Ab initio 3D potential energy and dipole moment surfaces for the CH4–Ar complex: Collision-induced intensity and dimer content (English)
- New search for: Kalugina, Yulia N.
- New search for: Lokshtanov, Sergei E.
- New search for: Cherepanov, Victor N.
- New search for: Vigasin, Andrey A.
- New search for: Kalugina, Yulia N.
- New search for: Lokshtanov, Sergei E.
- New search for: Cherepanov, Victor N.
- New search for: Vigasin, Andrey A.
In:
The Journal of Chemical Physics
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144
, 5
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7
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2016
- Article (Journal) / Electronic Resource
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Title:Ab initio 3D potential energy and dipole moment surfaces for the CH4–Ar complex: Collision-induced intensity and dimer content
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Contributors:Kalugina, Yulia N. ( author ) / Lokshtanov, Sergei E. ( author ) / Cherepanov, Victor N. ( author ) / Vigasin, Andrey A. ( author )
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Published in:The Journal of Chemical Physics ; 144, 5 ; 7
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Publisher:
- New search for: AIP Publishing LLC
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Publication date:2016-02-07
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Size:7 pages
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ISSN:
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DOI:
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Type of media:Article (Journal)
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Type of material:Electronic Resource
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Language:English
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Keywords:
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Source:
Table of contents – Volume 144, Issue 5
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
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Could the description on polynuclear superhalogens by DFT be comparable with high-level ab initio results? A comparison between DFT and CCSD(T)Sun, Yin-Yin / Li, Jin-Feng / Li, Miao-Miao / Zhou, Fu-Qiang / Li, Jian-Li / Yin, Bing et al. | 2016
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Communication: Consistent interpretation of molecular simulation kinetics using Markov state models biased with external informationRudzinski, Joseph F. / Kremer, Kurt / Bereau, Tristan et al. | 2016
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Efficient linear-scaling second-order Møller-Plesset perturbation theory: The divide–expand–consolidate RI-MP2 modelBaudin, Pablo / Ettenhuber, Patrick / Reine, Simen / Kristensen, Kasper / Kjærgaard, Thomas et al. | 2016
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Characterizing metastable states beyond energies and lifetimes: Dyson orbitals and transition dipole momentsJagau, Thomas-C. / Krylov, Anna I. et al. | 2016
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Effective electrostatic interactions among charged thermo-responsive microgels immersed in a simple electrolyteGonzález-Mozuelos, P. et al. | 2016
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Self-diffusion in the non-Newtonian regime of shearing liquid crystal model systems based on the Gay-Berne potentialSarman, Sten / Wang, Yong-Lei / Laaksonen, Aatto et al. | 2016
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A theoretical simulation of the resonant Raman spectroscopy of the H2O⋯Cl2 and H2O⋯Br2 halogen-bonded complexesFranklin-Mergarejo, Ricardo / Rubayo-Soneira, Jesús / Halberstadt, Nadine / Janda, Kenneth C. / Apkarian, V. Ara et al. | 2016
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Isotope effects of ground and lowest lying vibrational states of H complexesAnsari, Narjes / Meyer, Hans-Dieter et al. | 2016
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A theoretical investigation of the structural and electronic properties of 55-atom nanoclusters: The examples of Y–Tc and PtBatista, Krys E. A. / Piotrowski, Maurício J. / Chaves, Anderson S. / Da Silva, Juarez L. F. et al. | 2016
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High pressure dielectric studies on the structural and orientational glassKaminska, E. / Tarnacka, M. / Jurkiewicz, K. / Kaminski, K. / Paluch, M. et al. | 2016
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Observation of Fano line shapes in infrared vibrational spectra of CO2 adsorbed on Cu(997) and Cu(111)Koitaya, Takanori / Shiozawa, Yuichiro / Mukai, Kozo / Yoshimoto, Shinya / Yoshinobu, Jun et al. | 2016
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Surface tension of the two center Lennard-Jones plus point dipole fluidWerth, Stephan / Horsch, Martin / Hasse, Hans et al. | 2016
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1H NMR relaxometry and quadrupole relaxation enhancement as a sensitive probe of dynamical properties of solids—[C(NH2)3]3Bi2I9 as an exampleFlorek-Wojciechowska, M. / Wojciechowski, M. / Jakubas, R. / Brym, Sz. / Kruk, D. et al. | 2016
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A new discretization for the polarizable continuum model within the domain decomposition paradigmStamm, Benjamin / Cancès, Eric / Lipparini, Filippo / Maday, Yvon et al. | 2016
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A simple quasi-diabatization scheme suitable for spectroscopic problems based on one-electron properties of interacting statesCave, Robert J. / Stanton, John F. et al. | 2016
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Time-resolved photoelectron spectroscopy of a dinuclear Pt(II) complex: Tunneling autodetachment from both singlet and triplet excited states of a molecular dianionWinghart, Marc-Oliver / Yang, Ji-Ping / Vonderach, Matthias / Unterreiner, Andreas-Neil / Huang, Dao-Ling / Wang, Lai-Sheng / Kruppa, Sebastian / Riehn, Christoph / Kappes, Manfred M. et al. | 2016
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Non-adiabatic dynamics of molecules in optical cavitiesKowalewski, Markus / Bennett, Kochise / Mukamel, Shaul et al. | 2016
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Variational tensor approach for approximating the rare-event kinetics of macromolecular systemsNüske, Feliks / Schneider, Reinhold / Vitalini, Francesca / Noé, Frank et al. | 2016
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Critical analysis of fragment-orbital DFT schemes for the calculation of electronic coupling valuesSchober, Christoph / Reuter, Karsten / Oberhofer, Harald et al. | 2016
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Ab initio molecular dynamics with nuclear quantum effects at classical cost: Ring polymer contraction for density functional theoryMarsalek, Ondrej / Markland, Thomas E. et al. | 2016
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Accurate molecular dynamics and nuclear quantum effects at low cost by multiple steps in real and imaginary time: Using density functional theory to accelerate wavefunction methodsKapil, V. / VandeVondele, J. / Ceriotti, M. et al. | 2016
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Natural occupation numbers in two-electron quantum ringsTognetti, Vincent / Loos, Pierre-François et al. | 2016
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On the mean kinetic energy of the proton in strong hydrogen bonded systemsFinkelstein, Y. / Moreh, R. / Shang, S. L. / Shchur, Ya. / Wang, Y. / Liu, Z. K. et al. | 2016
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Viscoelasticity of glycerol at ultra-high frequencies investigated via molecular dynamics simulationsLacevic, Naida M. / Sader, John E. et al. | 2016
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Note: A new truncation correction for the configurational temperature extends its applicability to interaction potentials with a discontinuous forceLervik, Anders / Wilhelmsen, Øivind / Trinh, Thuat T. / Blokhuis, Edgar M. et al. | 2016
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Complex multireference configuration interaction calculations for the K-vacancy Auger states of Nq+ (q = 2-5) ionsPeng, Yi-Geng / Wu, Yong / Zhu, Lin-Fan / Zhang, Song Bin / Wang, Jian-Guo / Liebermann, H.-P. / Buenker, R. J. et al. | 2016
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Self-consistent second-order Green’s function perturbation theory for periodic systemsRusakov, Alexander A. / Zgid, Dominika et al. | 2016
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Erratum: “A transformed framework for dynamic correlation in multireference problems” [J. Chem. Phys. 142, 124107 (2015)]Sokolov, Alexander Yu. / Chan, Garnet Kin-Lic et al. | 2016
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Ab initio 3D potential energy and dipole moment surfaces for the CH4–Ar complex: Collision-induced intensity and dimer contentKalugina, Yulia N. / Lokshtanov, Sergei E. / Cherepanov, Victor N. / Vigasin, Andrey A. et al. | 2016
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Lattice constants and expansivities of gas hydrates from 10 K up to the stability limitHansen, T. C. / Falenty, A. / Kuhs, W. F. et al. | 2016
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Communication: Librational dynamics in water, sI and sII clathrate hydrates, and ice Ih: Molecular-dynamics insightsBurnham, Christian J. / English, Niall J. et al. | 2016
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The interplay of intrinsic disorder and macromolecular crowding on α-synuclein fibril formationShirai, Nobu C. / Kikuchi, Macoto et al. | 2016
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H-bonding of an NH3 gas molecule to H2O/Pt(111) — A barrier-free pathHenkelman, Graeme / Feibelman, Peter J. et al. | 2016
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Energy landscapes and persistent minimaCarr, Joanne M. / Mazauric, Dorian / Cazals, Frédéric / Wales, David J. et al. | 2016
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Time-dependent wave packet averaged vibrational frequencies from femtosecond stimulated Raman spectraWu, Yue-Chao / Zhao, Bin / Lee, Soo-Y. et al. | 2016
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Phase space barriers and dividing surfaces in the absence of critical points of the potential energy: Application to roaming in ozoneMauguière, Frédéric A. L. / Collins, Peter / Kramer, Zeb C. / Carpenter, Barry K. / Ezra, Gregory S. / Farantos, Stavros C. / Wiggins, Stephen et al. | 2016