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| - wetenschappelijk artikel (nl)
- article scientifique publié en 2008 (fr)
- наукова стаття, опублікована в січні 2008 (uk)
- im Januar 2008 veröffentlichter wissenschaftlicher Artikel (de)
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| - The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06 functionals and 12 other functiona (en)
- The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06 functionals and 12 other functiona (nl)
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| - The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06 functionals and 12 other functiona (en)
- The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06 functionals and 12 other functiona (nl)
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| - The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06 functionals and 12 other functiona (en)
- The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06 functionals and 12 other functiona (nl)
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| title
| - The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06 functionals and 12 other functiona (en)
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| DOI
| - 10.1007/S00214-007-0401-8
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of | - Construction of a generalized gradient approximation by restoring the density-gradient expansion and enforcing a tight Lieb–Oxford bound
- Tests of the RPBE, revPBE, tau-HCTHhyb, omegaB97X-D, and MOHLYP density functional approximations and 29 others against representative databases for diverse bond energies and barrier heights in catalysis.
- A combined spectroscopic and theoretical study of propofol·(H2O)3.
- High-performance light-emitting diodes based on carbene-metal-amides.
- Halogen atom effect on the photophysical properties of substituted aza-BODIPY derivatives.
- Proton-transfer in hydrogenated guanine-cytosine trimer neutral species, cations, and anions embedded in B-form DNA.
- Electronic excitation and structural relaxation of the adenine dinucleotide in gas phase and solution
- Critical appraisal of excited state nonadiabatic dynamics simulations of 9H-adenine.
- A qualitative failure of B3LYP for textbook organic reactions
- Structure and stability of clusters of β-alanine in the gas phase: importance of the nature of intermolecular interactions.
- Absolute stereochemistry of a 4 a-hydroxyriboflavin analogue of the key intermediate of the FAD-monooxygenase cycle.
- Predicting new Ugi-smiles couplings: a combined experimental and theoretical study
- Synthesis, spectroscopy, and computational analysis of photoluminescent bis(aminophenyl)-substituted thiophene derivatives
- Validation study of the ability of density functionals to predict the planar-to-three-dimensional structural transition in anionic gold clusters
- Synthesis and EPR/UV/Vis-NIR Spectroelectrochemical Investigation of a Persistent Phosphanyl Radical Dication
- Ab initio path-integral calculations of kinetic and equilibrium isotope effects on base-catalyzed RNA transphosphorylation models
- Homodimers of cytosine and 1-methylcytosine. A DFT study of geometry, relative stability and H-NMR shifts in gas-phase and selected solvents
- Antiproliferative activity of (η(6)-arene)ruthenacarborane sandwich complexes against HCT116 and MCF7 cell lines
- Thioflavin-based molecular probes for application in Alzheimer's disease: from in silico to in vitro models
- An isomeric reaction benchmark set to test if the performance of state-of-the-art density functionals can be regarded as independent of the external potential
- The charge mobilities in fused ring Oligothiophenes and their derivatives: influence of molecular structures.
- Synthesis and EPR/UV/Vis-NIR Spectroelectrochemical Investigation of a Persistent Phosphanyl Radical Dication
- Full insights into the roles of pH on hydroxylation of aromatic acids/bases and toxicity evaluation
- Experimental and theoretical studies on fluvastatin primary photoproduct formation
- Taurine as a water structure breaker and protein stabilizer.
- Color Fine-Tuning of Optical Materials Through Rational Design.
- Substituted triphenylamines as building blocks for star shaped organic electronic materials
- Synthesis, Structural Characterization, and Chiroptical Studies of Bidentate Salen-Type Lanthanide (III) Complexes.
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