PCCP. Physical Chemistry Chemical Physics - An International Journal
Die Inhaltsverzeichnisse werden automatisch erzeugt und basieren auf den im Index des TIB-Portals verfügbaren Einzelnachweisen der enthaltenen Beiträge. Die Anzeige der Inhaltsverzeichnisse kann daher unvollständig oder lückenhaft sein.
Inhaltsverzeichnis
- 2047
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Analytic first and second derivatives for the CCSDT-n (n=1–3) models: a first step towards the efficient calculation of CCSDT propertiesGauss, Jürgen / Stanton, John F. et al. | 2000
- 2047
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Special Issue Papers - Analytic first and second derivatives for the CCSDT-n (nGauss, Jürgen et al. | 2000
- 2061
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CC-R12 calculations on the lowest stationary points of the H5+ energy surfaceMüller, Hendrik / Kutzelnigg, Werner et al. | 2000
- 2061
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Special Issue Papers - CC-R12 calculations on the lowest stationary points of the H5+ energy surfaceMüller, Hendrik et al. | 2000
- 2067
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Excitation energies and transition moments by the multireference averaged quadratic coupled cluster (MR-AQCC) methodSzalay, Péter G. / Müller, Thoma / Lischka, Han et al. | 2000
- 2067
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Special Issue Papers - Excitation energies and transition moments by the multireference averaged quadratic coupled cluster (NM-AQCC) methodSzalay, Péter G. et al. | 2000
- 2075
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Multi-reference Moller-Plesset theory: computational strategies for large moleculesGrimme, S. / Waletzke, M. et al. | 2000
- 2075
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Special Issue Papers - Multi-reference Møller-Plesset theory: Computational strategies for large moleculesGrimme, Stefan et al. | 2000
- 2075
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Multi-reference Møller–Plesset theory: computational strategies for large moleculesGrimme, Stefan / Waletzke, Mirko et al. | 2000
- 2083
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Special Issue Papers - NMR chemical shift calculations within local correlation methods: The GIAO-LMP2 approachGauss, Jürgen et al. | 2000
- 2083
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NMR chemical shift calculations within local correlation methods: the GIAO-LMP2 approachGauss, J. / Werner, H.-J. et al. | 2000
- 2091
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Can density functional theory describe multi-reference systems? Investigation of carbenes and organic biradicalsGräfenstein, Jürgen / Cremer, Dieter et al. | 2000
- 2091
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Special Issue Papers - Can density functional theory describe multi-reference systems? Investigation of carbenes and organic biradicalsGräfenstein, Jürgen et al. | 2000
- 2105
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Special Issue Papers - All-electron ab-initio molecular dynamicsKrack, Matthias et al. | 2000
- 2105
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All-electron ab-initio molecular dynamicsKrack, Matthia / Parrinello, Michele et al. | 2000
- 2113
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Special Issue Papers - Robust and variational fittingDunlap, Brett I. et al. | 2000
- 2113
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Robust and variational fittingDunlap, Brett I. et al. | 2000
- 2117
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On the determination of excitation energies using density functional theoryTozer, David J. / Handy, Nicholas C. et al. | 2000
- 2117
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Special Issue Papers - On the determination of excitation energies using density functional theoryTozer, David J. et al. | 2000
- 2123
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Raman intensities using time dependent density functional theoryVan Caillie, Carole / Amos, Roger D. et al. | 2000
- 2123
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Special Issue Papers - Raman intensities using time dependent density functional theoryCaillie, Carole Van et al. | 2000
- 2131
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Density functional implementation of a Gaussian-weighted operator for spin densitiesWang, Bing / Baker, Jon / Pulay, Peter et al. | 2000
- 2131
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Special Issue Papers - Density functional implementation of a Gaussian-weighted operator for spin densitiesWang, Bing et al. | 2000
- 2137
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A comparison of density functional methods for the calculation of phosphorus-31 NMR chemical shiftsvan Wüllen, Christoph et al. | 2000
- 2137
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Special Issue Papers - A comparison of density functional methods for the calculation of phosphorus-31 NMR chemical shiftsWüllen, Christoph van et al. | 2000
- 2145
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The aromatic pathways of porphins, chlorins and bacteriochlorinsJusélius, Jona / Sundholm, Dage et al. | 2000
- 2145
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Special Issue Papers - The aromatic pathways of porphins, chlorins and bacteriochlorinsJusélius, Jonas et al. | 2000
- 2153
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Special Issue Papers - An ab initio study of the relation between NMR chemical shifts and solid-state structures: Hexabenzocoronene derivativesOchsenfeld, Christian et al. | 2000
- 2153
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An ab initio study of the relation between NMR chemical shifts and solid-state structures: hexabenzocoronene derivativesOchsenfeld, Christian et al. | 2000
- 2161
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Vibrational effects on electric and magnetic susceptibilities: application to the properties of the water moleculeRuud, K. / Jonsson, D. / Taylor, P. R. et al. | 2000
- 2161
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Special Issue Papers - Vibrational effects on electric and magnetic susceptibilities: Application to the properties of the water moleculeRuud, Kenneth et al. | 2000
- 2173
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Converging difficult SCF cases with conjugate gradient density matrix searchDaniels, Andrew D. / Scuseria, Gustavo E. et al. | 2000
- 2173
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Special Issue Papers - Converging difficult SCF cases with conjugate gradient density matrix searchDaniels, Andrew D. et al. | 2000
- 2177
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Special Issue Papers - Linear scaling geometry optimisation and transition state search in hybrid delocalised internal coordinatesBilleter, Salomon R. et al. | 2000
- 2177
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Linear scaling geometry optimisation and transition state search in hybrid delocalised internal coordinatesBilleter, Salomon R. / Turner, Alexander J. / Thiel, Walter et al. | 2000
- 2187
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Special Issue Papers - COSMO Implementation in TURBOMOLE: Extension of an efficient quantum chemical code towards liquid systemsSchäfer, Ansgar et al. | 2000
- 2187
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COSMO Implementation in TURBOMOLE: Extension of an efficient quantum chemical code towards liquid systemsSchäfer, Ansgar / Klamt, Andrea / Sattel, Diana et al. | 2000
- 2195
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Special Issue Papers - The effect of hydration on structure and location of Ti-sites in Ti-silicalite catalysts. A computational studyRicchiardi, Gabriele et al. | 2000
- 2195
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The effect of hydration on structure and location of Ti-sites in Ti-silicalite catalysts. A computational studyRicchiardi, Gabriele / de Man, Andrie / Sauer, Joachim et al. | 2000
- 2205
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A quantum chemical study on the stability of [3n]-allenophanes (n=2–4)Kind, Carsten / Reiher, Marku / Röder, Johanne et al. | 2000
- 2205
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Special Issue Papers - A quantum chemical study on the stability of (3n-allenophanes (nKind, Carsten et al. | 2000
- 2211
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On the low-lying singlet excited states of styrene: a theoretical contributionMolina, Vicent / Merchán, Manuela / Roos, Björn O. et al. | 2000
- 2211
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Special Issue Papers - On the low-lying singlet excited states of styrene: A theoretical contributionMolina, Vicent et al. | 2000
- 2219
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The electronic spectrum of selenium sulfide—a theoretical studySinnecker, Sebastian / Koch, Wolfram et al. | 2000
- 2219
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Special Issue Papers - The electronic spectrum of selenium sulfide -- A theoretical studySinnecker, Sebastian et al. | 2000
- 2227
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Special Issue Papers - Computational determination of equilibrium geometry and dissociation energy of the water dimerKlopper, W. et al. | 2000
- 2227
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Computational determination of equilibrium geometry and dissociation energy of the water dimerKlopper, W. / van Duijneveldt-van de Rijdt, J. G. C. M. / van Duijneveldt, F. B. et al. | 2000
- 2235
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Accurate molecular geometries of the protonated water dimerAuer, Alexander A. / Helgaker, Trygve / Klopper, Wim et al. | 2000
- 2235
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Special Issue Papers - Accurate molecular geometries of the protonated water dimerAuer, Alexander A. et al. | 2000
- 2239
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Special Issue Papers - Is SH4, the simplest 10-S-4 sulfurane, observable?Wittkopp, Alexander et al. | 2000
- 2239
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Is SH4, the simplest 10-S-4 sulfurane, observable?Wittkopp, Alexander / Prall, Matthia / Schreiner, Peter R. et al. | 2000
- 2245
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PCCP does existBrönstrup, Mark / Gottfriedsen, Jochen / Kretzschmar, Ilona et al. | 2000
- 2245
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Special Issue Papers - PCCP does existBrönstrup, Mark et al. | 2000
- 2251
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Classical diffusion model of vibrational predissociation of van der Waals complexes: truncated mean first passage time approximationDashevskaya, E. I. / Litvin, I. / Nikitin, E. E. et al. | 2000
- 2251
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Special Issue Papers - Classical diffusion model of vibrational predissociation of van der Waals complexes: Truncated mean first passage time approximationDashevskaya, E.I. et al. | 2000
- 2261
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Electronic excitation spectra and transport of ligand stabilized crystalline Cu2n −xSenL m-cluster compounds: spectroellipsometric and impedance studiesBüscher, Ch. / Stöhr, U. / Freyland, W. et al. | 2000
- 2261
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Special Issue Papers - Electronic excitation spectra and transport of ligand stabilized crystalline Cu2n-xSenLm-cluster compounds: Spectroellipsometric and impedance studiesBüscher, Ch et al. | 2000
- 2265
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Inter- and intramolecular electronic transfer on formation of H3P···ICl as determined by rotational spectroscopyDavey, J. B. / Legon, A. C. / Waclawik, E. R. et al. | 2000
- 2265
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Research Papers - Properties of Molecules - Inter- and intramolecular electronic transfer on formation of H3P...ICl as determined by rotational spectroscopyDavey, J.B. et al. | 2000
- 2271
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Research Papers - Properties of Molecules - A quantum-chemical study of the geometries and electronic structures of ArO and (Ar,O,H)+: Proton affinities of singlet and triplet ArOFrash, Maxim V. et al. | 2000
- 2271
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A quantum-chemical study of the geometries and electronic structures of ArO and [Ar,O,H]+: proton affinities of singlet and triplet ArOFrash, Maxim V. / Hopkinson, Alan C. / Bohme, Diethard K. et al. | 2000
- 2275
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Research Papers - Properties of Molecules - Interpretation of the electronic absorption spectrum of free-base porphin using time-dependent density-functional theorySundholm, Dage et al. | 2000
- 2275
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Interpretation of the electronic absorption spectrum of free-base porphin using time-dependent density-functional theorySundholm, Dage et al. | 2000
- 2283
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Description of natural abundance deuterium 2D-NMR experiments in weakly ordered liquid-crystalline solvents using a tailored cartesian spin-operator formalismMerlet, D. / Sarfati, M. / Ancian, B. et al. | 2000
- 2283
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Research Papers - Properties of Molecules - Description of natural abundance deuterium 2D-NNM experiments in weakly ordered liquid-crystalline solvents using a tailored cartesian spin-operator formalismMerlet, Denis et al. | 2000
- 2291
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Photosensitized luminescence of novel β-diketonato Nd(III) complexes in solutionIwamuro, Mitsunori / Wada, Yuji / Kitamura, Takayuki et al. | 2000
- 2291
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Research Papers - Properties of Molecules - Photosensitized luminescence of novel b-diketonato Nd(III) complexes in solutionIwamuro, Mitsunori et al. | 2000
- 2291
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Photosensitized luminescence of novel beta-diketonato Nd(III) complexes in solutionIwamuro, M. / Wada, Y. / Kitamura, T. et al. | 2000
- 2297
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Experimental evidence of picosecond to femtosecond molecular motion of the macrocycles 12-crown-4 and 15-crown-5 in cyclohexane at 25^oCXu, M. / Petrucci, S. / Eyring, E. M. et al. | 2000
- 2297
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Research Papers - Properties of Molecules - Experimental evidence of picosecond to femtosecond molecular motion of the macrocycles 12-crown-4 and 15-crown-5 in cyclohexane at 25(degree)CXu, Meizhen et al. | 2000
- 2297
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Experimental evidence of picosecond to femtosecond molecular motion of the macrocycles 12-crown-4 and 15-crown-5 in cyclohexane at 25°CXu, Meizhen / Petrucci, Sergio / Eyring, Edward M. et al. | 2000
- 2301
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Research Papers - Properties of Molecules - Site projection operator and its application: Electronic structures and stability rules of tetrahedral fullerenesLi, An Yong et al. | 2000
- 2301
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Site projection operator and its application: electronic structures and stability rules of tetrahedral fullerenesLi, An Yong / Liao, Mu Zhen / Tang, Au Chin et al. | 2000
- 2309
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Research Papers - Kinetics and Reaction Dynamics - An ab initio and experimental study of bromine on low-temperature water clusters and ice surfacesRamondo, Fabio et al. | 2000
- 2309
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An ab initio and experimental study of bromine on low-temperature water clusters and ice surfacesRamondo, Fabio / Sodeau, John R. / Roddis, Tristan B. et al. | 2000
- 2319
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Modelling complex spatiotemporal behaviour in a Couette reactorKalliadasis, Serafim / Merkin, John H. / Scott, Stephen K. et al. | 2000
- 2319
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Research Papers - Kinetics and Reaction Dynamics - Modelling complex spatiotemporal behaviour in a Couette reactorKalliadasis, Serafim et al. | 2000
- 2329
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Mechanism of the OH+CH2CO reactionHou, Hua / Wang, Baoshan / Gu, Yueshu et al. | 2000
- 2329
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Research Papers - Kinetics and Reaction Dynamics - Mechanism of the OH + CH2CO reactionHou, Hua et al. | 2000
- 2335
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Research Papers - Kinetics and Reaction Dynamics - The reactions of FeO with O3, H2, H2O, O2 and CO2Rollason, R.J. et al. | 2000
- 2335
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The reactions of FeO with O~3, H~2, H~2O, O~2 and CO~2Rollason, R. J. / Plane, J. M. C. et al. | 2000
- 2345
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Analytical potential energy surface for the CH4 + O(3P)→CH3 + OH reaction. Thermal rate constants and kinetic isotope effectsEspinosa-García, J. / García-Bernáldez, J. C. et al. | 2000
- 2345
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Research Papers - Kinetics and Reaction Dynamics - Analytical potential energy surface for the CH4 + O(3P) --> CH3 + OH reaction. Thermal rate constants and kinetic isotope effectsEspinosa-Garcia, J. et al. | 2000
- 2353
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Research Papers - Kinetics and Reaction Dynamics - Fluorescence excitation spectrum of the tert-butoxy radical and kinetics of its reactions with NO and NO2Lotz, Ch et al. | 2000
- 2353
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Fluorescence excitation spectrum of the tert-butoxy radical and kinetics of its reactions with NO and NO2Lotz, Ch. / Zellner, R. et al. | 2000
- 2361
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Anharmonic potential derived from EXAFS of hexaaqua transition metal complexesMiyanaga, Takafumi / Sakane, Hideto / Watanabe, Iwao et al. | 2000
- 2361
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Research Papers - Kinetics and Reaction Dynamics - Anharmonic potential derived from EXAFS of hexaaqua transition metal complexesMiyanaga, Takafumi et al. | 2000
- 2367
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Research Papers - Kinetics and Reaction Dynamics - Kinetic study on the reversible hydride transfer between methylene blue and thionineLiu, Yingjin et al. | 2000
- 2367
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Kinetic study on the reversible hydride transfer between methylene blue and thionineLiu, Yingjin / Yamamoto, Shunzo / Fujiyama, Yoshimichi et al. | 2000
- 2373
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Steric requirements of the alkene–carbocation alkylation in relation to the hydride transfer and proton cleavage of carbon–carbon bonds. Significance for the reactions of alkanes in zeolitesFărcaşiu, Dan / Lukinskas, Povila et al. | 2000
- 2373
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Research Papers - Kinetics and Reaction Dynamics - Steric requirements of the alkene-carbocation alkylation in relation to the hydride transfer and proton cleavage of carbon-carbon bonds. Significance for the reactions of alkanes in zeolitesFarcasiu, Dan et al. | 2000
- 2379
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A new equation for predicting the density of multicomponent aqueous solutions conforming to the linear isopiestic relationHu, Yu-Feng et al. | 2000
- 2379
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Research Papers - Statistical Mechanics, Thermodynamics and Electrochemistry - A new equation for predicting the density of multicomponent aqueous solutions conforming to the linear isopiestic relationHu, Yu-Feng et al. | 2000
- 2383
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Reaction volume and reaction enthalpy upon aqueous peroxodisulfate dissociation: S2O82−→2SO4•−Brusa, Marta A. / Churio, María S. / Grela, María A. et al. | 2000
- 2383
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Research Papers - Statistical Mechanics, Thermodynamics and Electrochemistry - Reaction volume and reaction enthalpy upon aqueous peroxodisulfate dissociation: S2O82- --> 2SO4(sup-)Brusa, Marta A. et al. | 2000
- 2389
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Monte Carlo simulations of self- and transport-diffusivities of 2-methylhexane in silicalitePaschek, D. / Krishna, R. et al. | 2000
- 2389
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Research Papers - Interfaces - Monte Carlo simulations of self- and transport-diffusivities of 2-methylhexane in silicalitePaschek, D. et al. | 2000
- 2395
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Research Papers - Interfaces - Spontaneous switching of camphor motion between two chambersNakata, Satoshi et al. | 2000
- 2395
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Spontaneous switching of camphor motion between two chambersNakata, Satoshi / Hayashima, Yuko / Komoto, Haruhisa et al. | 2000
- 2401
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A new method to determine micellar aggregation numbers: positron annihilation lifetime spectroscopyBockstahl, Frédéric / Duplâtre, Gille et al. | 2000
- 2401
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Research Papers - Interfaces - A new method to determine micellar aggregation numbers: Positron annihilation lifetime spectroscopyBockstahl, Frédéric et al. | 2000
- 2407
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Copper (sub)oxide formation: a surface sensitive characterization of model catalystsSchedel-Niedrig, Thoma / Neisius, Thoma / Böttger, Ingolf et al. | 2000
- 2407
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Research Papers - Interfaces - Copper (sub)oxide formation: A surface sensitive characterization of model catalystsSchedel-Niedrig, Thomas et al. | 2000
- 2419
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Research Papers - Biophysical Chemistry - Methylated uracil dimers: Potential energy and free energy surfacesKratochvil, Martin et al. | 2000
- 2419
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Methylated uracil dimers: potential energy and free energy surfacesKratochvíl, Martin / Engkvist, Ola / Vacek, Jaroslav et al. | 2000
- 2425
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Interaction of divalent metal ions with DNA investigated by 23Na NMR relaxationMarincola, Flaminia Cesare / Casu, Mariano / Saba, Giuseppe et al. | 2000
- 2425
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Research Papers - Biophysical Chemistry - Interaction of divalent metal ions with DNA investigated by 23Na NMR relaxationMarincola, Flaminia Cesare et al. | 2000
- 2429
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Research Papers - Biophysical Chemistry - NMR studies on hydrophobic interactions in solution. Part 5. Effect of urea on the hydrophobic self-association of tert-butanol in water at different temperaturesMayele, Manghaiko et al. | 2000
- 2429
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NMR studies on hydrophobic interactions in solution. Part 5. Effect of urea on the hydrophobic self-association of tert-butanol in water at different temperaturesMayele, Manghaiko / Holz, Manfred et al. | 2000
- 2435
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Spectroscopic characterisation of Cu–Al2O3 catalysts for selective catalytic reduction of NO with propeneShimizu, Ken-ichi / Maeshima, Hajime / Yoshida, Hisao et al. | 2000
- 2435
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Research Papers - Solids and Materials Science - Spectroscopic characterisation of Cu-Al2O3 catalysts for selective catalytic reduction of NO with propeneShimizu, Ken-ichi et al. | 2000
- 2441
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Sodium-modified V2O5–TiO2 catalysts: 23Na and 51V solid-state NMR studyTerskikh, Victor V. / Lapina, Olga B. / Bondareva, Valentina M. et al. | 2000
- 2441
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Research Papers - Solids and Materials Science - Sodium-modified V2O5-TiO2 catalysts: 23Na and 51V solid-state NMR studyTerskikh, Victor V. et al. | 2000
- 2449
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Research Papers - Solids and Materials Science - Effects of RuO2 dispersion on photocatalytic activity for water decomposition of BaTi4O9 with a pentagonal prism tunnel and K2Ti4O9 with a zigzag layer structureOgura, S. et al. | 2000
- 2449
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Effects of RuO2 dispersion on photocatalytic activity for water decomposition of BaTi4O9 with a pentagonal prism tunnel and K2Ti4O9 with a zigzag layer structureOgura, S. / Sato, K. / Inoue, Y. et al. | 2000
- 2455
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Changes in the Zr environment in zirconia–silica xerogels with composition and heat treatment as revealed by Zr K-edge XANES and EXAFSMountjoy, Gavin / Pickup, David M. / Anderson, Ruth et al. | 2000
- 2455
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Research Papers - Solids and Materials Science - Changes in the Zr environment in zirconia-silica xerogels with composition and heat treatment as revealed by Zr K-edge XANES and EXAFSMountjoy, Gavin et al. | 2000
- 2461
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Nanocomposites of colloidal gold particles and fatty acids formed by the high-affinity biotin–avidin interactionLala, Neeta / Sastry, Murali et al. | 2000
- 2461
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Research Papers - Solids and Materials Science - Nanocomposites of colloidal gold particles and fatty acids formed by the high-affinity biotin-avidin interactionLala, Neeta et al. | 2000