The costly process of creating a cavity in n-octanol (English)
- New search for: Höfinger, S.
- New search for: Zerbetto, F.
- New search for: Höfinger, S.
- New search for: Zerbetto, F.
In:
Theoretical Chemistry Accounts
;
112
, 4
;
240-246
;
2004
- Article (Journal) / Electronic Resource
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Title:The costly process of creating a cavity in n-octanol
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Contributors:Höfinger, S. ( author ) / Zerbetto, F. ( author )
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Published in:Theoretical Chemistry Accounts ; 112, 4 ; 240-246
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Publisher:
- New search for: Springer-Verlag
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Place of publication:Berlin/Heidelberg
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Publication date:2004-04-29
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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 112, Issue 4
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.
- 179
-
Jean-Louis Rivail Honorary IssueRuiz-López, M.F. et al. | 2004
- 184
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Thirty years of continuum solvation chemistry: a review, and prospects for the near futureTomasi, J. et al. | 2004
- 204
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An improved semiempirical method for hydrated systemsHarb, W. / Bernal-Uruchurtu, M. I. / Ruiz-López, M. F. et al. | 2004
- 217
-
Computation of equilibrium oxidation and reduction potentials for reversible and dissociative electron-transfer reactions in solutionWinget, P. / Cramer, C. J. / Truhlar, D. G. et al. | 2004
- 228
-
Solvent effects on the asymmetric Diels–Alder reaction between cyclopentadiene and (−)-menthyl acrylate revisited with the three-layer hybrid local self-consistent field/molecular mechanics/self-consistent reaction field methodMoreau, Y. / Loos, P.-F. / Assfeld, X. et al. | 2004
- 228
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Solvent effects on the asymmetric Diels#8211Alder reaction between cyclopentadiene and (#8722)-menthyl acrylate revisited with the three-layer hybrid local self-consistent field-molecular mechanics-self-consistent reaction field methodMoreau, Y. et al. | 2004
- 240
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The costly process of creating a cavity in n-octanolHöfinger, S. / Zerbetto, F. et al. | 2004
- 247
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Determination of extremely localized molecular orbitals in the framework of density functional theoryBurresi, E. / Sironi, M. et al. | 2004
- 254
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A novel approach to relax extremely localized molecular orbitals: the extremely localized molecular orbital–valence bond methodGenoni, A. / Sironi, M. et al. | 2004
- 254
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A novel approach to relax extremely localized molecular orbitals: the extremely localized molecular orbital#8211valence bond methodGenoni, A. et al. | 2004
- 263
-
Rotational cooling of Li2(1Σg+) molecules by ultracold collisions with a helium gas bufferBodo, E. / Gianturco, F. A. / Sebastianelli, F. / Yurtsever, E. / Yurtsever, M. et al. | 2004
- 263
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Rotational cooling of Li2(1#931g+) molecules by ultracold collisions with a helium gas bufferBodo, E. et al. | 2004
- 270
-
A density functional theory study of $ N_{2} $O formation from the reaction of NO with pyridine and with acridineLópez, R. / Sordo, T.L. et al. | 2004
- 277
-
Assignment of the first photoelectron band of the $ CH_{3} $CHCl radical using ab initio quantum mechanical calculationsZamanpour, M. H. N. / Hadidsaz, F. et al. | 2004
- 282
-
Homolytic dissociation in hydrogen-bonding liquids: energetics of the phenol O#8211H bond in methanol and the water O#8211H bond in waterEstácio, S.G. et al. | 2004
- 282
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Homolytic dissociation in hydrogen-bonding liquids: energetics of the phenol O–H bond in methanol and the water O–H bond in waterEstácio, S. G. / Couto, P. Cabral do / Guedes, R. C. / Cabral, B. J. Costa / Simões, J. A. Martinho et al. | 2004
- 290
-
Acid-catalysed oxidative ring-opening of epoxide by DMSO. Theoretical investigation of the effect of acid catalysts and substituentsAntoniotti, S. / Antonczak, S. / Golebiowski, J. et al. | 2004
- 298
-
The importance of nonconventional structures in the binding of $ Ni^{+} $ to ethynylsilanes and ethynylgermanesCorral, I. / Mó, O. / Yáñez, M. et al. | 2004
- 305
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Theoretical study of the semihydrogenation of alkynes catalyzed by Pd(0) complexes: Is a zwitterionic pathway possible?Dedieu, A. / Humbel, S. / Elsevier, C. / Grauffel, C. et al. | 2004
- 313
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Application of semiempirical quantum chemical methods as a scoring function in dockingVasilyev, V. / Bliznyuk, A. et al. | 2004
- 318
-
Effects of protonation on proton-transfer processes in guanine–cytosine Watson–Crick base pairsNoguera, M. / Sodupe, M. / Bertrán, J. et al. | 2004
- 318
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Effects of protonation on proton-transfer processes in guanine#8211cytosine Watson#8211Crick base pairsNoguera, M. et al. | 2004
- 327
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Electrostatic effects in enzyme catalysis: a quantum mechanics/molecular mechanics study of the nucleophilic substitution reaction in haloalkane dehalogenaseSoriano, A. / Silla, E. / Tuñón, I. / Martí, S. / Moliner, V. / Bertrán, J. et al. | 2004
- 335
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Complete-active-space self-consistent-field/Amber parameterization of the Lys296–retinal–Glu113 rhodopsin chromophore-counterion systemFerré, Nicolas / Cembran, Alessandro / Garavelli, Marco / Olivucci, Massimo et al. | 2004
- 335
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Complete-active-space self-consistent-field-Amber parameterization of the Lys296#8211retinal#8211Glu113 rhodopsin chromophore-counterion systemFerré, Nicolas et al. | 2004
- 342
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Ab initio conformational maps in the gas phase and aqueous solution for a prototype of the glycosidic linkageda Silva, C. / Nascimento, M. et al. | 2004