Density fitting and Cholesky decomposition approximations in symmetry-adapted perturbation theory: Implementation and application to probe the nature of - interactions in linear acenes (English)
- New search for: Hohenstein, Edward G.
- New search for: Hohenstein, Edward G.
- New search for: Sherrill, C. David
In:
The journal of chemical physics
;
132
, 18
; 184111-184112
;
2010
-
ISSN:
- Article (Journal) / Print
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Title:Density fitting and Cholesky decomposition approximations in symmetry-adapted perturbation theory: Implementation and application to probe the nature of - interactions in linear acenes
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Contributors:Hohenstein, Edward G. ( author ) / Sherrill, C. David
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Published in:The journal of chemical physics ; 132, 18 ; 184111-184112
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Publisher:
- New search for: AIP
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Place of publication:Melville, NY
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Publication date:2010
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ISSN:
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ZDBID:
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Type of media:Article (Journal)
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Type of material:Print
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Language:English
- New search for: 35.10
- Further information on Basic classification
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Keywords:
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Classification:
BKL: 35.10 Physikalische Chemie: Allgemeines -
Source:
Table of contents – Volume 132, Issue 18
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.
- 181101
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Communications: High-pressure dielectric scaling study of a monohydroxy alcoholReiser, Andreas / Kasper, Gernot / Gainaru, Catalin / Bo¨hmer, Roland et al. | 2010
- 184101
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Efficient computation of compliance matrices in redundant internal coordinates from Cartesian Hessians for nonstationary pointsBrandhorst, Kai / Grunenberg, Jo¨rg et al. | 2010
- 184102
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Calculation of interfacial properties using molecular simulation with the reaction field method: Results for different water modelsMi´guez, J. M. / Gonza´lez-Salgado, D. / Legido, J. L. / Pin˜eiro, M. M. et al. | 2010
- 184103
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Assessment of TD-DFT methods and of various spin scaled CIS(D) and CC2 versions for the treatment of low-lying valence excitations of large organic dyesGoerigk, Lars / Grimme, Stefan et al. | 2010
- 184104
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Transition paths in molecules at finite temperaturePinski, F. J. / Stuart, A. M. et al. | 2010
- 184105
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The rheology of solid glassWilliams, Stephen R. / Evans, Denis J. et al. | 2010
- 184106
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Analytical energy gradient in variational calculations of the two lowest 3P states of the carbon atom with explicitly correlated Gaussian basis functionsSharkey, Keeper L. / Bubin, Sergiy / Adamowicz, Ludwik et al. | 2010
- 184107
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Hyperfine coupling constants of the nitrogen and phosphorus atoms: A challenge for exact-exchange density-functional and post-Hartree–Fock methodsKaupp, Martin / Arbuznikov, Alexei V. / Heßelmann, Andreas / Go¨rling, Andreas et al. | 2010
- 184108
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Tunneling dynamics and spawning with adaptive semiclassical wave packetsGradinaru, V. / Hagedorn, G. A. / Joye, A. et al. | 2010
- 184109
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Simulations of a non-Markovian description of nucleationKuipers, J. / Barkema, G. T. et al. | 2010
- 184110
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Koopmans’s theorem in the restricted open-shell Hartree–Fock method. II. The second canonical set for orbitals and orbital energiesDavidson, Ernest R. / Plakhutin, Boris N. et al. | 2010
- 184111
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Density fitting and Cholesky decomposition approximations in symmetry-adapted perturbation theory: Implementation and application to probe the nature of π-π interactions in linear acenesHohenstein, Edward G. / Sherrill, C. David et al. | 2010
- 184301
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Theoretical study of the X 2Σ+ states of the neutral CM–RG complexes (CM=coinage metal, Cu, Ag, and Au and RG=rare gas, He–Rn)Gardner, Adrian M. / Plowright, Richard J. / Watkins, Mark J. / Wright, Timothy G. / Breckenridge, W. H. et al. | 2010
- 184302
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Molecular double core hole electron spectroscopy for chemical analysisTashiro, Motomichi / Ehara, Masahiro / Fukuzawa, Hironobu / Ueda, Kiyoshi / Buth, Christian / Kryzhevoi, Nikolai V. / Cederbaum, Lorenz S. et al. | 2010
- 184303
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High rate concentration measurement of molecular gas mixtures using a spatial detection techniqueLoriot, V. / Hertz, E. / Lavorel, B. / Faucher, O. et al. | 2010
- 184501
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Phase diagram of a tetrahedral patchy particle model for different interaction rangesRomano, Flavio / Sanz, Eduardo / Sciortino, Francesco et al. | 2010
- 184502
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Rotational relaxation times of individual compounds within simulations of molecular asphalt modelsZhang, Liqun / Greenfield, Michael L. et al. | 2010
- 184503
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Structural signatures of mobility on intermediate time scales in a supercooled fluidKrekelberg, William P. / Ganesan, Venkat / Truskett, Thomas M. et al. | 2010
- 184504
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Structural and dynamical anomalies of a Gaussian core fluid: A mode-coupling theory studyShall, Lindsey Ann / Egorov, S. A. et al. | 2010
- 184505
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Mode-specific intermolecular vibrational energy transfer. I. Phenyl selenocyanate and deuterated chloroform mixtureBian, Hongtao / Li, Jiebo / Wen, Xiewen / Zheng, Junrong et al. | 2010
- 184506
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Calculation of near K edge x-ray absorption spectra and hydrogen bond network in ice XIII under compressionZhang, Jingyun / Xiao, Zhi-Ren / Kuo, Jer-Lai et al. | 2010
- 184507
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Structural and magnetic properties of X12Y (X, Y=Fe, Co, Ni, Ru, Rh, Pd, and Pt) nanoalloysAguilera-Granja, F. / Longo, R. C. / Gallego, L. J. / Vega, A. et al. | 2010
- 184508
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Temperature study of cluster formation in two-Yukawa fluidsBomont, Jean-Marc / Bretonnet, Jean-Louis / Costa, Dino et al. | 2010
- 184509
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Effect of particle shape and charge on bulk rheology of nanoparticle suspensionsHeine, David R. / Petersen, Matt K. / Grest, Gary S. et al. | 2010
- 184510
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Molecular dynamics simulations of the ice temperature dependence of water ice photodesorptionArasa, C. / Andersson, S. / Cuppen, H. M. / van Dishoeck, E. F. / Kroes, G.-J. et al. | 2010
- 184511
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Efficient approximation of the cluster size distribution in binary condensationvan Putten, Dennis S. / Sidin, Ryan S. R. / Hagmeijer, Rob et al. | 2010
- 184512
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Study of the relaxational and vibrational dynamics of bioprotectant glass-forming mixtures by neutron scattering and molecular dynamics simulationMagazu`, S. / Migliardo, F. / Affouard, F. / Descamps, M. / Telling, M. T. F. et al. | 2010
- 184513
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Statistical average of model orbital potentials for extended systems: Calculation of the optical absorption spectrum of liquid waterBernasconi, Leonardo et al. | 2010
- 184514
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Vibrational wave packet induced oscillations in two-dimensional electronic spectra. I. ExperimentsNemeth, Alexandra / Milota, Franz / Mancˇal, Toma´sˇ / Lukesˇ, Vladimi´r / Hauer, Ju¨rgen / Kauffmann, Harald F. / Sperling, Jaroslaw et al. | 2010
- 184515
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Vibrational wave packet induced oscillations in two-dimensional electronic spectra. II. TheoryMancˇal, Toma´sˇ / Nemeth, Alexandra / Milota, Franz / Lukesˇ, Vladimi´r / Kauffmann, Harald F. / Sperling, Jaroslaw et al. | 2010
- 184516
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Transformation between dense and sparse spirals in symmetrical bistable mediaHe, Ya-Feng / Ai, Bao-Quan / Hu, Bambi et al. | 2010
- 184701
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Critical behavior of attractive rigid rods on two-dimensional latticesLongone, P. / Linares, D. H. / Ramirez-Pastor, A. J. et al. | 2010
- 184702
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Theoretical studies of acrolein hydrogenation on Au20 nanoparticleLi, Zhe / Chen, Zhao-Xu / He, Xiang / Kang, Guo-Jun et al. | 2010
- 184703
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A model for underpotential deposition in the presence of anionsGime´nez, M. C. / Ramirez-Pastor, A. J. / Leiva, E. P. M. et al. | 2010
- 184704
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Accuracy of perturbation theory for nonadiabatic effects in adsorbate-surface dynamicsMizielinski, M. S. / Bird, D. M. et al. | 2010
- 184705
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Hybrid interfaces of biological molecules and metals: The prototypical case of adenine on Cu(110)Bussolotti, F. / Friedlein, R. et al. | 2010
- 184901
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Phase behavior of ionic liquid crystalsKondrat, S. / Bier, M. / Harnau, L. et al. | 2010
- 184902
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Unusual elastic behavior of ultrathin polymer films: Confinement-induced/molecular stiffening and surface tension effectsXu, Shanhong / O’Connell, Paul A. / McKenna, Gregory B. et al. | 2010
- 184903
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The director and molecular dynamics of the field-induced alignment of a Gay–Berne nematic phase: An isothermal-isobaric nonequilibrium molecular dynamics simulation studyLuckhurst, Geoffrey R. / Satoh, Katsuhiko et al. | 2010
- 184904
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Static properties of polymer melts in two dimensionsMeyer, H. / Wittmer, J. P. / Kreer, T. / Johner, A. / Baschnagel, J. et al. | 2010
- 184905
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Absorption/expulsion of oligomers and linear macromolecules in a polymer brushMilchev, A. / Egorov, S. A. / Binder, K. et al. | 2010
- 184906
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Analysis of the configurational temperature of polymeric liquids under shear and elongational flows using nonequilibrium molecular dynamics and Monte Carlo simulationsBaig, Chunggi / Edwards, Brian J. et al. | 2010
- 184907
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Ferrofluid dynamics, magnetic relaxation, and irreversible thermodynamicsFelderhof, B. U. / Sokolov, V. V. / E´minov, P. A. et al. | 2010
- 184908
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Theory of spinodal decomposition assisted crystallization in binary mixturesMitra, Mithun K. / Muthukumar, M. et al. | 2010
- 185101
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The electrostatics of solvent and membrane interfaces and the role of electronic polarizabilityVorobyov, Igor / Allen, Toby W. et al. | 2010
- 185102
-
Intrinsic biochemical noise in crowded intracellular conditionsGrima, R. et al. | 2010
- 186101
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Limitations on the strong field coherent control of degenerate statesShapiro, Moshe / Brumer, Paul et al. | 2010