Adsorption of organic substances on broken clay surfaces: A quantum chemical study (English)
- New search for: Aquino, Adélia J.A.
- New search for: Tunega, Daniel
- New search for: Haberhauer, Georg
- New search for: Gerzabek, Martin H.
- New search for: Lischka, Hans
- New search for: Aquino, Adélia J.A.
- New search for: Tunega, Daniel
- New search for: Haberhauer, Georg
- New search for: Gerzabek, Martin H.
- New search for: Lischka, Hans
In:
Journal of Computational Chemistry
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24
, 15
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1853-1863
;
2003
- Article (Journal) / Electronic Resource
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Title:Adsorption of organic substances on broken clay surfaces: A quantum chemical study
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Contributors:Aquino, Adélia J.A. ( author ) / Tunega, Daniel ( author ) / Haberhauer, Georg ( author ) / Gerzabek, Martin H. ( author ) / Lischka, Hans ( author )
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Published in:Journal of Computational Chemistry ; 24, 15 ; 1853-1863
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Publisher:
- New search for: Wiley Subscription Services, Inc., A Wiley Company
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Publication date:2003-11-30
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Size:11 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 24, Issue 15
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.
- 1823
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Gaussian‐type function set without prolapse for the Dirac–Fock–Roothaan equationTatewaki, Hiroshi / Watanabe, Yoshihiro et al. | 2003
- 1829
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Chemical structures from the analysis of domain‐averaged Fermi holes: Multiple metalmetal bonding in transition metal compoundsPonec, Robert / Yuzhakov, Gleb / Carbó‐Dorca, Ramon et al. | 2003
- 1829
-
Chemical structures from the analysis of domain-averaged Fermi holes: Multiple metalbondmetal bonding in transition metal compoundsPonec, Robert et al. | 2003
- 1839
-
Theoretical studies for structures and energetics of RgnN2O (RgHe, Ne, Ar) clustersZhu, Hua / Xie, Daiqian / Yan, Guosen et al. | 2003
- 1839
-
Theoretical studies for structures and energetics of RgnbondN2O (RgdbondHe, Ne, Ar) clustersZhu, Hua et al. | 2003
- 1846
-
Molecular caps for full quantum mechanical computation of peptide–water interaction energyZhang, D. W. / Chen, X. H. / Zhang, J. Z. H. et al. | 2003
- 1853
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Adsorption of organic substances on broken clay surfaces: A quantum chemical studyAquino, Adélia J.A. / Tunega, Daniel / Haberhauer, Georg / Gerzabek, Martin H. / Lischka, Hans et al. | 2003
- 1864
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Conformational properties of penicillins: Quantum chemical calculations and molecular dynamics simulations of benzylpenicillinDíaz, Natalia / Suárez, Dimas / Sordo, Tomás L. et al. | 2003
- 1874
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Molecular integrals over the gauge‐including atomic orbitals. II. The Breit–Pauli interactionIshida, Kazuhiro et al. | 2003
- 1891
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New parameterization of the Cornell et al. empirical force field covering amino group nonplanarity in nucleic acid basesRyjáček, Filip / Kubař, Tomáš / Hobza, Pavel et al. | 2003
- 1902
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Determination of atomic valence indices from population analyses at correlated levelBochicchio, R. / Lain, L. / Torre, A. et al. | 2003
- 1910
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Docking macromolecules with flexible segmentsBastard, Karine / Thureau, Aurélien / Lavery, Richard / Prévost, Chantal et al. | 2003
- 1921
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Adaptive integration of molecular dynamicsHorenko, Illia / Weiser, Martin et al. | 2003
- 1930
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Calculation of the water–cyclohexane transfer free energies of neutral amino acid side‐chain analogs using the OPLS all‐atom force fieldMacCallum, Justin L. / Tieleman, D. Peter et al. | 2003
- 1936
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Efficient evaluation of the effective dielectric function of a macromolecule in aqueous solutionHaberthür, Urs / Majeux, Nicolas / Werner, Philipp / Caflisch, Amedeo et al. | 2003
- 1950
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Critical assessment of side‐chain conformational space sampling procedures designed for quantifying the effect of side‐chain environmentGautier, R. / Tufféry, P. et al. | 2003