Two-component relativistic methods for the heaviest elements (English)
- New search for: Kedziera, Dariusz
- New search for: Kedziera, Dariusz
- New search for: Barysz, Maria
In:
The journal of chemical physics
;
121
, 14
; 6719-6727
;
2004
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ISSN:
- Article (Journal) / Print
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Title:Two-component relativistic methods for the heaviest elements
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Contributors:Kedziera, Dariusz ( author ) / Barysz, Maria
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Published in:The journal of chemical physics ; 121, 14 ; 6719-6727
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Publisher:
- New search for: AIP
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Place of publication:Melville, NY
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Publication date:2004
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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 121, Issue 14
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.
- 6587
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Rovibrational product state distribution for inelastic H+D2 collisionsPomerantz, Andrew E. / Ausfelder, Florian / Zare, Richard N. / Juanes-Marcos, Juan Carlos / Althorpe, Stuart C. / Sa´ez Ra´banos, V. / Aoiz, F. J. / Ban˜ares, L. / Castillo, J. F. et al. | 2004
- 6591
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A closed-shell coupled-cluster treatment of the Breit–Pauli first-order relativistic energy correctionCoriani, Sonia / Helgaker, Trygve / Jørgensen, Poul / Klopper, Wim et al. | 2004
- 6599
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A semiclassical study of wave packet dynamics in anharmonic potentialsYang, Shilong / Cao, Jianshu / Field, Robert W. et al. | 2004
- 6608
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Linear scaling computation of the Fock matrix. VII. Parallel computation of the Coulomb matrixGan, Chee Kwan / Tymczak, C. J. / Challacombe, Matt et al. | 2004
- 6615
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Single molecule conductivity: The role of junction-orbital degeneracy in the artificially high currents predicted by ab initio approachesSolomon, Gemma C. / Reimers, Jeffrey R. / Hush, Noel S. et al. | 2004
- 6628
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Extrapolating bound state data of anions into the metastable domainFeuerbacher, Sven / Sommerfeld, Thomas / Cederbaum, Lorenz S. et al. | 2004
- 6634
-
Mixed-sector intermediate Hamiltonian Fock-space coupled cluster approachLandau, Arie / Eliav, Ephraim / Ishikawa, Yasuyuki / Kaldor, Uzi et al. | 2004
- 6640
-
Effective potential in density matrix functional theoryNagy, A´. / Amovilli, C. et al. | 2004
- 6649
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Divide-and-conquer local correlation approach to the correlation energy of large moleculesLi, Wei / Li, Shuhua et al. | 2004
- 6658
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Time-dependent four-component relativistic density functional theory for excitation energiesGao, Jun / Liu, Wenjian / Song, Bo / Liu, Chengbu et al. | 2004
- 6667
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Hamilton-Jacobi equation for the least-action/least-time dynamical path based on fast marching methodDey, Bijoy K. / Janicki, Marek R. / Ayers, Paul W. et al. | 2004
- 6680
-
Multiresolution quantum chemistry in multiwavelet bases: Hartree–Fock exchangeYanai, Takeshi / Fann, George I. / Gan, Zhenting / Harrison, Robert J. / Beylkin, Gregory et al. | 2004
- 6689
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Analysis of cooperativity and localization for atomic rearrangementsTrygubenko, Semen A. / Wales, David J. et al. | 2004
- 6698
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Parallel, linear-scaling building-block and embedding method based on localized orbitals and orbital-specific basis setsSeijo, Luis / Barandiara´n, Zoila et al. | 2004
- 6710
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Complete structural and magnetic characterization of biological radicals in solution by an integrated quantum mechanical approach: Glycyl radical as a case studyCiofini, Ilaria / Adamo, Carlo / Barone, Vincenzo et al. | 2004
- 6719
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Two-component relativistic methods for the heaviest elementsKe¸dziera, Dariusz / Barysz, Maria et al. | 2004
- 6728
-
Reactivity of C10H7+ and C10D7+ with H2 and D2Ascenzi, D. / Bassi, D. / Franceschi, P. / Hadjar, O. / Tosi, P. / Di Stefano, M. / Rosi, M. / Sgamellotti, A. et al. | 2004
- 6738
-
Ab initio and kinetic calculations for the reactions of Cl with SiHnCl4−n&hthinsp;(n=1,2,3,4)Pei, Kemei / Li, Haiyang et al. | 2004
- 6743
-
Cyclic-N3. I. An accurate potential energy surface for the ground doublet electronic state up to the energy of the 2A2/2B1 conical intersectionBabikov, Dmitri / Zhang, Peng / Morokuma, Keiji et al. | 2004
- 6750
-
The effect of kinematic parameters on inelastic scattering of glyoxalDuca, Mariana D. et al. | 2004
- 6759
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Orbital alignment in N2O photodissociation. I. Determination of all even rank anisotropy parametersSmolin, Andrey G. / Vasyutinskii, Oleg S. / Wouters, Eloy R. / Suits, Arthur G. et al. | 2004
- 6771
-
Ambiguities in the semiclassical assignment of the asymmetric rotor rotational quantum numbersFaure, Alexandre / Wiesenfeld, Laurent et al. | 2004
- 6776
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Gas phase detection of cyclic B3: 22E'<-X2A1' electronic origin bandCias, P. et al. | 2004
- 6776
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Gas phase detection of cyclic B3: 2&hthinsp;2E′←X&hthinsp;2A1′ electronic origin bandCias, P. / Araki, M. / Denisov, A. / Maier, J. P. et al. | 2004
- 6779
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Photoassociation spectroscopy of ultracold Cs below the 6P3/2 limitPichler, Marin / Chen, Hongmin / Stwalley, William C. et al. | 2004
- 6785
-
Periodic table of 3d-metal dimers and their ionsGutsev, G. L. / Mochena, M. D. / Jena, P. / Bauschlicher, C. W. / Partridge, H. et al. | 2004
- 6798
-
Relativistic effects on nuclear magnetic shielding constants in HX and CH3X&hthinsp;(X=Br,I) based on the linear response within the elimination of small component approachMelo, J. I. / Ruiz de Azua, M. C. / Giribet, C. G. / Aucar, G. A. / Provasi, P. F. et al. | 2004
- 6809
-
Ab initio rate constants from hyperspherical quantum scattering: Application to H+C2H6 and H+CH3OHKerkeni, Bouthei¨na / Clary, David C. et al. | 2004
- 6822
-
Reactions of N+, N2+, and N3+ with NO from 300 to 1400 KMidey, Anthony J. / Miller, Thomas M. / Viggiano, A. A. et al. | 2004
- 6830
-
Insights into dynamics of the S2 state of thiophosgene from ab initio calculationsZhang, Feng / Lin, Ling / Fang, Wei-Hai et al. | 2004
- 6835
-
Circular dichroism effect for linear molecules induced by a resonant circularly polarized pumping optical fieldZheng, Ren-hui / Chen, Dong-ming / Wei, Wen-mei / He, Tian-jing / Liu, Fan-chen et al. | 2004
- 6845
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Motional narrowing of the rotational spectrum of trifluoropropyne at 6550 cm−1 by intramolecular vibrational energy redistributionDouglass, Kevin O. / Dian, Brian C. / Brown, Gordon G. / Johns, James E. / Nair, Pradeep M. / Pate, Brooks H. et al. | 2004
- 6855
-
Optical spectroscopy of RuC: 18&hthinsp;000–24&hthinsp;000 cm−1Lindholm, Ned F. / Hales, David A. / Ober, Linnea A. / Morse, Michael D. et al. | 2004
- 6861
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Laser-induced fluorescence of cyclohexadienyl (c-C6H7) radical in the gas phaseImamura, Takashi / Zhang, Weijun / Horiuchi, Hiroaki / Hiratsuka, Hiroshi / Kudo, Takako / Obi, Kinichi et al. | 2004
- 6868
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High resolution infrared spectra of helium clusters seeded with isotopic carbon monoxide, HeN-13C&hthinsp;16O and HeN-12C&hthinsp;18OMcKellar, A. R. W. et al. | 2004
- 6874
-
Global potential energy surfaces for the Al+(1S)+H2 systemSalazar, Michael R. et al. | 2004
- 6884
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Higher virial coefficients of four and five dimensional hard hyperspheresBishop, Marvin / Masters, Andrew / Vlasov, A. Yu. et al. | 2004
- 6887
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Liquid-gas coexistence and critical point shifts in size-disperse fluidsWilding, Nigel B. / Fasolo, Moreno / Sollich, Peter et al. | 2004
- 6900
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Nucleation versus spinodal decomposition in phase formation processes in multicomponent solutionsSchmelzer, Ju¨rn W. P. / Abyzov, Alexander S. / Mo¨ller, Jo¨rg et al. | 2004
- 6918
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Rescaled density expansions and demixing in hard-sphere binary mixturesLo´pez de Haro, M. / Tejero, C. F. et al. | 2004
- 6922
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Evaluation of site-site bridge diagrams for molecular fluidsVatamanu, J. / Cann, N. M. et al. | 2004
- 6935
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Sublimation enthalpy of dye molecules measured using fluorescenceStefanov, Andre´ / Stibor, Alexander / Dominguez-Clarimon, Alex / Arndt, Markus et al. | 2004
- 6941
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Local order and dynamics in supercooled water: A study by IR spectroscopy and molecular dynamic simulationsZasetsky, Alexander Yu. / Khalizov, Alexei F. / Sloan, James J. et al. | 2004
- 6948
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Solvation dynamics in supercritical fluids: Equilibrium versus nonequilibrium solvent response functionsEgorov, S. A. et al. | 2004
- 6956
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Evidence for the coexistence of two different mechanisms for the occurrence of anti-Kasha S2(11Bu) fluorescence from a,w-diphenylpolyenesItoh, Takao et al. | 2004
- 6956
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Evidence for the coexistence of two different mechanisms for the occurrence of anti-Kasha S2&hthinsp;(1&hthinsp;1Bu) fluorescence from α,ω-diphenylpolyenesItoh, Takao et al. | 2004
- 6961
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Calculation of infrared absorption spectra using Gaussian variational wave packetsBuch, Victoria et al. | 2004
- 6967
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Organic functionalization of sidewall of carbon nanotubesKang, Hong Seok et al. | 2004
- 6972
-
The growth of perylene on Ru(0001)Honying, Mao / Han, Huang / Qiao, Chen / Richardson, N. V. / Yue, Wu / Jianhua, Zhang / Haiyang, Li / Pimo, He / Shining, Bao et al. | 2004
- 6978
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Anomalous viscoelasticity near the isotropic-nematic phase transition in liquid crystalsJose, Prasanth P. / Bagchi, Biman et al. | 2004
- 6986
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Structure, surface excess and effective interactions in polymer nanocomposite melts and concentrated solutionsHooper, J. B. / Schweizer, K. S. / Desai, T. G. / Koshy, R. / Keblinski, P. et al. | 2004
- 6998
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Molecular dynamics simulations of the d(CCAACGTTGG)2 decamer in crystal environment: Comparison of atomic point-charge, extra-point, and polarizable force fieldsBaucom, Jason / Transue, Thomas / Fuentes-Cabrera, Miguel / Krahn, J. M. / Darden, Thomas A. / Sagui, Celeste et al. | 2004
- 7009
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Structure and phase behavior of polyelectrolyte star solutionsHoffmann, Norman / Likos, Christos N. / Lo¨wen, Hartmut et al. | 2004
- 7022
-
Self-diffusion of rodlike and spherical particles in a matrix of charged colloidal spheres: A comparison between fluorescence recovery after photobleaching and fluorescence correlation spectroscopyLellig, C. / Wagner, J. / Hempelmann, R. / Keller, S. / Lumma, D. / Ha¨rtl, W. et al. | 2004
- 7030
-
Characterization of the hyperline of D1/D0 conical intersections between the maleic acid and fumaric acid anion radicalsTakahashi, Ohgi / Sumita, Masato et al. | 2004
- 7032
-
Comment on “Electrostatics in periodic slab geometries. I” [J. Chem. Phys. 117, 2496 (2002)]Bro´dka, A. et al. | 2004
- 7035
-
Erratum: “Excitation energies for a benchmark set of molecules obtained within time-dependent current-density functional theory using the Vignale–Kohn functional” [J. Chem. Phys. 120, 8353 (2004)]van Faassen, M. / de Boeij, P. L. et al. | 2004
- 7036
-
Erratum: “Statistical thermodynamics of bond torsional modes” [J. Chem. Phys. 112, 1221 (2000)]Chuang, Yao-Yuan / Truhlar, Donald G. et al. | 2004