Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules I. Reference Data at the CCSD(T) Complete Basis Set Limit.Report on the sixth blind test of organic crystal structure prediction methods.Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules III: A Benchmark of GW Methods.Electronic structure of copper phthalocyanine: a comparative density functional theory study.Size Effects in the Interface Level Alignment of Dye-Sensitized TiO2 Clusters.Accurate Valence Ionization Energies from Kohn-Sham Eigenvalues with the Help of Potential Adjustors.Correction to Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules IV: Electron-Propagator Methods.GAtor: A First-Principles Genetic Algorithm for Molecular Crystal Structure Prediction.Effect of packing motifs on the energy ranking and electronic properties of putative crystal structures of tricyano-1,4-dithiino[c]-isothiazole.Accurate description of the electronic structure of organic semiconductors by GW methods.Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules II: Non-Empirically Tuned Long-Range Corrected Hybrid Functionals.Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules IV: Electron-Propagator Methods.Dispersion Interactions with Density-Functional Theory: Benchmarking Semiempirical and Interatomic Pairwise Corrected Density Functionals.Describing Both Dispersion Interactions and Electronic Structure Using Density Functional Theory: The Case of Metal-Phthalocyanine Dimers.Crystal structure evaluation: calculating relative stabilities and other criteria: general discussionBenchmark ofGWmethods for azabenzenesEvolutionary niching in the GAtor genetic algorithm for molecular crystal structure predictionElectronic structure of CoPc adsorbed on Ag(100): Evidence for molecule-substrate interaction mediated by Co 3dorbitalsAssessment of the performance of tuned range-separated hybrid density functionals in predicting accurate quasiparticle spectraSpin injection across the Fe/GaAs interface: Role of interfacial orderingStructure selection based on high vertical electron affinity for TiO2 clustersStacking and registry effects in layered materials: the case of hexagonal boron nitrideTheoretical design of a shallow donor in diamond by lithium-nitrogen codopingOn the possibility of singlet fission in crystalline quaterryleneGenarris: Random generation of molecular crystal structures and fast screening with a Harris approximation
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