Ab initio calculation of ICD widths in photoexcited HeNe (English)
- New search for: Jabbari, G.
- New search for: Klaiman, S.
- New search for: Chiang, Y.-C.
- New search for: Trinter, F.
- New search for: Jahnke, T.
- New search for: Gokhberg, K.
- New search for: Jabbari, G.
- New search for: Klaiman, S.
- New search for: Chiang, Y.-C.
- New search for: Trinter, F.
- New search for: Jahnke, T.
- New search for: Gokhberg, K.
In:
The Journal of Chemical Physics
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140
, 22
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7
;
2014
- Article (Journal) / Electronic Resource
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Title:Ab initio calculation of ICD widths in photoexcited HeNe
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Contributors:Jabbari, G. ( author ) / Klaiman, S. ( author ) / Chiang, Y.-C. ( author ) / Trinter, F. ( author ) / Jahnke, T. ( author ) / Gokhberg, K. ( author )
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Published in:The Journal of Chemical Physics ; 140, 22 ; 7
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Publisher:
- New search for: American Institute of Physics
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Publication date:2014-06-14
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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 22
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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Endohedral confinement of a DNA dodecamer onto pristine carbon nanotubes and the stability of the canonical B formCruz, Fernando J. A. L. / de Pablo, Juan J. / Mota, José P. B. et al. | 2014
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Landau–Zener type surface hopping algorithmsBelyaev, Andrey K. / Lasser, Caroline / Trigila, Giulio et al. | 2014
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Multi-scale study of condensation in water jets using ellipsoidal-statistical Bhatnagar-Gross-Krook and molecular dynamics modelingLi, Zheng / Borner, Arnaud / Levin, Deborah A. et al. | 2014
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Asymptotic solution of the diffusion equation in slender impermeable tubes of revolution. I. The leading-term approximationTraytak, Sergey D. et al. | 2014
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Certification and the potential energy landscapeMehta, Dhagash / Hauenstein, Jonathan D. / Wales, David J. et al. | 2014
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Erratum: “Tuning spin transport properties and molecular magnetoresistance through contact geometry” [Ulman, Kanchan / Narasimhan, Shobhana / Delin, Anna et al. | 2014
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Communication: He-tagged vibrational spectra of the SarGlyH+ and H+(H2O)2,3 ions: Quantifying tag effects in cryogenic ion vibrational predissociation (CIVP) spectroscopyJohnson, Christopher J. / Wolk, Arron B. / Fournier, Joseph A. / Sullivan, Erin N. / Weddle, Gary H. / Johnson, Mark A. et al. | 2014
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Identifiability analysis of rotational diffusion tensor and electronic transition moments measured in time-resolved fluorescence depolarization experimentSzubiakowski, Jacek P. et al. | 2014
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Assessment of amide I spectroscopic maps for a gas-phase peptide using IR-UV double-resonance spectroscopy and density functional theory calculationsCarr, J. K. / Zabuga, A. V. / Roy, S. / Rizzo, T. R. / Skinner, J. L. et al. | 2014
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Cholesky-decomposed density MP2 with density fitting: Accurate MP2 and double-hybrid DFT energies for large systemsMaurer, Simon A. / Clin, Lucien / Ochsenfeld, Christian et al. | 2014
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A fixed-node Diffusion Monte Carlo study of the 1,2,3-tridehydrobenzene triradicalKoziol, Lucas / Morales, Miguel M. et al. | 2014
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Distribution of diffusion constants and Stokes-Einstein violation in supercooled liquidsSengupta, Shiladitya / Karmakar, Smarajit et al. | 2014
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Erratum: “A boundary correction algorithm for metadynamics in multiple dimensions” [McGovern, Michael / de Pablo, Juan J. et al. | 2014
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Dipole polarizability of alkali-metal (Na, K, Rb)–alkaline-earth-metal (Ca, Sr) polar molecules: Prospects for alignmentGopakumar, Geetha / Abe, Minori / Hada, Masahiko / Kajita, Masatoshi et al. | 2014
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Communication: Chemical functionality of interfacial water enveloping nanoscale structural defects in proteinsFernández, Ariel et al. | 2014
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Ab initio calculation of ICD widths in photoexcited HeNeJabbari, G. / Klaiman, S. / Chiang, Y.-C. / Trinter, F. / Jahnke, T. / Gokhberg, K. et al. | 2014
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Photoisomerization among ring-open merocyanines. I. Reaction dynamics and wave-packet oscillations induced by tunable femtosecond pulsesRuetzel, Stefan / Diekmann, Meike / Nuernberger, Patrick / Walter, Christof / Engels, Bernd / Brixner, Tobias et al. | 2014
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The structure of D2O-nonane nanodropletsPathak, Harshad / Obeidat, Abdalla / Wilemski, Gerald / Wyslouzil, Barbara et al. | 2014
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Polymorphism and thermodynamic ground state of silver fulminate studied from van der Waals density functional calculationsYedukondalu, N. / Vaitheeswaran, G. et al. | 2014
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Computational study on ice growth inhibition of Antarctic bacterium antifreeze protein using coarse grained simulationNguyen, Hung / Le, Ly / Ho, Tu Bao et al. | 2014
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Adsorption of probe molecules in pillared interlayered clays: Experiment and computer simulationGallardo, A. / Guil, J. M. / Lomba, E. / Almarza, N. G. / Khatib, S. J. / Cabrillo, C. / Sanz, A. / Pires, J. et al. | 2014
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Communication: Remarkable electrophilicity of the oxalic acid monomer: An anion photoelectron spectroscopy and theoretical studyBuonaugurio, Angela / Graham, Jacob / Buytendyk, Allyson / Bowen, Kit H. / Ryder, Matthew R. / Keolopile, Zibo G. / Haranczyk, Maciej / Gutowski, Maciej et al. | 2014
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Exponential time differencing methods with Chebyshev collocation for polymers confined by interacting surfacesLiu, Yi-Xin / Zhang, Hong-Dong / 刘一新 / 张红东 et al. | 2014
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Hylleraas-configuration-interaction nonrelativistic energies for the 1S ground states of the beryllium isoelectronic sequenceSims, James S. / Hagstrom, Stanley A. et al. | 2014
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Photochemistry of glycolaldehyde in cryogenic matricesChin, W. / Chevalier, M. / Thon, R. / Pollet, R. / Ceponkus, J. / Crépin, C. et al. | 2014
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Accuracy of the centrifugal sudden approximation in the H + CHD3 → H2 + CD3 reactionZhang, Zhaojun / Chen, Jun / Liu, Shu / Zhang, Dong H. et al. | 2014
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Identifying the Hamiltonian structure in linear response theoryList, Nanna Holmgaard / Coriani, Sonia / Christiansen, Ove / Kongsted, Jacob et al. | 2014
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Derivation of coarse-grained potentials via multistate iterative Boltzmann inversionMoore, Timothy C. / Iacovella, Christopher R. / McCabe, Clare et al. | 2014
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Full-dimensional diabatic potential energy surfaces including dissociation: The 2E″ state of NO3Eisfeld, Wolfgang / Vieuxmaire, Olivier / Viel, Alexandra et al. | 2014
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The electric dipole moment of magnesium deuteride, MgDSteimle, Timothy C. / Zhang, Ruohan / Wang, Hailing et al. | 2014
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Potential energy landscape of the two-dimensional XY model: Higher-index stationary pointsMehta, D. / Hughes, C. / Kastner, M. / Wales, D. J. et al. | 2014
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Erratum: “Determination of the binding energies of the np Rydberg states of H2, HD, and D2 from high-resolution spectroscopic data by multichannel quantum-defect theory” [Sprecher, Daniel / Jungen, Christian / Merkt, Frédéric et al. | 2014
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Path integral Liouville dynamics for thermal equilibrium systemsLiu, Jian et al. | 2014
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Analytical solution of the Poisson-Nernst-Planck equations for an electrochemical system close to electroneutralityPabst, M. et al. | 2014
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Rotational excitation of HCN by para- and ortho-H2Vera, Mario Hernández / Kalugina, Yulia / Denis-Alpizar, Otoniel / Stoecklin, Thierry / Lique, François et al. | 2014
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Photoisomerization among ring-open merocyanines. II. A computational studyWalter, Christof / Ruetzel, Stefan / Diekmann, Meike / Nuernberger, Patrick / Brixner, Tobias / Engels, Bernd et al. | 2014
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Low valency in lanthanides: A theoretical study of NdF and LuFSchoendorff, George / Wilson, Angela K. et al. | 2014
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A nine-dimensional ab initio global potential energy surface for the H2O+ + H2 → H3O+ + H reactionLi, Anyang / Guo, Hua et al. | 2014
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Response to “Comment on ‘Communication: Benzene dimer–-The free energy landscape’” [Tummanapelli, Anil Kumar / Vasudevan, Sukumaran et al. | 2014
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Comment on “Communication: Benzene dimer—The free energy landscape” [van der Avoird, Ad / Podeszwa, Rafał / Ensing, Bernd / Szalewicz, Krzysztof et al. | 2014
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Absolute fragmentation cross sections in atom-molecule collisions: Scaling laws for non-statistical fragmentation of polycyclic aromatic hydrocarbon moleculesChen, T. / Gatchell, M. / Stockett, M. H. / Alexander, J. D. / Zhang, Y. / Rousseau, P. / Domaracka, A. / Maclot, S. / Delaunay, R. / Adoui, L. et al. | 2014
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Two-state theory of binned photon statistics for a large class of waiting time distributions and its application to quantum dot blinkingVolkán-Kacsó, Sándor et al. | 2014
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Vibrational states of a water molecule in a nano-cavity of beryl crystal latticeZhukova, Elena S. / Torgashev, Victor I. / Gorshunov, Boris P. / Lebedev, Vladimir V. / Shakurov, Gil'man S. / Kremer, Reinhard K. / Pestrjakov, Efim V. / Thomas, Victor G. / Fursenko, Dimitry A. / Prokhorov, Anatoly S. et al. | 2014
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Local vibrational dynamics of hematite (α-Fe2O3) studied by extended x-ray absorption fine structure and molecular dynamicsSanson, A. / Mathon, O. / Pascarelli, S. et al. | 2014
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Ab initio investigation of electronic and vibrational contributions to linear and nonlinear dielectric properties of iceCasassa, S. / Baima, J. / Mahmoud, A. / Kirtman, B. et al. | 2014
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The structural diversity of ABS3 compounds with d0 electronic configuration for the B-cationBrehm, John A. / Bennett, Joseph W. / Schoenberg, Michael Rutenberg / Grinberg, Ilya / Rappe, Andrew M. et al. | 2014
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Erratum: “A finite difference Davidson procedure to sidestep full ab initio hessian calculation: Application to characterization of stationary points and transition state searches” [Mallikarjun Sharada, Shaama / Bell, Alexis T. / Head-Gordon, Martin et al. | 2014
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Exchange interaction between the triplet exciton and the localized spin in copper-phthalocyanineWu, Wei et al. | 2014
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Search for a liquid-liquid critical point in models of silicaLascaris, Erik / Hemmati, Mahin / Buldyrev, Sergey V. / Stanley, H. Eugene / Angell, C. Austen et al. | 2014
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Quasichemical analysis of the cluster-pair approximation for the thermodynamics of proton hydrationPollard, Travis / Beck, Thomas L. et al. | 2014
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Temporal cross-correlation asymmetry and departure from equilibrium in a bistable chemical systemBianca, C. / Lemarchand, A. et al. | 2014
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Threshold ionization, structural isomers, and electronic states of M2O2 (M = Sc, Y, and La)Wu, Lu / Zhang, Changhua / Krasnokutski, Serge A. / Yang, Dong-Sheng et al. | 2014
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Kinetics of ion-ion mutual neutralization: Halide anions with polyatomic cationsShuman, Nicholas S. / Wiens, Justin P. / Miller, Thomas M. / Viggiano, Albert A. et al. | 2014
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High-resolution photoelectron imaging of cold ${\rm C}_{60}^ -$ anions and accurate determination of the electron affinity of C60Huang, Dao-Ling / Dau, Phuong Diem / Liu, Hong-Tao / Wang, Lai-Sheng et al. | 2014
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Electrostatics of liquid interfacesMatyushov, Dmitry V. et al. | 2014
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Relationship between β-relaxation and structural stability of lysozyme: Microscopic insight on thermostabilization mechanism by trehalose from Raman spectroscopy experimentsHédoux, Alain / Paccou, Laurent / Guinet, Yannick et al. | 2014
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Predicted boron-carbide compounds: A first-principles studyWang, De Yu / Yan, Qian / Wang, Bing / Wang, Yuan Xu / Yang, Jueming / Yang, Gui et al. | 2014