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[1] F. Neese,et al. Calibration of modern density functional theory methods for the prediction of 57Fe Mössbauer isomer shifts: meta-GGA and double-hybrid functionals. , 2009, Inorganic chemistry.
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[6] Frank Neese,et al. Calculation of solvent shifts on electronic g-tensors with the conductor-like screening model (COSMO) and its self-consistent generalization to real solvents (direct COSMO-RS). , 2006, The journal of physical chemistry. A.
[7] Frank Neese,et al. Geometries of Third-Row Transition-Metal Complexes from Density-Functional Theory. , 2008, Journal of chemical theory and computation.
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[9] Frank Neese,et al. Efficient Structure Optimization with Second-Order Many-Body Perturbation Theory: The RIJCOSX-MP2 Method. , 2010, Journal of chemical theory and computation.
[10] F. Neese,et al. Analytic derivatives for perturbatively corrected "double hybrid" density functionals: theory, implementation, and applications. , 2007, The Journal of chemical physics.
[11] Frank Neese,et al. Calibration of scalar relativistic density functional theory for the calculation of sulfur K-edge X-ray absorption spectra. , 2010, Inorganic chemistry.
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[14] Dimitrios G Liakos,et al. Weak Molecular Interactions Studied with Parallel Implementations of the Local Pair Natural Orbital Coupled Pair and Coupled Cluster Methods. , 2011, Journal of chemical theory and computation.
[15] Frank Neese,et al. Time-dependent density functional calculations of ligand K-edge X-ray absorption spectra , 2008 .
[16] F. Neese,et al. Efficient and accurate local approximations to coupled-electron pair approaches: An attempt to revive the pair natural orbital method. , 2009, The Journal of chemical physics.
[17] Frank Neese,et al. Advanced aspects of ab initio theoretical optical spectroscopy of transition metal complexes: Multiplets, spin-orbit coupling and resonance Raman intensities , 2007 .
[18] Dimitrios G Liakos,et al. Efficient and accurate approximations to the local coupled cluster singles doubles method using a truncated pair natural orbital basis. , 2009, The Journal of chemical physics.
[19] F. Neese,et al. Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange , 2009 .
[20] Frank Neese,et al. Analysis and prediction of absorption band shapes, fluorescence band shapes, resonance Raman intensities, and excitation profiles using the time-dependent theory of electronic spectroscopy. , 2007, The Journal of chemical physics.
[21] Frank Neese,et al. Prediction and interpretation of the 57Fe isomer shift in Mössbauer spectra by density functional theory , 2002 .
[22] Frank Neese,et al. Assessment of Orbital-Optimized, Spin-Component Scaled Second-Order Many-Body Perturbation Theory for Thermochemistry and Kinetics. , 2009, Journal of chemical theory and computation.
[23] F. Neese,et al. A comparative study of single reference correlation methods of the coupled-pair type , 2008 .
[24] Frank Neese,et al. A Local Pair Natural Orbital Coupled Cluster Study of Rh Catalyzed Asymmetric Olefin Hydrogenation. , 2010, Journal of Chemical Theory and Computation.