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Importance of London dispersion effects for the packing of molecular crystals: a case study for intramolecular stacking in a bis-thiophene derivative JOURNAL ARTICLE published 2010 in Physical Chemistry Chemical Physics |
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Foreign-ion and self-ion diffusion in a crosslinked salt-in-polyether electrolyte JOURNAL ARTICLE published 2010 in Physical Chemistry Chemical Physics |
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Dissociative recombination of the acetaldehyde cation, CH3CHO+ JOURNAL ARTICLE published 2010 in Physical Chemistry Chemical Physics |
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Radiolysis of water in nanoporous gold JOURNAL ARTICLE published 2010 in Physical Chemistry Chemical Physics |
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One-pot electrodeposition, characterization and photoactivity of stoichiometric copper indium gallium diselenide (CIGS) thin films for solar cells JOURNAL ARTICLE published 2010 in Physical Chemistry Chemical Physics |
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Modeling of thermodiffusion in liquid metal alloys JOURNAL ARTICLE published 2010 in Physical Chemistry Chemical Physics |
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Structural changes in the water tetramer. A combined Monte Carlo and DFT study JOURNAL ARTICLE published 2010 in Physical Chemistry Chemical Physics |
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Zwitterionic i-motif structures are preserved in DNA negatively charged ions produced by electrospray mass spectrometry JOURNAL ARTICLE published 2010 in Physical Chemistry Chemical Physics |
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Pentaatomic planar tetracoordinate carbon molecules [XCAl3]q [(X,q) = (B,−2), (C,−1), (N,0)] with C–X multiple bonding JOURNAL ARTICLE published 2010 in Physical Chemistry Chemical Physics |
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Accuracy of the microsolvation–continuum approach in computing the pKa and the free energies of formation of phosphate species in aqueous solution JOURNAL ARTICLE published 2010 in Physical Chemistry Chemical Physics |
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Gas-phase isolation of diethyl guanosine 5′-monophosphate and its conformational assignment JOURNAL ARTICLE published 2010 in Physical Chemistry Chemical Physics |
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Bipolar redox behaviour, field-effect mobility and transistor switching of the low-molecular azo glass AZOPD JOURNAL ARTICLE published 2010 in Physical Chemistry Chemical Physics |
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Species with negative electron affinity and standard DFT methodsElectronic supplementary information (ESI) available: (i) Details of calculations (total energies, zero point corrections, etc.) and correlations obtained with different basis sets. (ii) Color graphics: structure, dipole, SOMO diagram and spin densities. (iii) xyz coordinates of all species. See http://www.rsc.org/suppdata/cp/b4/b403898c/ JOURNAL ARTICLE published 2004 in Physical Chemistry Chemical Physics |
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Structural properties of doped polyacetylene chains: a comparative theoretical investigation using Hartree–Fock, Møller–Plesset second-order perturbation theory, and density functional theory approaches JOURNAL ARTICLE published 2004 in Phys. Chem. Chem. Phys. |
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Entropy/enthalpy compensation: hydrophobic effect, micelles and protein complexes JOURNAL ARTICLE published 2004 in Physical Chemistry Chemical Physics |
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Carbon 1s photoelectron spectroscopy of six-membered cyclic hydrocarbons JOURNAL ARTICLE published 2004 in Phys. Chem. Chem. Phys. |
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Chemistry of metal sulfides in anoxic sediments JOURNAL ARTICLE published 2001 in Physical Chemistry Chemical Physics |
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A theoretical study of lithium intercalation into V6O13—a combined classical, quantum mechanical approach JOURNAL ARTICLE published 2001 in Physical Chemistry Chemical Physics |
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Modelling of Pd and Pt supported on the {111} and {011} surfaces of cubic-ZrO2 JOURNAL ARTICLE published 2001 in Physical Chemistry Chemical Physics |
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Electrostatic potential inside ionic solutions confined by dielectrics: a variational approach JOURNAL ARTICLE published 2001 in Physical Chemistry Chemical Physics |