Ab initio potential energy surface for the highly nonlinear dynamics of the KCN molecule (English)
- New search for: Párraga, H.
- New search for: Arranz, F. J.
- New search for: Benito, R. M.
- New search for: Borondo, F.
- New search for: Párraga, H.
- New search for: Arranz, F. J.
- New search for: Benito, R. M.
- New search for: Borondo, F.
In:
The Journal of Chemical Physics
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139
, 19
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10
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2013
- Article (Journal) / Electronic Resource
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Title:Ab initio potential energy surface for the highly nonlinear dynamics of the KCN molecule
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Contributors:Párraga, H. ( author ) / Arranz, F. J. ( author ) / Benito, R. M. ( author ) / Borondo, F. ( author )
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Published in:The Journal of Chemical Physics ; 139, 19 ; 10
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Publisher:
- New search for: American Institute of Physics
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Publication date:2013-11-21
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Size:10 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 139, 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: Reduced density matrices in molecular systems: Grand-canonical electron statesBochicchio, Roberto C. / Miranda-Quintana, Ramón A. / Rial, Diego et al. | 2013
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Communication: Two-component ring-coupled-cluster computation of the correlation energy in the random-phase approximationKrause, Katharina / Klopper, Wim et al. | 2013
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Communication: Electronic and transport properties of molecular junctions under a finite bias: A dual mean field approachLiu, Shuanglong / Feng, Yuan Ping / Zhang, Chun et al. | 2013
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Linear-scaling explicitly correlated treatment of solids: Periodic local MP2-F12 methodUsvyat, Denis et al. | 2013
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Self-interaction corrected density functional calculations of molecular Rydberg statesGudmundsdóttir, Hildur / Zhang, Yao / Weber, Peter M. / Jónsson, Hannes et al. | 2013
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Reversible diffusion-influenced reactions of an isolated pair on some two dimensional surfacesPrüstel, Thorsten / Tachiya, M. et al. | 2013
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Charge transfer interaction using quasiatomic minimal-basis orbitals in the effective fragment potential methodXu, Peng / Gordon, Mark S. et al. | 2013
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The Jastrow antisymmetric geminal power in Hilbert space: Theory, benchmarking, and application to a novel transition stateNeuscamman, Eric et al. | 2013
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General active space commutator-based coupled cluster theory of general excitation rank for electronically excited states: Implementation and application to ScHHubert, Mickaël / Olsen, Jeppe / Loras, Jessica / Fleig, Timo et al. | 2013
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Effect of an external electric field on the diffusion-influenced geminate reversible reaction of a neutral particle and a charged particle in three dimensions. III. Ground-state ABCD reactionReigh, Shang Yik et al. | 2013
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A second-order multi-reference perturbation method for molecular vibrationsMizukami, Wataru / Tew, David P. et al. | 2013
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Multiscale multiphysics and multidomain models—Flexibility and rigidityXia, Kelin / Opron, Kristopher / Wei, Guo-Wei et al. | 2013
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Adaptive spectral clustering with application to tripeptide conformation analysisHaack, Fiete / Fackeldey, Konstantin / Röblitz, Susanna / Scharkoi, Olga / Weber, Marcus / Schmidt, Burkhard et al. | 2013
- 194301
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Dehydrogenation of N2HX (XSpada, Rene Felipe Keidel et al. | 2013
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A search for the sulphur hexafluoride cation with intense, few cycle laser pulsesDota, Krithika / Dharmadhikari, Aditya K. / Dharmadhikari, Jayashree A. / Patra, Kaustuv / Tiwari, Ashwani K. / Mathur, Deepak et al. | 2013
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Electronic transitions of palladium dimerQian, Yue / Ng, Y. W. / Chen, Zhihua / Cheung, A. S.-C. et al. | 2013
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Ab initio potential energy surface for the highly nonlinear dynamics of the KCN moleculePárraga, H. / Arranz, F. J. / Benito, R. M. / Borondo, F. et al. | 2013
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Chemical reaction versus vibrational quenching in low energy collisions of vibrationally excited OH with OPradhan, G. B. / Juanes-Marcos, J. C. / Balakrishnan, N. / Kendrick, Brian K. et al. | 2013
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Resonant photoelectron spectroscopy of Au2− via a Feshbach state using high-resolution photoelectron imagingLeón, Iker / Yang, Zheng / Wang, Lai-Sheng et al. | 2013
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Solvent dependent branching between C-I and C-Br bond cleavage following 266 nm excitation of CH2BrIAnderson, Christopher P. / Spears, Kenneth G. / Wilson, Kaitlynn R. / Sension, Roseanne J. et al. | 2013
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Many-body Green's function GW and Bethe-Salpeter study of the optical excitations in a paradigmatic model dipeptideFaber, C. / Boulanger, P. / Duchemin, I. / Attaccalite, C. / Blase, X. et al. | 2013
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Exact quantum scattering calculations of transport properties for the H2O–H systemDagdigian, Paul J. / Alexander, Millard H. et al. | 2013
- 194310
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Electronic structure and UV spectrum of hexachloroplatinate dianions in vacuoKaufman, Sydney H. et al. | 2013
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A density functional theory study of magneto-electric Jones birefringence of noble gases, furan homologues, and mono-substituted benzenesFahleson, Tobias / Norman, Patrick / Coriani, Sonia / Rizzo, Antonio / Rikken, Geert L. J. A. et al. | 2013
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Low-pressure line-shape study in molecular oxygen with absolute frequency referenceDomysławska, J. / Wójtewicz, S. / Cygan, A. / Bielska, K. / Lisak, D. / Masłowski, P. / Trawiński, R. S. / Ciuryło, R. et al. | 2013
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Generation and reactivity of putative support systems, Ce-Al neutral binary oxide nanoclusters: CO oxidation and C–H bond activationWang, Zhe-Chen / Yin, Shi / Bernstein, Elliot R. et al. | 2013
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Liquid chloroform structure from computer simulation with a full ab initio intermolecular interaction potentialYin, Chih-Chien / Li, Arvin Huang-Te / Chao, Sheng D. et al. | 2013
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Room temperature compressibility and diffusivity of liquid water from first principlesCorsetti, Fabiano / Artacho, Emilio / Soler, José M. / Alexandre, S. S. / Fernández-Serra, M.-V. et al. | 2013
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Potential energy landscapes for the 2D XY model: Minima, transition states, and pathwaysMehta, Dhagash / Hughes, Ciaran / Schröck, Mario / Wales, David J. et al. | 2013
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Effects of dilute aqueous NaCl solution on caffeine aggregationSharma, Bhanita / Paul, Sandip et al. | 2013
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Intermolecular potentials and the accurate prediction of the thermodynamic properties of waterShvab, I. / Sadus, Richard J. et al. | 2013
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The dissociative chemisorption of methane on Ni(100) and Ni(111): Classical and quantum studies based on the reaction path HamiltonianMastromatteo, Michael / Jackson, Bret et al. | 2013
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Solid-solid collapse transition in a two dimensional model molecular systemSingh, Rakesh S. / Bagchi, Biman et al. | 2013
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Quantitative interpretation of the transition voltages in gold-poly(phenylene) thiol-gold molecular junctionsWu, Kunlin / Bai, Meilin / Sanvito, Stefano / Hou, Shimin et al. | 2013
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Multivalent ion screening of charged glass surface studied by streaming potential measurementsLi, Ran / Todd, Brian A. et al. | 2013
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A hybrid perturbed-chain SAFT density functional theory for representing fluid behavior in nanopores: MixturesShen, Gulou / Ji, Xiaoyan / Öberg, Sven / Lu, Xiaohua et al. | 2013
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Properties of the low-spin high-spin interface during the relaxation of spin-crossover materials, investigated through an electro-elastic modelSlimani, A. / Boukheddaden, K. / Varret, F. / Nishino, M. / Miyashita, S. et al. | 2013
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Controllable atomistic graphene oxide model and its application in hydrogen sulfide removalHuang, Liangliang / Seredych, Mykola / Bandosz, Teresa J. / van Duin, Adri C. T. / Lu, Xiaohua / Gubbins, Keith E. et al. | 2013
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Adsorption configurations and scanning voltage determined STM images of small hydrogen clusters on bilayer grapheneCao, Teng Fei / Huang, Liang Feng / Zheng, Xiao Hong / Zhou, Wang Huai / Zeng, Zhi et al. | 2013
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Adsorption and dissociation of oxygen molecules on Si(111)-(7×7) surfaceNiu, Chun-Yao / Wang, Jian-Tao et al. | 2013
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Simulations of solid-liquid friction at ice-Ih/water interfacesLouden, Patrick B. / Gezelter, J. Daniel et al. | 2013
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Ionic density distributions near the charged colloids: Spherical electric double layersKim, Eun-Young / Kim, Soon-Chul et al. | 2013
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Surface-induced liquid-gas transition in salt-free solutions of model charged colloidsBudkov, Yu. A. / Frolov, A. I. / Kiselev, M. G. / Brilliantov, N. V. et al. | 2013
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Phase separation of mixed polymer brushes on surfaces with nonuniform curvatureTung, Clarion / Cacciuto, A. et al. | 2013
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Kinetics of lamellar formation on sparsely stripped patternsXie, Nan / Li, Weihua / Zhang, Hongdong / Qiu, Feng / Shi, An-Chang et al. | 2013
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Computational study of imperfect networks using a coarse-grained modelSliozberg, Yelena R. / Chantawansri, Tanya L. et al. | 2013
- 194905
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On the theory of double quantum NMR in polymer systems: The second cumulant approximation for many spin IFatkullin, N. et al. | 2013
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Note: On the relation between Lifson-Jackson and Derrida formulas for effective diffusion coefficientKalnin, Juris R. / Berezhkovskii, Alexander M. et al. | 2013
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Erratum: “State-to-state reaction probabilities within the quantum transition state framework” [Welsch, Ralph / Huarte-Larrañaga, Fermín / Manthe, Uwe et al. | 2013
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Electronic structure and UV spectrum of hexachloroplatinate dianions in vacuoa)Kaufman, Sydney H. / Weber, J. Mathias / Pernpointner, Markus et al. | 2013
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On the theory of double quantum NMR in polymer systems: The second cumulant approximation for many spin I = 1/2 systemsFatkullin, N. / Mattea, C. / Stapf, S. et al. | 2013
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Dehydrogenation of N2HX (X = 2 − 4) by nitrogen atoms: Thermochemical and kineticsSpada, Rene Felipe Keidel / de Araujo Ferrão, Luiz Fernando / Roberto-Neto, Orlando / Machado, Francisco Bolivar Correto et al. | 2013