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(2015, March) The Journal of Chemical Physics Vol. 142 (11) AIP Publishing

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Reference TypeJournal (issue)
JournalThe Journal of Chemical Physics
Year2015 (March)Volume142
Issue<   11   >
PublisherAIP Publishing
Mindat Ref. ID2375574Long-form Identifiermindat:1:5:2375574:1
GUID0
Full Reference(2015, March) The Journal of Chemical Physics Vol. 142 (11) AIP Publishing
Plain Text(2015, March) The Journal of Chemical Physics Vol. 142 (11) AIP Publishing
In(2015) The Journal of Chemical Physics Vol. 142. AIP Publishing

Contains

Benabbas, Abdelkrim, Salna, Bridget, Sage, J. Timothy, Champion, Paul M. (2015) Deep proton tunneling in the electronically adiabatic and non-adiabatic limits: Comparison of the quantum and classical treatment of donor-acceptor motion in a protein environment. The Journal of Chemical Physics, 142 (11). 114101pp. doi:10.1063/1.4913591
Křístková, Anežka, Komorovsky, Stanislav, Repisky, Michal, Malkin, Vladimir G., Malkina, Olga L. (2015) Relativistic four-component calculations of indirect nuclear spin-spin couplings with efficient evaluation of the exchange-correlation response kernel. The Journal of Chemical Physics, 142 (11). 114102pp. doi:10.1063/1.4913639
Ilie, Ioana M., Briels, Wim J., den Otter, Wouter K. (2015) An elementary singularity-free Rotational Brownian Dynamics algorithm for anisotropic particles. The Journal of Chemical Physics, 142 (11). 114103pp. doi:10.1063/1.4914322
Cioslowski, Jerzy (2015) One-electron reduced density matrices of strongly correlated harmonium atoms. The Journal of Chemical Physics, 142 (11). 114104pp. doi:10.1063/1.4914171
Cioslowski, Jerzy (2015) The Coulomb, exchange, and correlation components of the electron-electron repulsion in harmonium atoms. The Journal of Chemical Physics, 142 (11). 114105pp. doi:10.1063/1.4914021
Banik, Subrata, Ravichandran, Lalitha, Brabec, Jiří, Hubač, Ivan, Kowalski, Karol, Pittner, Jiří (2015) Iterative universal state selective correction for the Brillouin-Wigner multireference coupled-cluster theory. The Journal of Chemical Physics, 142 (11). 114106pp. doi:10.1063/1.4914311
Heil, Jochen, Kast, Stefan M. (2015) 3D RISM theory with fast reciprocal-space electrostatics. The Journal of Chemical Physics, 142 (11). 114107pp. doi:10.1063/1.4914321
Kalyuzhnyi, Yurij V., Bianchi, Emanuela, Ferrari, Silvano, Kahl, Gerhard (2015) Theoretical and numerical investigations of inverse patchy colloids in the fluid phase. The Journal of Chemical Physics, 142 (11). 114108pp. doi:10.1063/1.4914345
Pawłowski, Filip, Olsen, Jeppe, Jørgensen, Poul (2015) Molecular response properties from a Hermitian eigenvalue equation for a time-periodic Hamiltonian. The Journal of Chemical Physics, 142 (11). 114109pp. doi:10.1063/1.4913364
Curotto, E., Mella, Massimo (2015) On the convergence of diffusion Monte Carlo in non-Euclidean spaces. I. Free diffusion. The Journal of Chemical Physics, 142 (11). 114110pp. doi:10.1063/1.4914515
Curotto, E., Mella, Massimo (2015) On the convergence of diffusion Monte Carlo in non-Euclidean spaces. II. Diffusion with sources and sinks. The Journal of Chemical Physics, 142 (11). 114111pp. doi:10.1063/1.4914516
Bousige, Colin, Boţan, Alexandru, Ulm, Franz-Josef, Pellenq, Roland J.-M., Coasne, Benoît (2015) Optimized molecular reconstruction procedure combining hybrid reverse Monte Carlo and molecular dynamics. The Journal of Chemical Physics, 142 (11). 114112pp. doi:10.1063/1.4914921
Hedegård, Erik Donovan, Olsen, Jógvan Magnus Haugaard, Knecht, Stefan, Kongsted, Jacob, Jensen, Hans Jørgen Aagaard (2015) Polarizable embedding with a multiconfiguration short-range density functional theory linear response method. The Journal of Chemical Physics, 142 (11). 114113pp. doi:10.1063/1.4914922
Rota, R., Casulleras, J., Mazzanti, F., Boronat, J. (2015) Quantum Monte Carlo estimation of complex-time correlations for the study of the ground-state dynamic structure function. The Journal of Chemical Physics, 142 (11). 114114pp. doi:10.1063/1.4914995
Vorselaars, Bart (2015) A unified approach to computation of solid and liquid free energy to revisit the solid-fluid equilibrium of Lennard-Jones chains. The Journal of Chemical Physics, 142 (11). 114115pp. doi:10.1063/1.4914318
Kristensen, Kasper, Ettenhuber, Patrick, Eriksen, Janus Juul, Jensen, Frank, Jørgensen, Poul (2015) The same number of optimized parameters scheme for determining intermolecular interaction energies. The Journal of Chemical Physics, 142 (11). 114116pp. doi:10.1063/1.4915141
Liu, Maoyuan, Besford, Quinn Alexander, Mulvaney, Thomas, Gray-Weale, Angus (2015) Order and correlation contributions to the entropy of hydrophobic solvation. The Journal of Chemical Physics, 142 (11). 114117pp. doi:10.1063/1.4908532
(2015) Wavelength dependent resonance Raman band intensity of broadband stimulated Raman spectroscopy of malachite green in ethanol. The Journal of Chemical Physics, 142 (11). 114201pp. doi:10.1063/1.4914188
Mosley, J. D., Young, J. W., Huang, M., McCoy, A. B., Duncan, M. A. (2015) Infrared spectroscopy of the methanol cation and its methylene-oxonium isomer. The Journal of Chemical Physics, 142 (11). 114301pp. doi:10.1063/1.4914146
Tada, Kohei, Teramoto, Kanon, Ishiwata, Takashi, Hirota, Eizi, Kasahara, Shunji (2015) High-resolution laser spectroscopy and magnetic effect of the B̃2E′←X̃2A2′ transition of the 15N substituted nitrate radical. The Journal of Chemical Physics, 142 (11). 114302pp. doi:10.1063/1.4914331
Yoder, Bruce L., Bravaya, Ksenia B., Bodi, Andras, West, Adam H. C., Sztáray, Bálint, Signorell, Ruth (2015) Barrierless proton transfer across weak CH⋯O hydrogen bonds in dimethyl ether dimer. The Journal of Chemical Physics, 142 (11). 114303pp. doi:10.1063/1.4914456
Wiens, Justin P., Shuman, Nicholas S., Viggiano, Albert A. (2015) Dissociative recombination and mutual neutralization of heavier molecular ions: C10H8+, WF5+, and CnFm+. The Journal of Chemical Physics, 142 (11). 114304pp. doi:10.1063/1.4913829
Zeng, Zaiping, Garoufalis, Christos S., Baskoutas, Sotirios, Bester, Gabriel (2015) Excitonic optical properties of wurtzite ZnS quantum dots under pressure. The Journal of Chemical Physics, 142 (11). 114305pp. doi:10.1063/1.4914473
Bellina, Bruno, Merthe, Daniel J., Kresin, Vitaly V. (2015) Proton transfer in histidine-tryptophan heterodimers embedded in helium droplets. The Journal of Chemical Physics, 142 (11). 114306pp. doi:10.1063/1.4914902
Soltani, Sepideh, Oh, Myong In, Consta, Styliani (2015) Effect of solvent on the charging mechanisms of poly(ethylene glycol) in droplets. The Journal of Chemical Physics, 142 (11). 114307pp. doi:10.1063/1.4914923
Surin, L. A., Potapov, A., Dolgov, A. A., Tarabukin, I. V., Panfilov, V. A., Schlemmer, S., Kalugina, Y. N., Faure, A., van der Avoird, A. (2015) Rotational study of the NH3–CO complex: Millimeter-wave measurements and ab initio calculations. The Journal of Chemical Physics, 142 (11). 114308pp. doi:10.1063/1.4915119
Thompson, James O. F., Saalbach, Lisa, Crane, Stuart W., Paterson, Martin J., Townsend, Dave (2015) Ultraviolet relaxation dynamics of aniline, N, N-dimethylaniline and 3,5-dimethylaniline at 250 nm. The Journal of Chemical Physics, 142 (11). 114309pp. doi:10.1063/1.4914330
Altaf, Adeel, Dutta, Sourav, Lorenz, John, Pérez-Ríos, Jesús, Chen, Yong P., Elliott, D. S. (2015) Formation of ultracold 7Li85Rb molecules in the lowest triplet electronic state by photoassociation and their detection by ionization spectroscopy. The Journal of Chemical Physics, 142 (11). 114310pp. doi:10.1063/1.4914917
Chiodo, Sandro Giuseppe, Mineva, Tzonka (2015) Application of vibrational correlation formalism to internal conversion rate: Case study of Cun (n = 3, 6, and 9) and H2/Cu3. The Journal of Chemical Physics, 142 (11). 114311pp. doi:10.1063/1.4915127
Tohme, Samir N., Korek, Mahmoud, Awad, Ramadan (2015) Ab initio calculations of the electronic structure of the low-lying states for the ultracold LiYb molecule. The Journal of Chemical Physics, 142 (11). 114312pp. doi:10.1063/1.4914472
Cervantes, L. A., Jaime-Muñoz, G., Benavides, A. L., Torres-Arenas, J., Sastre, F. (2015) Discrete perturbation theory for continuous soft-core potential fluids. The Journal of Chemical Physics, 142 (11). 114501pp. doi:10.1063/1.4909550
Ngai, K. L. (2015) Interpreting the nonlinear dielectric response of glass-formers in terms of the coupling model. The Journal of Chemical Physics, 142 (11). 114502pp. doi:10.1063/1.4913980
Appel, Markus, Frick, Bernhard, Spehr, Tinka Luise, Stühn, Bernd (2015) Molecular ring rotation in solid ferrocene revisited. The Journal of Chemical Physics, 142 (11). 114503pp. doi:10.1063/1.4915067
Stokely, Kevin, Manz, Alyssa S., Kaufman, Laura J. (2015) Revealing and resolving degeneracies in stretching exponents in temporally heterogeneous environments. The Journal of Chemical Physics, 142 (11). 114504pp. doi:10.1063/1.4915267
Lau, Gabriel V., Ford, Ian J., Hunt, Patricia A., Müller, Erich A., Jackson, George (2015) Surface thermodynamics of planar, cylindrical, and spherical vapour-liquid interfaces of water. The Journal of Chemical Physics, 142 (11). 114701pp. doi:10.1063/1.4913371
Kumar, Sunil, Pattanayek, Sudip K., Pereira, Gerald G. (2015) Polymers encapsulated in short single wall carbon nanotubes: Pseudo-1D morphologies and induced chirality. The Journal of Chemical Physics, 142 (11). 114901pp. doi:10.1063/1.4914463
García Daza, Fabián A., Colville, Alexander J., Mackie, Allan D. (2015) Chain architecture and micellization: A mean-field coarse-grained model for poly(ethylene oxide) alkyl ether surfactants. The Journal of Chemical Physics, 142 (11). 114902pp. doi:10.1063/1.4913960
Mukherji, Debashish, Marques, Carlos M., Stuehn, Torsten, Kremer, Kurt (2015) Co-non-solvency: Mean-field polymer theory does not describe polymer collapse transition in a mixture of two competing good solvents. The Journal of Chemical Physics, 142 (11). 114903pp. doi:10.1063/1.4914870
Drozdov, A. D., deClaville Christiansen, J. (2015) Modeling the effects of pH and ionic strength on swelling of polyelectrolyte gels. The Journal of Chemical Physics, 142 (11). 114904pp. doi:10.1063/1.4914924
Zaccone, A., Terentjev, I., Di Michele, L., Terentjev, E. M. (2015) Fragmentation and depolymerization of non-covalently bonded filaments. The Journal of Chemical Physics, 142 (11). 114905pp. doi:10.1063/1.4914925
Herbst, Daniel C., Witten, Thomas A., Tsai, Tsung-Han, Coughlin, E. Bryan, Maes, Ashley M., Herring, Andrew M. (2015) Water uptake profile in a model ion-exchange membrane: Conditions for water-rich channels. The Journal of Chemical Physics, 142 (11). 114906pp. doi:10.1063/1.4914512
Spiwok, Vojtěch, Oborský, Pavel, Pazúriková, Jana, Křenek, Aleš, Králová, Blanka (2015) Nonlinear vs. linear biasing in Trp-cage folding simulations. The Journal of Chemical Physics, 142 (11). 115101pp. doi:10.1063/1.4914828

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