Ab initio and relativistic DFT study of spin–rotation and NMR shielding constants in XF6 molecules, X = S, Se, Te, Mo, and W (English)
- New search for: Ruud, Kenneth
- New search for: Demissie, Taye B.
- New search for: Jaszuński, Michał
- New search for: Ruud, Kenneth
- New search for: Demissie, Taye B.
- New search for: Jaszuński, Michał
In:
The Journal of Chemical Physics
;
140
, 19
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7
;
2014
- Article (Journal) / Electronic Resource
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Title:Ab initio and relativistic DFT study of spin–rotation and NMR shielding constants in XF6 molecules, X = S, Se, Te, Mo, and W
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Contributors:
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Published in:The Journal of Chemical Physics ; 140, 19 ; 7
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Publisher:
- New search for: American Institute of Physics
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Publication date:2014-05-21
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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 140, Issue 19
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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Communication: Imaging the effects of the antisymmetric-stretching excitation in the O(3P) + CH4(v3Pan, Huilin et al. | 2014
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Structural and phase transitions of one and two polymer mushrooms in poor solventYang, Delian / Wang, Qiang et al. | 2014
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Predictions for water clusters from a first-principles two- and three-body force fieldGóra, Urszula / Cencek, Wojciech / Podeszwa, Rafał / van der Avoird, Ad / Szalewicz, Krzysztof et al. | 2014
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Coherence penalty functional: A simple method for adding decoherence in Ehrenfest dynamicsAkimov, Alexey V. / Long, Run / Prezhdo, Oleg V. et al. | 2014
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Free energy of cluster formation and a new scaling relation for the nucleation rateTanaka, Kyoko K. / Diemand, Jürg / Angélil, Raymond / Tanaka, Hidekazu et al. | 2014
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Enhanced flow of core-softened fluids through narrow nanotubesBordin, José Rafael / Andrade, José S. / Diehl, Alexandre / Barbosa, Marcia C. et al. | 2014
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Dissociation pathways of a single dimethyl disulfide on Cu(111): Reaction induced by simultaneous excitation of two vibrational modesMotobayashi, Kenta / Kim, Yousoo / Arafune, Ryuichi / Ohara, Michiaki / Ueba, Hiromu / Kawai, Maki et al. | 2014
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An inversion-relaxation approach for sampling stationary points of spin model HamiltoniansHughes, Ciaran / Mehta, Dhagash / Wales, David J. et al. | 2014
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Structure, solvation, and dynamics of Mg2+, Ca2+, Sr2+, and Ba2+ complexes with 3-hydroxyflavone and perchlorate anion in acetonitrile medium: A molecular dynamics simulation studyAgieienko, Vira N. / Kolesnik, Yaroslav V. / Kalugin, Oleg N. et al. | 2014
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Concentration fluctuations in miscible polymer blends: Influence of temperature and chain rigidityDudowicz, Jacek / Freed, Karl F. / Douglas, Jack F. et al. | 2014
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Structural dynamics of phenylisothiocyanate in the light-absorbing excited states: Resonance Raman and complete active space self-consistent field calculation studyOuyang, Bing / Xue, Jia-Dan / Zheng, Xuming / Fang, Wei-Hai et al. | 2014
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Elastically cooperative activated barrier hopping theory of relaxation in viscous fluids. II. Thermal liquidsMirigian, Stephen / Schweizer, Kenneth S. et al. | 2014
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Statistical mechanical models for dissociative adsorption of O2 on metal(100) surfaces with blocking, steering, and funnelingEvans, James W. / Liu, Da-Jiang et al. | 2014
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Phase diagram of the CF4 monolayer and bilayer on graphiteThomas, Petros / Hess, George B. et al. | 2014
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Coating thickness and coverage effects on the forces between silica nanoparticles in waterSalerno, K. Michael / Ismail, Ahmed E. / Lane, J. Matthew D. / Grest, Gary S. et al. | 2014
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Conformation of polyelectrolytes in poor solvents: Variational approach and quantitative comparison with scaling predictionsTang, Haozhe / Liao, Qi / Zhang, Pingwen et al. | 2014
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Sampling the equilibrium kinetic network of Trp-cage in explicit solventDu, Weina / Bolhuis, Peter G. et al. | 2014
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Exact evaluation of the depletion force between nanospheres in a polydisperse polymer fluid under Θ conditionsWang, Haiqiang / Woodward, Clifford E. / Forsman, Jan et al. | 2014
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Biased gradient squared descent saddle point finding methodDuncan, Juliana / Wu, Qiliang / Promislow, Keith / Henkelman, Graeme et al. | 2014
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Fluctuating micro-heterogeneity in water–tert-butyl alcohol mixtures and lambda-type divergence of the mean cluster size with phase transition-like multiple anomaliesBanerjee, Saikat / Furtado, Jonathan / Bagchi, Biman et al. | 2014
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Determination of the thermodynamic correction factor of fluids confined in nano-metric slit pores from molecular simulationCollell, Julien / Galliero, Guillaume et al. | 2014
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Vapor liquid solid-hydride vapor phase epitaxy (VLS-HVPE) growth of ultra-long defect-free GaAs nanowires: Ab initio simulations supporting center nucleationAndré, Yamina / Lekhal, Kaddour / Hoggan, Philip / Avit, Geoffrey / Cadiz, Fabian / Rowe, Alistair / Paget, Daniel / Petit, Elodie / Leroux, Christine / Trassoudaine, Agnès et al. | 2014
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Two-dimensional fluorescence-detected coherent spectroscopy with absolute phasing by confocal imaging of a dynamic grating and 27-step phase-cyclingDe, Arijit K. / Monahan, Daniele / Dawlaty, Jahan M. / Fleming, Graham R. et al. | 2014
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Laser control of the radiationless decay in pyrazine using the dynamic Stark effectSala, Matthieu / Saab, Mohamad / Lasorne, Benjamin / Gatti, Fabien / Guérin, Stéphane et al. | 2014
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Line-space description of resonant four-wave mixing: Theory for isotropic molecular statesKouzov, A. / Radi, P. et al. | 2014
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Evolution of the vibrational spectra of doped hydrogen clusters with pressureSantamaria, Ruben / Soullard, Jacques / Bokhimi, Xim / Martínez-Alanis, Paulina R. et al. | 2014
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Ab initio and relativistic DFT study of spin–rotation and NMR shielding constants in XF6 molecules, X = S, Se, Te, Mo, and WRuud, Kenneth / Demissie, Taye B. / Jaszuński, Michał et al. | 2014
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Spontaneous chiral resolution in two-dimensional systems of patchy particlesMartínez-González, J. A. / Chapela, G. A. / Quintana-H, J. et al. | 2014
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Announcement: Top reviewers for The Journal of Chemical Physics 2010–2013| 2014
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Communication: Nanosize-induced restructuring of Sn nanoparticlesSabet, Sareh / Kaghazchi, Payam et al. | 2014
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Isotope effects and spectroscopic assignments in the non-dissociative photoionization spectrum of N2Randazzo, John B. / Croteau, Philip / Kostko, Oleg / Ahmed, Musahid / Boering, Kristie A. et al. | 2014
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Simulation of the single-vibronic-level emission spectrum of HPSMok, Daniel K. W. / Lee, Edmond P. F. / Chau, Foo-tim / Dyke, John M. et al. | 2014
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The Nosé–Hoover looped chain thermostat for low temperature thawed Gaussian wave-packet dynamicsCoughtrie, David J. / Tew, David P. et al. | 2014
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Nuclear spin conversion of water inside fullerene cages detected by low-temperature nuclear magnetic resonanceMamone, Salvatore / Concistrè, Maria / Carignani, Elisa / Meier, Benno / Krachmalnicoff, Andrea / Johannessen, Ole G. / Lei, Xuegong / Li, Yongjun / Denning, Mark / Carravetta, Marina et al. | 2014
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Communication: Imaging the effects of the antisymmetric-stretching excitation in the O(3P) + CH4(v3 = 1) reactionPan, Huilin / Liu, Kopin et al. | 2014
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Electronic state spectroscopy of diiodomethane (CH2I2): Experimental and computational studies in the 30 000–95 000 cm−1 regionMandal, Anuvab / Singh, Param Jeet / Shastri, Aparna / Jagatap, B. N. et al. | 2014
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Defect interactions with stepped CeO2/SrTiO3 interfaces: Implications for radiation damage evolution and fast ion conductionDholabhai, Pratik P. / Aguiar, Jeffery A. / Misra, Amit / Uberuaga, Blas P. et al. | 2014
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Assessing the density functional theory-based multireference configuration interaction (DFT/MRCI) method for transition metal complexesEscudero, Daniel / Thiel, Walter et al. | 2014
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Solid state 1H spin-lattice relaxation and isolated-molecule and cluster electronic structure calculations in organic molecular solids: The relationship between structure and methyl group and t-butyl group rotationWang, Xianlong / Mallory, Frank B. / Mallory, Clelia W. / Odhner, Hosanna R. / Beckmann, Peter A. et al. | 2014
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A unified model for simulating liquid and gas phase, intermolecular energy transfer: N2 + C6F6 collisionsPaul, Amit K. / Kohale, Swapnil C. / Pratihar, Subha / Sun, Rui / North, Simon W. / Hase, William L. et al. | 2014
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The zero-multipole summation method for estimating electrostatic interactions in molecular dynamics: Analysis of the accuracy and application to liquid systemsFukuda, Ikuo / Kamiya, Narutoshi / Nakamura, Haruki et al. | 2014
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Carbon tetrachloride under extreme conditionsPravica, Michael / Sneed, Daniel / Wang, Yonggang / Smith, Quinlan / Subrahmanyam, Garimella et al. | 2014
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Elastically cooperative activated barrier hopping theory of relaxation in viscous fluids. I. General formulation and application to hard sphere fluidsMirigian, Stephen / Schweizer, Kenneth S. et al. | 2014
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Iterative derivation of effective potentials to sample the conformational space of proteins at atomistic scaleCapelli, Riccardo / Paissoni, Cristina / Sormanni, Pietro / Tiana, Guido et al. | 2014
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Asymptotic solutions of the Oosawa model for the length distribution of biofilamentsMichaels, Thomas C. T. / Garcia, Gonzalo A. / Knowles, Tuomas P. J. et al. | 2014