Ab initio calculations of spectroscopic constants and vibrational state lifetimes of diatomic alkali-alkaline-earth cations (English)
- New search for: Fedorov, Dmitry A.
- New search for: Barnes, Dustin K.
- New search for: Varganov, Sergey A.
- New search for: Fedorov, Dmitry A.
- New search for: Barnes, Dustin K.
- New search for: Varganov, Sergey A.
In:
The Journal of Chemical Physics
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147
, 12
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6
;
2017
- Article (Journal) / Electronic Resource
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Title:Ab initio calculations of spectroscopic constants and vibrational state lifetimes of diatomic alkali-alkaline-earth cations
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Additional title:Fedorov, Barnes, and Varganov
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Contributors:
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Published in:The Journal of Chemical Physics ; 147, 12 ; 6
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Publisher:
- New search for: AIP Publishing LLC
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Publication date:2017-09-28
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Size:6 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 147, Issue 12
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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Repulsion between oppositely charged rod-shaped macromolecules: Role of overcharging and ionic confinementAntila, Hanne S. / Van Tassel, Paul R. / Sammalkorpi, Maria et al. | 2017
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Geometric dependence of strong field enhanced ionization in D2OMcCracken, Gregory A. / Kaldun, Andreas / Liekhus-Schmaltz, Chelsea / Bucksbaum, Philip H. et al. | 2017
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On the linewidth in photoelectron spectra of size-selected clustersKoop, Alexander / Gantefoer, Gerd et al. | 2017
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Note: A pairwise form of the Ewald sum for non-neutral systemsYi, Shasha / Pan, Cong / Hu, Zhonghan et al. | 2017
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Effect of bond-disorder on the phase-separation kinetics of binary mixtures: A Monte Carlo simulation studySingh, Awaneesh / Singh, Amrita / Chakraborti, Anirban et al. | 2017
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The optimal particle-mesh interpolation basisWang, Han / Fang, Jun / Gao, Xingyu et al. | 2017
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Quasichemical theory and the description of associating fluids relative to a reference: Multiple bonding of a single site soluteBansal, Artee / Chapman, Walter G. / Asthagiri, D. et al. | 2017
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In silico screening of drug-membrane thermodynamics reveals linear relations between bulk partitioning and the potential of mean forceMenichetti, Roberto / Kanekal, Kiran H. / Kremer, Kurt / Bereau, Tristan et al. | 2017
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On-the-fly analysis of molecular dynamics simulation trajectories of proteins using the Bayesian inference methodMiyashita, Naoyuki / Yonezawa, Yasushige et al. | 2017
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Translation-rotation decoupling of tracers of locally favorable structures in glass-forming liquidsPark, Yoonjae / Kim, Jeongmin / Sung, Bong June et al. | 2017
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Interplay of spin-dependent delocalization and magnetic anisotropy in the ground and excited states of [Gd2@C78]− and [Gd2@C80]−Mansikkamäki, Akseli / Popov, Alexey A. / Deng, Qingming / Iwahara, Naoya / Chibotaru, Liviu F. et al. | 2017
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Phase and vacancy behaviour of hard “slanted” cubesvan Damme, R. / van der Meer, B. / van den Broeke, J. J. / Smallenburg, F. / Filion, L. et al. | 2017
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Stochastic coupled cluster theory: Efficient sampling of the coupled cluster expansionScott, Charles J. C. / Thom, Alex J. W. et al. | 2017
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Electron-transfer-induced and phononic heat transport in molecular environmentsChen, Renai / Craven, Galen T. / Nitzan, Abraham et al. | 2017
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First-principles study on the initial decomposition process of CH3NH3PbI3Xue, Yuanbin / Shan, Yueyue / Xu, Hu et al. | 2017
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Communication: Explicitly correlated formalism for second-order single-particle Green’s functionPavošević, Fabijan / Peng, Chong / Ortiz, J. V. / Valeev, Edward F. et al. | 2017
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Cold collisions of SH− with He: Potential energy surface and rate coefficientsBop, C. T. / Trabelsi, T. / Hammami, K. / Mogren Al Mogren, M. / Lique, F. / Hochlaf, M. et al. | 2017
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Magnetic response of a viscoelastic ferrodispersion: From a nearly Newtonian ferrofluid to a Jeffreys ferrogelRusakov, V. V. / Raikher, Yu. L. et al. | 2017
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Ab initio calculations of spectroscopic constants and vibrational state lifetimes of diatomic alkali-alkaline-earth cationsFedorov, Dmitry A. / Barnes, Dustin K. / Varganov, Sergey A. et al. | 2017
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Non-adiabatic behavior in the homolytic and heterolytic bond dissociation of protonated hydrazine: A guided ion beam and theoretical investigationMcNary, Christopher P. / Armentrout, P. B. et al. | 2017
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Molecular simulation study of CO2 and N2 absorption in a phosphonium based organic ionic plastic crystalKandagal, Vinay S. / Chen, Fangfang / Jónsson, Erlendur / Pringle, Jennifer M. / Forsyth, Maria et al. | 2017
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Laser ablated hydantoin: A high resolution rotational studyAlonso, Elena R. / Kolesniková, Lucie / Alonso, José L. et al. | 2017
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A stimulated emission study of the ground state bending levels of BH2 through the barrier to linearity and ab initio calculations of near-spectroscopic accuracyJin, Bing / Clouthier, Dennis J. / Tarroni, Riccardo et al. | 2017
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Unraveling protein folding mechanism by analyzing the hierarchy of models with increasing level of detailHayashi, Tomohiko / Yasuda, Satoshi / Škrbić, Tatjana / Giacometti, Achille / Kinoshita, Masahiro et al. | 2017
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Intramolecular hydrogen bonding in malonaldehyde and its radical analoguesLin, Chen / Kumar, Manoj / Finney, Brian A. / Francisco, Joseph S. / 林晨 et al. | 2017
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Interface structure between tetraglyme and graphiteMinato, Taketoshi / Araki, Yuki / Umeda, Kenichi / Yamanaka, Toshiro / Okazaki, Ken-ichi / Onishi, Hiroshi / Abe, Takeshi / Ogumi, Zempachi et al. | 2017
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On the structural intricacies of a metabolic precursor: Direct spectroscopic detection of water-induced conformational reshaping of mevalonolactoneDomingos, Sérgio R. / Pérez, Cristóbal / Schnell, Melanie et al. | 2017
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Communication: Truncated non-bonded potentials can yield unphysical behavior in molecular dynamics simulations of interfacesFitzner, Martin / Joly, Laurent / Ma, Ming / Sosso, Gabriele C. / Zen, Andrea / Michaelides, Angelos et al. | 2017
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Quasiharmonic analysis of protein energy landscapes from pressure-temperature molecular dynamics simulationsRodgers, Jocelyn M. / Hemley, Russell J. / Ichiye, Toshiko et al. | 2017
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Long-lived non-equilibrium interstitial solid solutions in binary mixturesRíos de Anda, Ioatzin / Turci, Francesco / Sear, Richard P. / Royall, C. Patrick et al. | 2017
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The electroneutrality constraint in nonlocal modelsLees, Eitan / Rokkam, Srujan / Shanbhag, Sachin / Gunzburger, Max et al. | 2017
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Finite temperature grand canonical ensemble study of the minimum electrophilicity principleMiranda-Quintana, Ramón Alain / Chattaraj, Pratim K. / Ayers, Paul W. et al. | 2017
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A mode-coupling theory analysis of the observed diffusion anomaly in aqueous polyatomic ionsBanerjee, Puja / Bagchi, Biman et al. | 2017
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Communication: Hot-atom abstraction dynamics of hydrogen from tungsten surfaces: The role of surface structureGalparsoro, Oihana / Busnengo, Heriberto Fabio / Juaristi, Joseba Iñaki / Crespos, Cédric / Alducin, Maite / Larregaray, Pascal et al. | 2017
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Molecular dynamics with rigid bodies: Alternative formulation and assessment of its limitations when employed to simulate liquid waterSilveira, Ana J. / Abreu, Charlles R. A. et al. | 2017
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Enhanced vibrational solvatochromism and spectral diffusion by electron rich substituents on small molecule silanesOlson, Courtney M. / Grofe, Adam / Huber, Christopher J. / Spector, Ivan C. / Gao, Jiali / Massari, Aaron M. et al. | 2017
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Molecular system identification for enzyme directed evolution and designGuan, Xiangying / Chakrabarti, Raj et al. | 2017
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Production of carbon clusters C3 to C12 with a cryogenic buffer-gas beam sourceStraatsma, C. J. E. / Fabrikant, M. I. / Douberly, G. E. / Lewandowski, H. J. et al. | 2017
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Probing molecular potentials with an optical centrifugeMilner, A. A. / Korobenko, A. / Hepburn, J. W. / Milner, V. et al. | 2017
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IR + VUV double resonance spectroscopy and extended density functional theory studies of ketone solvation by alcohol: 2-butanone·(methanol)n, n = 1–4 clustersShin, Joong-Won / Bernstein, Elliot R. et al. | 2017
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Ethanol surface chemistry on MBE-grown GaN(0001), GaOx/GaN(0001), and Ga2O3()Kollmannsberger, Sebastian L. / Walenta, Constantin A. / Winnerl, Andrea / Knoller, Fabian / Pereira, Rui N. / Tschurl, Martin / Stutzmann, Martin / Heiz, Ueli et al. | 2017