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(2019, October) The Journal of Chemical Physics Vol. 151 (13) AIP Publishing

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Reference TypeJournal (issue)
JournalThe Journal of Chemical Physics
Year2019 (October)Volume151
Issue<   13   >
PublisherAIP Publishing
Mindat Ref. ID2410068Long-form Identifiermindat:1:5:2410068:3
GUID0
Full Reference(2019, October) The Journal of Chemical Physics Vol. 151 (13) AIP Publishing
Plain Text(2019, October) The Journal of Chemical Physics Vol. 151 (13) AIP Publishing
In(2019) The Journal of Chemical Physics Vol. 151. AIP Publishing

Contains

Payne, Christine K. (2019) A protein corona primer for physical chemists. The Journal of Chemical Physics, 151 (13). 130901pp. doi:10.1063/1.5120178
He, Yumin, Chen, Rong, Fa, Wenjun, Zhang, Bingqing, Wang, Dunwei (2019) Surface chemistry and photoelectrochemistry—Case study on tantalum nitride. The Journal of Chemical Physics, 151 (13). 130902pp. doi:10.1063/1.5122996
Urrutia, Ignacio, Paganini, IvĂĄn E., Pastorino, Claudio (2019) Generalization of the Wall theorem to out-of-equilibrium conditions. The Journal of Chemical Physics, 151 (13). 131101pp. doi:10.1063/1.5124374
Berezhkovskii, Alexander M., Dagdug, Leonardo (2019) Biased diffusion in periodic potentials: Three types of force dependence of effective diffusivity and generalized Lifson-Jackson formula. The Journal of Chemical Physics, 151 (13). 131102pp. doi:10.1063/1.5120279
Schulz, Anika, Jacob, Christoph R. (2019) Description of intermolecular charge transfer with subsystem density-functional theory. The Journal of Chemical Physics, 151 (13). 131103pp. doi:10.1063/1.5125218
Huang, Chen (2019) Analytical energy gradient for the embedded cluster density approximation. The Journal of Chemical Physics, 151 (13). 134101pp. doi:10.1063/1.5112789
Adeyiga, Olajumoke, Suleiman, Olabisi, Dandu, Naveen K., Odoh, Samuel O. (2019) Ground-state actinide chemistry with scalar-relativistic multiconfiguration pair-density functional theory. The Journal of Chemical Physics, 151 (13). 134102pp. doi:10.1063/1.5099373
Poluyanov, Leonid V., Domcke, Wolfgang, Mishra, Sabyashachi (2019) Spin-orbit vibronic coupling in Π4 states of linear triatomic molecules. The Journal of Chemical Physics, 151 (13). 134103pp. doi:10.1063/1.5119774
Zhang, Jiajia, Xie, Chenggen, Li, Gang, Dai, Panpan, Yang, Lei, Liu, Renyong, Pan, Bicai (2019) Effect of cation replacement on the phase stability of formamidinium lead iodide perovskite. The Journal of Chemical Physics, 151 (13). 134104pp. doi:10.1063/1.5119202
Zen, Andrea, Brandenburg, Jan Gerit, Michaelides, Angelos, Alfè, Dario (2019) A new scheme for fixed node diffusion quantum Monte Carlo with pseudopotentials: Improving reproducibility and reducing the trial-wave-function bias. The Journal of Chemical Physics, 151 (13). 134105pp. doi:10.1063/1.5119729
Voora, Vamsee K., Galhenage, Randima, Hemminger, John C., Furche, Filipp (2019) Effective one-particle energies from generalized Kohn–Sham random phase approximation: A direct approach for computing and analyzing core ionization energies. The Journal of Chemical Physics, 151 (13). 134106pp. doi:10.1063/1.5116908
Shushkov, Philip, Miller, Thomas F. (2019) Real-time density-matrix coupled-cluster approach for closed and open systems at finite temperature. The Journal of Chemical Physics, 151 (13). 134107pp. doi:10.1063/1.5121749
Ballal, Deepti, Lu, Qing, Raju, Muralikrishna, Song, Xueyu (2019) Studying vapor-liquid transition using a generalized ensemble. The Journal of Chemical Physics, 151 (13). 134108pp. doi:10.1063/1.5116252
Church, Matthew S., Ananth, Nandini (2019) Semiclassical dynamics in the mixed quantum-classical limit. The Journal of Chemical Physics, 151 (13). 134109pp. doi:10.1063/1.5117160
Bokhan, Denis, Trubnikov, Dmitrii N., Perera, Ajith, Bartlett, Rodney J. (2019) Similarity-transformed equation-of-motion coupled-cluster singles and doubles method with spin-orbit effects for excited states. The Journal of Chemical Physics, 151 (13). 134110pp. doi:10.1063/1.5121373
Nie, Chu, Geng, Jun, Marlow, William H. (2019) Formation free energies of clusters at high supersaturations. The Journal of Chemical Physics, 151 (13). 134111pp. doi:10.1063/1.5111943
Kwac, Kijeong, Cho, Minhaeng (2019) Differential evolution algorithm approach for describing vibrational solvatochromism. The Journal of Chemical Physics, 151 (13). 134112pp. doi:10.1063/1.5120777
Habecker, F., RĂśhse, R., KlĂźner, T. (2019) Dissipative quantum dynamics using the stochastic surrogate Hamiltonian approach. The Journal of Chemical Physics, 151 (13). 134113pp. doi:10.1063/1.5119195
Schelter, Ingo, Foerster, Johannes M., Gardiner, Alastair T., Roszak, Aleksander W., Cogdell, Richard J., Ullmann, G. Matthias, de Queiroz, Thiago Branquinho, KĂźmmel, Stephan (2019) Assessing density functional theory in real-time and real-space as a tool for studying bacteriochlorophylls and the light-harvesting complex 2. The Journal of Chemical Physics, 151 (13). 134114pp. doi:10.1063/1.5116779
Dannenhoffer-Lafage, Thomas, Wagner, Jacob W., Durumeric, Aleksander E. P., Voth, Gregory A. (2019) Compatible observable decompositions for coarse-grained representations of real molecular systems. The Journal of Chemical Physics, 151 (13). 134115pp. doi:10.1063/1.5116027
Karandashev, Konstantin, Vaníček, Jiří (2019) Accelerating equilibrium isotope effect calculations. II. Stochastic implementation of direct estimators. The Journal of Chemical Physics, 151 (13). 134116pp. doi:10.1063/1.5124995
Nielsen, Anders B., Hansen, Michael Ryan, Andersen, Jørgen Ellegaard, Vosegaard, Thomas (2019) Single-spin vector analysis of strongly coupled nuclei in TOCSY NMR experiments. The Journal of Chemical Physics, 151 (13). 134117pp. doi:10.1063/1.5123046
Onuki, Akira (2019) Theory of applying heat flow from thermostatted boundary walls: Dissipative and local-equilibrium responses and fluctuation theorems. The Journal of Chemical Physics, 151 (13). 134118pp. doi:10.1063/1.5110877
NdenguĂŠ, Steve, Scribano, Yohann, Gatti, Fabien, Dawes, Richard (2019) State-to-state inelastic rotational cross sections in five-atom systems with the multiconfiguration time dependent Hartree method. The Journal of Chemical Physics, 151 (13). 134301pp. doi:10.1063/1.5119381
Asfandiarov, N. L., Modelli, A., Pshenichnyuk, S. A., Rakhmeev, R. G., Tayupov, M. M., Tseplin, E. E., Tseplina, S. N. (2019) Dissociative electron attachment to 3-benzelidenephthalide and phenolphthalein molecules. The Journal of Chemical Physics, 151 (13). 134302pp. doi:10.1063/1.5119777
Paul, Anam C., Sharma, Ketan, Reza, Md Asmaul, Telfah, Hamzeh, Miller, Terry A., Liu, Jinjun (2019) Laser-induced fluorescence and dispersed-fluorescence spectroscopy of the Ã2E−X̃2A1 transition of jet-cooled calcium methoxide (CaOCH3) radicals. The Journal of Chemical Physics, 151 (13). 134303pp. doi:10.1063/1.5104278
Ishii, Tetsuro, Ando, Saki, Isozaki, Tasuku, Takeuchi, Ryo, Kashihara, Wataru, Suzuki, Tadashi (2019) Two-photon absorption property of Cl-substituted diphenylacetylenes by optical-probing photoacoustic spectroscopy. The Journal of Chemical Physics, 151 (13). 134304pp. doi:10.1063/1.5121505
Byun, Young-Moo, Öğüt, Serdar (2019) Practical GW scheme for electronic structure of 3d-transition-metal monoxide anions: ScO−, TiO−, CuO−, and ZnO−. The Journal of Chemical Physics, 151 (13). 134305pp. doi:10.1063/1.5118671
Toffoli, Daniele, Ponzi, Aurora, Bernes, Elisa, de Simone, Monica, Grazioli, Cesare, Coreno, Marcello, Stredansky, Matus, Cossaro, Albano, Fronzoni, Giovanna (2019) Correlation effects in B1s core-excited states of boronic-acid derivatives: An experimental and computational study. The Journal of Chemical Physics, 151 (13). 134306pp. doi:10.1063/1.5120175
Alghamdi, Maha, Zhang, Jie, Kong, Wei (2019) Doping with multiple cations and failure of charge transfer in large ionized helium droplets. The Journal of Chemical Physics, 151 (13). 134307pp. doi:10.1063/1.5123735
Wang, Enliang, Shan, Xu, Shen, Zhenjie, Gong, Maomao, Tang, Yaguo, Chen, Xiangjun (2019) Fragmentation dynamics of nitrogen trifluoride induced by electron collision. The Journal of Chemical Physics, 151 (13). 134308pp. doi:10.1063/1.5123288
Wang, Zhiwei, Zhang, Chunfeng, Wang, Rui, Wang, Guodong, Wang, Xiaoyong, Xiao, Min (2019) Weakly coupled triplet pair states probed by quantum beating in delayed fluorescence in tetracene crystals. The Journal of Chemical Physics, 151 (13). 134309pp. doi:10.1063/1.5110188
van den Wildenberg, Stephan, Mignolet, Benoit, Levine, R. D., Remacle, F. (2019) Temporal and spatially resolved imaging of the correlated nuclear-electronic dynamics and of the ionized photoelectron in a coherently electronically highly excited vibrating LiH molecule. The Journal of Chemical Physics, 151 (13). 134310pp. doi:10.1063/1.5116250
Salcedo, Elvin D., Nguyen, Hong T., Hoy, Robert S. (2019) Factors influencing thermal solidification of bent-core trimers. The Journal of Chemical Physics, 151 (13). 134501pp. doi:10.1063/1.5121163
Galand, Quentin, Van Vaerenbergh, StĂŠfan, KĂśhler, Werner, Khlybov, Oleg, Lyubimova, Tatyana, Mialdun, Aliaksandr, Ryzhkov, Ilya, Shevtsova, Valentina, Triller, Thomas (2019) Results of the DCMIX1 experiment on measurement of Soret coefficients in ternary mixtures of hydrocarbons under microgravity conditions on the ISS. The Journal of Chemical Physics, 151 (13). 134502pp. doi:10.1063/1.5100595
Dragoni, Daniele, Bernasconi, Marco (2019) Structural and electronic properties of liquid, amorphous, and supercooled liquid phases of In2Te5 from first-principles. The Journal of Chemical Physics, 151 (13). 134503pp. doi:10.1063/1.5117781
Zeron, I. M., Abascal, J. L. F., Vega, C. (2019) A force field of Li+, Na+, K+, Mg2+, Ca2+, Cl−, and SO42− in aqueous solution based on the TIP4P/2005 water model and scaled charges for the ions. The Journal of Chemical Physics, 151 (13). 134504pp. doi:10.1063/1.5121392
Talewar, Sukhpreet K., Halukeerthi, Siriney O., Riedlaicher, Regina, Shephard, Jacob J., Clout, Alexander E., Rosu-Finsen, Alexander, Williams, Gareth R., Langhoff, Arne, Johannsmann, Diethelm, Salzmann, Christoph G. (2019) Gaseous “nanoprobes” for detecting gas-trapping environments in macroscopic films of vapor-deposited amorphous ice. The Journal of Chemical Physics, 151 (13). 134505pp. doi:10.1063/1.5113505
Zhang, Yachao (2019) Calculating spin crossover temperatures by a first-principles LDA+U scheme with parameter U evaluated from GW. The Journal of Chemical Physics, 151 (13). 134701pp. doi:10.1063/1.5124239
Buz, Enes, Zhou, Dongming, Kittilstved, Kevin R. (2019) Air-stable n-type Fe-doped ZnO colloidal nanocrystals. The Journal of Chemical Physics, 151 (13). 134702pp. doi:10.1063/1.5124947
Scheidt, Rebecca A., Kamat, Prashant V. (2019) Temperature-driven anion migration in gradient halide perovskites. The Journal of Chemical Physics, 151 (13). 134703pp. doi:10.1063/1.5120270
Kim, Jihyun, Weber, Isabella, Buchner, Florian, Schnaidt, Johannes, Behm, R. Jürgen (2019) Surface chemistry and electrochemistry of an ionic liquid and lithium on Li4Ti5O12(111)—A model study of the anode|electrolyte interface. The Journal of Chemical Physics, 151 (13). 134704pp. doi:10.1063/1.5119765
Frank, Michael, Papanikolaou, Michail, Drikakis, Dimitris, Salonitis, Konstantinos (2019) Heat transfer across a fractal surface. The Journal of Chemical Physics, 151 (13). 134705pp. doi:10.1063/1.5115585
Drake, Gryphon A., Flanagan, Joseph C., Shim, Moonsub (2019) Highly luminescent double-heterojunction nanorods. The Journal of Chemical Physics, 151 (13). 134706pp. doi:10.1063/1.5121159
Schneemilch, M., Quirke, N. (2019) Free energy of adhesion of lipid bilayers on titania surfaces. The Journal of Chemical Physics, 151 (13). 134707pp. doi:10.1063/1.5120810
Chaika, M. A., Tomala, R., Strek, W., Hreniak, D., Dluzewski, P., Morawiec, K., Mateychenko, P. V., Fedorov, A. G., Doroshenko, A. G., Parkhomenko, S. V., Lesniewska-Matys, K., Podniesinski, D., Kozłowska, A., Mancardi, G., Vovk, O. M. (2019) Kinetics of Cr3+ to Cr4+ ion valence transformations and intra-lattice cation exchange of Cr4+ in Cr,Ca:YAG ceramics used as laser gain and passive Q-switching media. The Journal of Chemical Physics, 151 (13). 134708pp. doi:10.1063/1.5118321
Munaò, Gianmarco, Saija, Franz (2019) Monte Carlo simulation and integral equation study of Hertzian spheres in the low-temperature regime. The Journal of Chemical Physics, 151 (13). 134901pp. doi:10.1063/1.5121007
Lee, Cheng-Tai, Terentjev, Eugene M. (2019) Structural effects of cap, crack, and intrinsic curvature on the microtubule catastrophe kinetics. The Journal of Chemical Physics, 151 (13). 135101pp. doi:10.1063/1.5122304
Yost, Dillon C., Yao, Yi, Kanai, Yosuke (2019) Erratum: “Propagation of maximally localized Wannier functions in real-time TDDFT” [J. Chem. Phys. 150, 194113 (2019)]. The Journal of Chemical Physics, 151 (13). 139901pp. doi:10.1063/1.5124803
Krupa, Pawel, Quoc Huy, Pham Dinh, Li, Mai Suan (2019) Publisher’s Note: “Properties of monomeric Aβ42 probed by different sampling methods and force fields: Role of energy components” [J. Chem. Phys. 151, 055101 (2019)]. The Journal of Chemical Physics, 151 (13). 139902pp. doi:10.1063/1.5128605
Bensberg, Moritz, Neugebauer, Johannes (2019) Erratum: “Automatic basis-set adaptation in projection-based embedding” [J. Chem. Phys. 150, 184104 (2019)]. The Journal of Chemical Physics, 151 (13). 139903pp. doi:10.1063/1.5121599

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