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(2017, September) The Journal of Chemical Physics Vol. 147 (12) AIP Publishing

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Reference TypeJournal (issue)
JournalThe Journal of Chemical Physics
Year2017 (September)Volume147
Issue<   12   >
PublisherAIP Publishing
Mindat Ref. ID2393535Long-form Identifiermindat:1:5:2393535:6
GUID0
Full Reference(2017, September) The Journal of Chemical Physics Vol. 147 (12) AIP Publishing
Plain Text(2017, September) The Journal of Chemical Physics Vol. 147 (12) AIP Publishing
In(2017) The Journal of Chemical Physics Vol. 147. AIP Publishing

Contains

Pavošević, Fabijan, Peng, Chong, Ortiz, J. V., Valeev, Edward F. (2017) Communication: Explicitly correlated formalism for second-order single-particle Green’s function. The Journal of Chemical Physics, 147 (12). 121101pp. doi:10.1063/1.5000916
Fitzner, Martin, Joly, Laurent, Ma, Ming, Sosso, Gabriele C., Zen, Andrea, Michaelides, Angelos (2017) Communication: Truncated non-bonded potentials can yield unphysical behavior in molecular dynamics simulations of interfaces. The Journal of Chemical Physics, 147 (12). 121102pp. doi:10.1063/1.4997698
Galparsoro, Oihana, Busnengo, Heriberto Fabio, Juaristi, Joseba Iñaki, Crespos, Cédric, Alducin, Maite, Larregaray, Pascal (2017) Communication: Hot-atom abstraction dynamics of hydrogen from tungsten surfaces: The role of surface structure. The Journal of Chemical Physics, 147 (12). 121103pp. doi:10.1063/1.4997127
Chen, Renai, Craven, Galen T., Nitzan, Abraham (2017) Electron-transfer-induced and phononic heat transport in molecular environments. The Journal of Chemical Physics, 147 (12). 124101pp. doi:10.1063/1.4990410
Lees, Eitan, Rokkam, Srujan, Shanbhag, Sachin, Gunzburger, Max (2017) The electroneutrality constraint in nonlocal models. The Journal of Chemical Physics, 147 (12). 124102pp. doi:10.1063/1.5003915
Miranda-Quintana, Ramón Alain, Chattaraj, Pratim K., Ayers, Paul W. (2017) Finite temperature grand canonical ensemble study of the minimum electrophilicity principle. The Journal of Chemical Physics, 147 (12). 124103pp. doi:10.1063/1.4996443
Silveira, Ana J., Abreu, Charlles R. A. (2017) Molecular dynamics with rigid bodies: Alternative formulation and assessment of its limitations when employed to simulate liquid water. The Journal of Chemical Physics, 147 (12). 124104pp. doi:10.1063/1.5003636
Scott, Charles J. C., Thom, Alex J. W. (2017) Stochastic coupled cluster theory: Efficient sampling of the coupled cluster expansion. The Journal of Chemical Physics, 147 (12). 124105pp. doi:10.1063/1.4991795
Guan, Xiangying, Chakrabarti, Raj (2017) Molecular system identification for enzyme directed evolution and design. The Journal of Chemical Physics, 147 (12). 124106pp. doi:10.1063/1.4996838
Wang, Han, Fang, Jun, Gao, Xingyu (2017) The optimal particle-mesh interpolation basis. The Journal of Chemical Physics, 147 (12). 124107pp. doi:10.1063/1.4994857
Miyashita, Naoyuki, Yonezawa, Yasushige (2017) On-the-fly analysis of molecular dynamics simulation trajectories of proteins using the Bayesian inference method. The Journal of Chemical Physics, 147 (12). 124108pp. doi:10.1063/1.4997099
Straatsma, C. J. E., Fabrikant, M. I., Douberly, G. E., Lewandowski, H. J. (2017) Production of carbon clusters C3 to C12 with a cryogenic buffer-gas beam source. The Journal of Chemical Physics, 147 (12). 124201pp. doi:10.1063/1.4995237
Milner, A. A., Korobenko, A., Hepburn, J. W., Milner, V. (2017) Probing molecular potentials with an optical centrifuge. The Journal of Chemical Physics, 147 (12). 124202pp. doi:10.1063/1.5004788
Bop, C. T., Trabelsi, T., Hammami, K., Mogren Al Mogren, M., Lique, F., Hochlaf, M. (2017) Cold collisions of SH− with He: Potential energy surface and rate coefficients. The Journal of Chemical Physics, 147 (12). 124301pp. doi:10.1063/1.4994970
Olson, Courtney M., Grofe, Adam, Huber, Christopher J., Spector, Ivan C., Gao, Jiali, Massari, Aaron M. (2017) Enhanced vibrational solvatochromism and spectral diffusion by electron rich substituents on small molecule silanes. The Journal of Chemical Physics, 147 (12). 124302pp. doi:10.1063/1.5003908
Jin, Bing, Clouthier, Dennis J., Tarroni, Riccardo (2017) A stimulated emission study of the ground state bending levels of BH2 through the barrier to linearity and ab initio calculations of near-spectroscopic accuracy. The Journal of Chemical Physics, 147 (12). 124303pp. doi:10.1063/1.4990760
Fedorov, Dmitry A., Barnes, Dustin K., Varganov, Sergey A. (2017) Ab initio calculations of spectroscopic constants and vibrational state lifetimes of diatomic alkali-alkaline-earth cations. The Journal of Chemical Physics, 147 (12). 124304pp. doi:10.1063/1.4986818
Mansikkamäki, Akseli, Popov, Alexey A., Deng, Qingming, Iwahara, Naoya, Chibotaru, Liviu F. (2017) Interplay of spin-dependent delocalization and magnetic anisotropy in the ground and excited states of [Gd2@C78]− and [Gd2@C80]−. The Journal of Chemical Physics, 147 (12). 124305pp. doi:10.1063/1.5004183
McNary, Christopher P., Armentrout, P. B. (2017) Non-adiabatic behavior in the homolytic and heterolytic bond dissociation of protonated hydrazine: A guided ion beam and theoretical investigation. The Journal of Chemical Physics, 147 (12). 124306pp. doi:10.1063/1.4997415
Koop, Alexander, Gantefoer, Gerd (2017) On the linewidth in photoelectron spectra of size-selected clusters. The Journal of Chemical Physics, 147 (12). 124307pp. doi:10.1063/1.5004399
McCracken, Gregory A., Kaldun, Andreas, Liekhus-Schmaltz, Chelsea, Bucksbaum, Philip H. (2017) Geometric dependence of strong field enhanced ionization in D2O. The Journal of Chemical Physics, 147 (12). 124308pp. doi:10.1063/1.4997253
Kumar, Manoj, Finney, Brian A., Francisco, Joseph S. (2017) Intramolecular hydrogen bonding in malonaldehyde and its radical analogues. The Journal of Chemical Physics, 147 (12). 124309pp. doi:10.1063/1.4996563
Domingos, Sérgio R., Pérez, Cristóbal, Schnell, Melanie (2017) On the structural intricacies of a metabolic precursor: Direct spectroscopic detection of water-induced conformational reshaping of mevalonolactone. The Journal of Chemical Physics, 147 (12). 124310pp. doi:10.1063/1.4997162
Shin, Joong-Won, Bernstein, Elliot R. (2017) IR + VUV double resonance spectroscopy and extended density functional theory studies of ketone solvation by alcohol: 2-butanone·(methanol)n, n = 1–4 clusters. The Journal of Chemical Physics, 147 (12). 124311pp. doi:10.1063/1.4995997
Alonso, Elena R., Kolesniková, Lucie, Alonso, José L. (2017) Laser ablated hydantoin: A high resolution rotational study. The Journal of Chemical Physics, 147 (12). 124312pp. doi:10.1063/1.4994799
van Damme, R., van der Meer, B., van den Broeke, J. J., Smallenburg, F., Filion, L. (2017) Phase and vacancy behaviour of hard “slanted” cubes. The Journal of Chemical Physics, 147 (12). 124501pp. doi:10.1063/1.5001483
Banerjee, Puja, Bagchi, Biman (2017) A mode-coupling theory analysis of the observed diffusion anomaly in aqueous polyatomic ions. The Journal of Chemical Physics, 147 (12). 124502pp. doi:10.1063/1.4994631
Park, Yoonjae, Kim, Jeongmin, Sung, Bong June (2017) Translation-rotation decoupling of tracers of locally favorable structures in glass-forming liquids. The Journal of Chemical Physics, 147 (12). 124503pp. doi:10.1063/1.4994643
Ríos de Anda, Ioatzin, Turci, Francesco, Sear, Richard P., Royall, C. Patrick (2017) Long-lived non-equilibrium interstitial solid solutions in binary mixtures. The Journal of Chemical Physics, 147 (12). 124504pp. doi:10.1063/1.4985917
Bansal, Artee, Chapman, Walter G., Asthagiri, D. (2017) Quasichemical theory and the description of associating fluids relative to a reference: Multiple bonding of a single site solute. The Journal of Chemical Physics, 147 (12). 124505pp. doi:10.1063/1.4997663
Minato, Taketoshi, Araki, Yuki, Umeda, Kenichi, Yamanaka, Toshiro, Okazaki, Ken-ichi, Onishi, Hiroshi, Abe, Takeshi, Ogumi, Zempachi (2017) Interface structure between tetraglyme and graphite. The Journal of Chemical Physics, 147 (12). 124701pp. doi:10.1063/1.4996226
Xue, Yuanbin, Shan, Yueyue, Xu, Hu (2017) First-principles study on the initial decomposition process of CH3NH3PbI3. The Journal of Chemical Physics, 147 (12). 124702pp. doi:10.1063/1.4995496
Kandagal, Vinay S., Chen, Fangfang, Jónsson, Erlendur, Pringle, Jennifer M., Forsyth, Maria (2017) Molecular simulation study of CO2 and N2 absorption in a phosphonium based organic ionic plastic crystal. The Journal of Chemical Physics, 147 (12). 124703pp. doi:10.1063/1.4993654
Kollmannsberger, Sebastian L., Walenta, Constantin A., Winnerl, Andrea, Knoller, Fabian, Pereira, Rui N., Tschurl, Martin, Stutzmann, Martin, Heiz, Ueli (2017) Ethanol surface chemistry on MBE-grown GaN(0001), GaOx/GaN(0001), and Ga2O3(2¯01). The Journal of Chemical Physics, 147 (12). 124704pp. doi:10.1063/1.4994141
Antila, Hanne S., Van Tassel, Paul R., Sammalkorpi, Maria (2017) Repulsion between oppositely charged rod-shaped macromolecules: Role of overcharging and ionic confinement. The Journal of Chemical Physics, 147 (12). 124901pp. doi:10.1063/1.4993492
Singh, Awaneesh, Singh, Amrita, Chakraborti, Anirban (2017) Effect of bond-disorder on the phase-separation kinetics of binary mixtures: A Monte Carlo simulation study. The Journal of Chemical Physics, 147 (12). 124902pp. doi:10.1063/1.5004563
Rusakov, V. V., Raikher, Yu. L. (2017) Magnetic response of a viscoelastic ferrodispersion: From a nearly Newtonian ferrofluid to a Jeffreys ferrogel. The Journal of Chemical Physics, 147 (12). 124903pp. doi:10.1063/1.4989752
Menichetti, Roberto, Kanekal, Kiran H., Kremer, Kurt, Bereau, Tristan (2017) In silico screening of drug-membrane thermodynamics reveals linear relations between bulk partitioning and the potential of mean force. The Journal of Chemical Physics, 147 (12). 125101pp. doi:10.1063/1.4987012
Hayashi, Tomohiko, Yasuda, Satoshi, Škrbić, Tatjana, Giacometti, Achille, Kinoshita, Masahiro (2017) Unraveling protein folding mechanism by analyzing the hierarchy of models with increasing level of detail. The Journal of Chemical Physics, 147 (12). 125102pp. doi:10.1063/1.4999376
Rodgers, Jocelyn M., Hemley, Russell J., Ichiye, Toshiko (2017) Quasiharmonic analysis of protein energy landscapes from pressure-temperature molecular dynamics simulations. The Journal of Chemical Physics, 147 (12). 125103pp. doi:10.1063/1.5003823
Yi, Shasha, Pan, Cong, Hu, Zhonghan (2017) Note: A pairwise form of the Ewald sum for non-neutral systems. The Journal of Chemical Physics, 147 (12). 126101pp. doi:10.1063/1.4998320

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