5D quantum dynamics of the H2@SWNT system: Quantitative study of the rotational-translational coupling (English)
- New search for: Mondelo-Martell, M.
- New search for: Huarte-Larrañaga, F.
- New search for: Mondelo-Martell, M.
- New search for: Huarte-Larrañaga, F.
In:
The Journal of Chemical Physics
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142
, 8
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15
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2015
- Article (Journal) / Electronic Resource
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Title:5D quantum dynamics of the H2@SWNT system: Quantitative study of the rotational-translational coupling
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Contributors:Mondelo-Martell, M. ( author ) / Huarte-Larrañaga, F. ( author )
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Published in:The Journal of Chemical Physics ; 142, 8 ; 15
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Publisher:
- New search for: AIP Publishing LLC
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Publication date:2015-02-28
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Size:15 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 142, Issue 8
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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Publisher’s Note: “A model-free temperature-dependent conformational study of n-pentane in nematic liquid crystals” [J. Chem. Phys. 142, 024904 (2015)]Burnell, E. Elliott / Weber, Adrian C. J. / Dong, Ronald Y. / Meerts, W. Leo / de Lange, Cornelis A. et al. | 2015
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Gaussian Markov transition models of molecular kineticsWu, Hao / Noé, Frank et al. | 2015
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Unusual behavior in magnesium-copper cluster matter produced by helium droplet mediated depositionEmery, S. B. / Xin, Y. / Ridge, C. J. / Buszek, R. J. / Boatz, J. A. / Boyle, J. M. / Little, B. K. / Lindsay, C. M. et al. | 2015
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Collision-induced absorption with exchange effects and anisotropic interactions: Theory and application to H2 − H2Karman, Tijs / van der Avoird, Ad / Groenenboom, Gerrit C. et al. | 2015
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Charged dendrimers under the action of AC electric fields: Breathing characteristics of molecular size, polarizations, and ion distributionsDas, Ashok K. / Hsiao, Pai-Yi et al. | 2015
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Correlation consistent basis sets for the atoms In–XeMahler, Andrew / Wilson, Angela K. et al. | 2015
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Surface hopping with a manifold of electronic states. I. Incorporating surface-leaking to capture lifetimesOuyang, Wenjun / Dou, Wenjie / Subotnik, Joseph E. et al. | 2015
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Surface hopping with a manifold of electronic states. II. Application to the many-body Anderson-Holstein modelDou, Wenjie / Nitzan, Abraham / Subotnik, Joseph E. et al. | 2015
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5D quantum dynamics of the H2@SWNT system: Quantitative study of the rotational-translational couplingMondelo-Martell, M. / Huarte-Larrañaga, F. et al. | 2015
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Quantum mechanical calculation of the collision-induced absorption spectra of N2–N2 with anisotropic interactionsKarman, Tijs / Miliordos, Evangelos / Hunt, Katharine L. C. / Groenenboom, Gerrit C. / van der Avoird, Ad et al. | 2015
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Surface activity of octanoic acid in ethanol-water solutions from molecular simulation and experimentHtet, April N. / Gil, Phwey S. / Lacks, Daniel J. et al. | 2015
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Perspective: Vibrational-induced steric effects in bimolecular reactionsLiu, Kopin et al. | 2015
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Phase diagram of water confined in MCM-41 up to 700 MPaPajzderska, A. / Bilski, P. / Wąsicki, J. et al. | 2015
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H + H2 quantum dynamics using potential energy surfaces based on the XYG3 type of doubly hybrid density functionals: Validation of the density functionalsSu, Neil Qiang / Chen, Jun / Sun, Zhigang / Zhang, Dong H. / Xu, Xin et al. | 2015
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An efficient implementation of the localized operator partitioning method for electronic energy transferNagesh, Jayashree / Izmaylov, Artur F. / Brumer, Paul et al. | 2015
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Investigation of Compton profiles of molecular methane and ethaneZhao, Xiao-Li / Yang, Ke / Xu, Long-Quan / Kang, Xu / Liu, Ya-Wei / Ma, Yong-Peng / Yan, Shuai / Ni, Dong-Dong / Zhu, Lin-Fan et al. | 2015
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The infrared spectrum of the He–C2D2 complexMoazzen-Ahmadi, N. / McKellar, A. R. W. / Fernández, Berta / Farrelly, David et al. | 2015
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Ion transport and structural dynamics in homologous ammonium and phosphonium-based room temperature ionic liquidsGriffin, Philip J. / Holt, Adam P. / Tsunashima, Katsuhiko / Sangoro, Joshua R. / Kremer, Friedrich / Sokolov, Alexei P. et al. | 2015
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Use of density functional theory method to calculate structures of neutral carbon clusters Cn (3 ≤ n ≤ 24) and study their variability of structural formsYen, T. W. / Lai, S. K. et al. | 2015
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A continued fraction resummation form of bath relaxation effect in the spin-boson modelGong, Zhihao / Tang, Zhoufei / Mukamel, Shaul / Cao, Jianshu / Wu, Jianlan et al. | 2015
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Charge-displacement analysis via natural orbitals for chemical valence: Charge transfer effects in coordination chemistryBistoni, Giovanni / Rampino, Sergio / Tarantelli, Francesco / Belpassi, Leonardo et al. | 2015
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Final state-resolved mode specificity in HX + OH → X + H2O (X = F and Cl) reactions: A quasi-classical trajectory studyLi, Jun / Corchado, Jose C. / Espinosa-Garcia, Joaquin / Guo, Hua et al. | 2015
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Dynamic properties of force fieldsVitalini, F. / Mey, A. S. J. S. / Noé, F. / Keller, B. G. et al. | 2015
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Water organization between oppositely charged surfaces: implications for protein sliding along DNAMarcovitz, Amir et al. | 2015
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Free-complement local-Schrödinger-equation method for solving the Schrödinger equation of atoms and molecules: Basic theories and featuresNakatsuji, Hiroshi / Nakashima, Hiroyuki et al. | 2015
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Full-dimensional multilayer multiconfigurational time-dependent Hartree study of electron transfer dynamics in the anthracene/C60 complexXie, Yu / Zheng, Jie / Lan, Zhenggang et al. | 2015
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Resonant two-photon ionization spectroscopy of Al atoms and dimers solvated in helium nanodropletsKrasnokutski, Serge A. / Huisken, Friedrich et al. | 2015
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A correction for the Hartree-Fock density of states for jellium without screeningBlair, Alexander I. / Kroukis, Aristeidis / Gidopoulos, Nikitas I. et al. | 2015
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Analysis of the S2←S0 vibronic spectrum of the ortho-cyanophenol dimer using a multimode vibronic coupling approachKopec, Sabine / Ottiger, Philipp / Leutwyler, Samuel / Köppel, Horst et al. | 2015
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Counting the number of excited states in organic semiconductor systems using topologyCatanzaro, Michael J. / Shi, Tian / Tretiak, Sergei / Chernyak, Vladimir Y. et al. | 2015
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Molecular simulation of fluids with non-identical intermolecular potentials: Thermodynamic properties of 10-5 + 12-6 Mie potential binary mixturesStiegler, Thomas / Sadus, Richard J. et al. | 2015
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The onset of sub-surface oxidation induced by defects in a chemisorbed oxygen layerLi, Jonathan / Li, Liang / Zhou, Guangwen et al. | 2015
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Systematic characterization of protein folding pathways using diffusion maps: Application to Trp-cage miniproteinKim, Sang Beom / Dsilva, Carmeline J. / Kevrekidis, Ioannis G. / Debenedetti, Pablo G. et al. | 2015
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The exact forces on classical nuclei in non-adiabatic charge transferAgostini, Federica / Abedi, Ali / Suzuki, Yasumitsu / Min, Seung Kyu / Maitra, Neepa T. / Gross, E. K. U. et al. | 2015
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Interference enhanced thermoelectricity in quinoid type structuresStrange, M. / Seldenthuis, J. S. / Verzijl, C. J. O. / Thijssen, J. M. / Solomon, G. C. et al. | 2015
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Electron transfer statistics and thermal fluctuations in molecular junctionsGoswami, Himangshu Prabal / Harbola, Upendra et al. | 2015
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Self-assembly and structural relaxation in a model ionomer meltGoswami, Monojoy / Borreguero, Jose M. / Sumpter, Bobby G. et al. | 2015
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A high-resolution XAS study of aqueous Cu(II) in liquid and frozen solutions: Pyramidal, polymorphic, and non-centrosymmetricFrank, Patrick / Benfatto, Maurizio / Qayyam, Munzarin / Hedman, Britt / Hodgson, Keith O. et al. | 2015
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What can be learned from optical two-color diffusion and thermodiffusion experiments on ternary fluid mixtures?Gebhardt, M. / Köhler, W. et al. | 2015
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Mesoscale simulations of shockwave energy dissipation via chemical reactionsAntillon, Edwin / Strachan, Alejandro et al. | 2015
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Observation of structural relaxation during exciton self-trapping via excited-state resonant impulsive stimulated Raman spectroscopyMance, J. G. / Felver, J. J. / Dexheimer, S. L. et al. | 2015
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Thermal collapse and hierarchy of polymorphs in a faujasite-type zeolite and its analogous melt-quenched glassPalenta, Theresia / Fuhrmann, Sindy / Greaves, G. Neville / Schwieger, Wilhelm / Wondraczek, Lothar et al. | 2015
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Publisher’s Note: “Phase behavior of a family of truncated hard cubes” [J. Chem. Phys. 142, 054904 (2015)]Gantapara, Anjan P. / de Graaf, Joost / van Roij, René / Dijkstra, Marjolein et al. | 2015
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From the depletion attraction to the bridging attraction: The effect of solvent molecules on the effective colloidal interactionsChen, Jie / Kline, Steven R. / Liu, Yun et al. | 2015
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Generic expansion of the Jastrow correlation factor in polynomials satisfying symmetry and cusp conditionsLüchow, Arne / Sturm, Alexander / Schulte, Christoph / Haghighi Mood, Kaveh et al. | 2015
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Collision-induced Raman scattering and the peculiar case of neon: Anisotropic spectrum, anisotropy, and the inverse scattering problemDixneuf, Sophie / Rachet, Florent / Chrysos, Michael et al. | 2015
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Valence-bond non-equilibrium solvation model for a twisting monomethine cyanineMcConnell, Sean / McKenzie, Ross H. / Olsen, Seth et al. | 2015
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Electric response of a metal-molecule-metal junction to laser pulse by solving hierarchical equations of motionCao, Hui / Zhang, Mingdao / Tao, Tao / Song, Mingxia / Zhang, Chaozhi et al. | 2015
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Time-resolved phase-sensitive second harmonic generation spectroscopyNowakowski, Paweł J. / Woods, David A. / Bain, Colin D. / Verlet, Jan R. R. et al. | 2015
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Non-pairwise additivity of the leading-order dispersion energyHollett, Joshua W. et al. | 2015
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Tunneling splittings in formic acid dimer: An adiabatic approximation to the Herring formulaJain, Amber / Sibert, Edwin L. et al. | 2015
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Dynamics of polymer translocation through kinked nanoporesWang, Junfang / Wang, Yilin / Luo, Kaifu et al. | 2015
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Self-assembly of patchy colloidal dumbbellsAvvisati, Guido / Vissers, Teun / Dijkstra, Marjolein et al. | 2015
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Influence of string-like cooperative atomic motion on surface diffusion in the (110) interfacial region of crystalline NiZhang, Hao / Yang, Ying / Douglas, Jack F. et al. | 2015
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Water organization between oppositely charged surfaces: Implications for protein sliding along DNA a)Marcovitz, Amir / Naftaly, Aviv / Levy, Yaakov et al. | 2015
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Towards time-dependent current-density-functional theory in the non-linear regimeEscartín, J. M. / Vincendon, M. / Romaniello, P. / Dinh, P. M. / Reinhard, P.-G. / Suraud, E. et al. | 2015