Guo, Sheng, Chan, Garnet K.-L. (2016) A projected approximation to strongly contracted N-electron valence perturbation theory for DMRG wavefunctions. The Journal of Chemical Physics, 144 (20). 204113pp. doi:10.1063/1.4950757
Gritsenko, O. V., Mentel, Ɓ. M., Baerends, E. J. (2016) On the errors of local density (LDA) and generalized gradient (GGA) approximations to the Kohn-Sham potential and orbital energies. The Journal of Chemical Physics, 144 (20). 204114pp. doi:10.1063/1.4950877
Makarewicz, Jan, Shirkov, Leonid (2016) Character of intermolecular interaction in pyridine-argon complex: Ab initio potential energy surface, internal dynamics, and interrelations between SAPT energy components. The Journal of Chemical Physics, 144 (20). 204115pp. doi:10.1063/1.4950955
Hanson-Heine, Magnus W. D. (2016) Intermediate vibrational coordinate localization with harmonic coupling constraints. The Journal of Chemical Physics, 144 (20). 204116pp. doi:10.1063/1.4951011
Thompson, Lee M., Harb, Hassan, Hratchian, Hrant P. (2016) Natural ionization orbitals for interpreting electron detachment processes. The Journal of Chemical Physics, 144 (20). 204117pp. doi:10.1063/1.4951738
Silva, Cleuton de Souza, Pereira, Douglas Henrique, Custodio, Rogério (2016) G4CEP: A G4 theory modification by including pseudopotential for molecules containing first-, second- and third-row representative elements. The Journal of Chemical Physics, 144 (20). 204118pp. doi:10.1063/1.4952427
Manthe, Uwe, Ellerbrock, Roman (2016) S-matrix decomposition, natural reaction channels, and the quantum transition state approach to reactive scattering. The Journal of Chemical Physics, 144 (20). 204119pp. doi:10.1063/1.4952478
Tran, Fabien, Stelzl, Julia, Blaha, Peter (2016) Rungs 1 to 4 of DFT Jacob’s ladder: Extensive test on the lattice constant, bulk modulus, and cohesive energy of solids. The Journal of Chemical Physics, 144 (20). 204120pp. doi:10.1063/1.4948636
Hoehn, Ross D., Yeole, Sachin D., Kais, Sabre, Francisco, Joseph S. (2016) Analytic ab initio-based molecular interaction potential for the BrO⋅H2O complex. The Journal of Chemical Physics, 144 (20). 204121pp. doi:10.1063/1.4950956
Trevisanutto, Paolo E., Vignale, Giovanni (2016) Ab initio electronic structure of quasi-two-dimensional materials: A “native” Gaussian–plane wave approach. The Journal of Chemical Physics, 144 (20). 204122pp. doi:10.1063/1.4951686
Garnier, Romain, Odunlami, Marc, Le Bris, Vincent, Bégué, Didier, Baraille, Isabelle, Coulaud, Olivier (2016) Adaptive vibrational configuration interaction (A-VCI):A posteriorierror estimation to efficiently compute anharmonic IR spectra. The Journal of Chemical Physics, 144 (20). 204123pp. doi:10.1063/1.4952414
Dunn, Nicholas J. H., Noid, W. G. (2016) Bottom-up coarse-grained models with predictive accuracy and transferability for both structural and thermodynamic properties of heptane-toluene mixtures. The Journal of Chemical Physics, 144 (20). 204124pp. doi:10.1063/1.4952422
Russakoff, Arthur, Li, Yonghui, He, Shenglai, Varga, Kalman (2016) Accuracy and computational efficiency of real-time subspace propagation schemes for the time-dependent density functional theory. The Journal of Chemical Physics, 144 (20). 204125pp. doi:10.1063/1.4952646
Choi, Jun-Ho, Cho, Minhaeng (2016) Ion aggregation in high salt solutions. V. Graph entropy analyses of ion aggregate structure and water hydrogen bonding network. The Journal of Chemical Physics, 144 (20). 204126pp. doi:10.1063/1.4952648
d’Eurydice, Marcel Nogueira, Montrazi, Elton Tadeu, Fortulan, Carlos Alberto, Bonagamba, Tito JosĂ© (2016) T2-Filtered T2 − T2 Exchange NMR. The Journal of Chemical Physics, 144 (20). 204201pp. doi:10.1063/1.4951712
Farrelly, D., Iñarrea, M., Lanchares, V., Salas, J. P. (2016) Lieb-Liniger-like model of quantum solvation in CO-4HeNclusters. The Journal of Chemical Physics, 144 (20). 204301pp. doi:10.1063/1.4949537
Zhao, Zhiqiang, Chen, Jun, Zhang, Zhaojun, Zhang, Dong H., Lauvergnat, David, Gatti, Fabien (2016) Full-dimensional vibrational calculations of five-atom molecules using a combination of Radau and Jacobi coordinates: Applications to methane and fluoromethane. The Journal of Chemical Physics, 144 (20). 204302pp. doi:10.1063/1.4950028
Orek, Cahit, KƂos, Jacek, Lique, François, Bulut, Niyazi (2016) Ab initio studies of the Rg–NO+(X1Σ+) van der Waals complexes (Rg = He, Ne, Ar, Kr, and Xe). The Journal of Chemical Physics, 144 (20). 204303pp. doi:10.1063/1.4950813
Wang, Xiao-Gang, Carrington, Tucker (2016) Calculated rotation-bending energy levels of CH5+ and a comparison with experiment. The Journal of Chemical Physics, 144 (20). 204304pp. doi:10.1063/1.4948549
Palmer, Michael H., Ridley, Trevor, VrĂžnning Hoffmann, SĂžren, Jones, Nykola C., Coreno, Marcello, de Simone, Monica, Grazioli, Cesare, Zhang, Teng, Biczysko, Malgorzata, Baiardi, Alberto, Peterson, Kirk A. (2016) Combined theoretical and experimental study of the valence, Rydberg and ionic states of fluorobenzene. The Journal of Chemical Physics, 144 (20). 204305pp. doi:10.1063/1.4949548
Kas, Milaim, Loreau, JĂ©rĂŽme, LiĂ©vin, Jacques, Vaeck, Nathalie (2016) Ab initio study of reactive collisions between Rb(2S) or Rb(2P) and OH−(1ÎŁ+). The Journal of Chemical Physics, 144 (20). 204306pp. doi:10.1063/1.4950784
Gans, B., Holzmeier, F., KrĂŒger, J., Falvo, C., Röder, A., Lopes, A., Garcia, G. A., Fittschen, C., Loison, J.-C., Alcaraz, C. (2016) Synchrotron-based valence shell photoionization of CH radical. The Journal of Chemical Physics, 144 (20). 204307pp. doi:10.1063/1.4950880
Zeng, Qun, Li, Jinshan, Huang, Hui, Wang, Xinqin, Yang, Mingli (2016) Polarization response of clathrate hydrates capsulated with guest molecules. The Journal of Chemical Physics, 144 (20). 204308pp. doi:10.1063/1.4952417
Wiens, Justin P., Shuman, Nicholas S., Miller, Thomas M., Viggiano, Albert A. (2016) Mutual neutralization of He+ with the anions Cl−, Br−, I−, and SF6−. The Journal of Chemical Physics, 144 (20). 204309pp. doi:10.1063/1.4948637
Rakić, Mario, Beuc, Robert, Bouloufa-Maafa, Nadia, Dulieu, Olivier, Vexiau, Romain, Pichler, Goran, Skenderović, Hrvoje (2016) Satellite bands of the RbCs molecule in the range of highly excited states. The Journal of Chemical Physics, 144 (20). 204310pp. doi:10.1063/1.4952758
Philippe, T., Bonvalet, M., Blavette, D. (2016) Kinetic theory of diffusion-limited nucleation. The Journal of Chemical Physics, 144 (20). 204501pp. doi:10.1063/1.4950878
Shephard, Jacob J., Klotz, Stefan, Vickers, Martin, Salzmann, Christoph G. (2016) A new structural relaxation pathway of low-density amorphous ice. The Journal of Chemical Physics, 144 (20). 204502pp. doi:10.1063/1.4951013
Salim, Michael A., Willow, Soohaeng Yoo, Hirata, So (2016) Ice Ih anomalies: Thermal contraction, anomalous volume isotope effect, and pressure-induced amorphization. The Journal of Chemical Physics, 144 (20). 204503pp. doi:10.1063/1.4951687
Araque, Juan C., Daly, Ryan P., Margulis, Claudio J. (2016) A link between structure, diffusion and rotations of hydrogen bonding tracers in ionic liquids. The Journal of Chemical Physics, 144 (20). 204504pp. doi:10.1063/1.4951012
Sessa, Francesco, Spezia, Riccardo, D’Angelo, Paola (2016) Lutetium(iii) aqua ion: On the dynamical structure of the heaviest lanthanoid hydration complex. The Journal of Chemical Physics, 144 (20). 204505pp. doi:10.1063/1.4951714
Mehta, Mehak, McKenna, Gregory B., Suryanarayanan, Raj (2016) Molecular mobility in glassy dispersions. The Journal of Chemical Physics, 144 (20). 204506pp. doi:10.1063/1.4950768
Zhao, L. Z., Xue, R. J., Zhu, Z. G., Ngai, K. L., Wang, W. H., Bai, H. Y. (2016) A fast dynamic mode in rare earth based glasses. The Journal of Chemical Physics, 144 (20). 204507pp. doi:10.1063/1.4952421
Gabardi, Silvia, Caravati, Sebastiano, Los, Jan H., KĂŒhne, Thomas D., Bernasconi, Marco (2016) Influence of the exchange and correlation functional on the structure of amorphous InSb and In3SbTe2 compounds. The Journal of Chemical Physics, 144 (20). 204508pp. doi:10.1063/1.4950817
Li, Jian, Zhang, Bo-kai, Li, Hui-shu, Chen, Kang, Tian, Wen-de, Tong, Pei-qing (2016) Glassy dynamics of model colloidal polymers: The effect of “monomer” size. The Journal of Chemical Physics, 144 (20). 204509pp. doi:10.1063/1.4952605
Vo, Minh D., Shiau, Benjamin, Harwell, Jeffrey H., Papavassiliou, Dimitrios V. (2016) Adsorption of anionic and non-ionic surfactants on carbon nanotubes in water with dissipative particle dynamics simulation. The Journal of Chemical Physics, 144 (20). 204701pp. doi:10.1063/1.4949364
Wang, Jiajun, Chen, Yuhao, Yu, Wancheng, Luo, Kaifu (2016) Target search kinetics of self-propelled particles in a confining domain. The Journal of Chemical Physics, 144 (20). 204702pp. doi:10.1063/1.4952423
Mao, Jianjun, Li, Shasha, Zhang, Yanxing, Chu, Xingli, Yang, Zongxian (2016) Density functional study on the mechanism for the highly active palladium monolayer supported on titanium carbide for the oxygen reduction reaction. The Journal of Chemical Physics, 144 (20). 204703pp. doi:10.1063/1.4952416
Li, J., Wang, H., Hu, J., Wu, R. Q. (2016) Search for giant magnetic anisotropy in transition-metal dimers on defected hexagonal boron nitride sheet. The Journal of Chemical Physics, 144 (20). 204704pp. doi:10.1063/1.4950952
Nagata, Yuki, Ohto, Tatsuhiko, Bonn, Mischa, KĂŒhne, Thomas D. (2016) Surface tension of ab initio liquid water at the water-air interface. The Journal of Chemical Physics, 144 (20). 204705pp. doi:10.1063/1.4951710
Rosenow, Phil, Tonner, Ralf (2016) Extent of hydrogen coverage of Si(001) under chemical vapor deposition conditions from ab initio approaches. The Journal of Chemical Physics, 144 (20). 204706pp. doi:10.1063/1.4952603
Lenz, Dominic A., Mladek, Bianca M., Likos, Christos N., Blaak, Ronald (2016) Thermodynamic stability and structural properties of cluster crystals formed by amphiphilic dendrimers. The Journal of Chemical Physics, 144 (20). 204901pp. doi:10.1063/1.4950953
Kreissl, Patrick, Holm, Christian, de Graaf, Joost (2016) The efficiency of self-phoretic propulsion mechanisms with surface reaction heterogeneity. The Journal of Chemical Physics, 144 (20). 204902pp. doi:10.1063/1.4951699
Wagner, D., Burbach, J., GrĂŒnzweig, C., Hartmann, S., Lehmann, E., Egelhaaf, S. U., Hermes, H. E. (2016) Solvent and solute ingress into hydrogels resolved by a combination of imaging techniques. The Journal of Chemical Physics, 144 (20). 204903pp. doi:10.1063/1.4950954
Yang, Yuguang, Thyagarajan, Raghuram, Ford, David M., Bevan, Michael A. (2016) Dynamic colloidal assembly pathways via low dimensional models. The Journal of Chemical Physics, 144 (20). 204904pp. doi:10.1063/1.4951698
Tongu, Chika, Kenmotsu, Takahiro, Yoshikawa, Yuko, Zinchenko, Anatoly, Chen, Ning, Yoshikawa, Kenichi (2016) Divalent cation shrinks DNA but inhibits its compaction with trivalent cation. The Journal of Chemical Physics, 144 (20). 205101pp. doi:10.1063/1.4950749
Pabit, Suzette A., Katz, Andrea M., Tolokh, Igor S., Drozdetski, Aleksander, Baker, Nathan, Onufriev, Alexey V., Pollack, Lois (2016) Understanding nucleic acid structural changes by comparing wide-angle x-ray scattering (WAXS) experiments to molecular dynamics simulations. The Journal of Chemical Physics, 144 (20). 205102pp. doi:10.1063/1.4950814
Tran, Thanh Thuy, Nguyen, Phuong H., Derreumaux, Philippe (2016) Lattice model for amyloid peptides: OPEP force field parametrization and applications to the nucleus size of Alzheimer’s peptides. The Journal of Chemical Physics, 144 (20). 205103pp. doi:10.1063/1.4951739
Osmanović, Dino, Rabin, Yitzhak (2016) Effect of non-specific interactions on formation and stability of specific complexes. The Journal of Chemical Physics, 144 (20). 205104pp. doi:10.1063/1.4952981
Chakraborty, Kaushik, Sinha, Sudipta Kumar, Bandyopadhyay, Sanjoy (2016) Thermodynamics of complex structures formed between single-stranded DNA oligomers and the KH domains of the far upstream element binding protein. The Journal of Chemical Physics, 144 (20). 205105pp. doi:10.1063/1.4952441
KƂos, Jacek, Alexander, Millard H., Kumar, Praveen, Poirier, Bill, Jiang, Bin, Guo, Hua (2016) Publisher’s Note: “New ab initio adiabatic potential energy surfaces and bound state calculations for the singlet ground X̃1A1 and excited C̃1B2(21Aâ€Č) states of SO2” [J. Chem. Phys. 144, 174301 (2016)]. The Journal of Chemical Physics, 144 (20). 209901pp. doi:10.1063/1.4951737

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