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Research Topics and Applications

• Method Developments in Quantum Chemistry
• Density Functional Theory
• hybrid functional including second-order correlation [131]
• Van der Waals correction (DFT-D) [102]
• combination of DFT with the MRCI method (DFT/MRCI) [49]
• combination of DFT with the SCI method [22]
• (Improved) Perturbation Theory
• spin-component scaled (SCS)-CIS(D) [105]
• spin-component scaled (SCS)-MP3 [92]
• spin-component scaled (SCS)-MP2 [86]
• higher orders in MR-PT (MR-MP3 and MR-MP4(SD)) [61]
• simplified multi-reference PT for large molecules (MR-MP2) [54]

• General Methodological Investigations, Thermochemistry and Kinetics
• diffusion Monte-Carlo (DMC) for electronic structure calculations [114,127]
• applicability of SCS-MP methods for transition metal reactions [106]
• SCS-MP2 for [4+2]cycloadditions, [3,3]sigmatropic rearrangements and electrocyclizations [113,132]
• heat of formations with SCS-MP2 in comparison to DFT [119]
• geometries and vibrational frequencies with SCS-MP2 [101]
• isomerization of DNA bases with DFT, (SCS)-MP2 and QCISD(T) [93]
• racemization of helicens [19,26]

• Weakly bound Complexes and van der Waals interactions
• DFT-D study of azulene dimer [125], pyridine dimer [121], aromatic tweezer and clip complexes [126]
• competition of intra- and inter-molecular vdW effects [130]
• complex lattices of n-alkyl fatty acid amides [118]
• inter-ring pi-pi electron correlations in cyclophanes [100]
• structures and energies of CH...FC hydrogen bonds [99]

• Calculation of Optical Rotation (OR) and electronic Circular Dichrosim (CD)
• methodological study of CD for typical chromopores [83]
• CD of cyclophanes [7,14,32,34,36,43,47,109], oxiranes [8], camphor derivatives [30], helicenes [36,41,55], diverse organic compounds [81,50,51,108,123], supramolecular structures [67,70,117,122] and Rydberg states [46]
• assignment of absolute configuration for organic molecules by OR calculations [72,75]
• very efficient TDDFT calculations of OR using the RI integral approximation [74]
• TDDFT calculations of OR, method [64]

• Electronic Spectroscopy
• general introduction into theoretical electronic spectroscopy [103]
• methodological study for excitation energies of typical chromopores with MR-MP2, TDDFT and CC2 [73]
• time-dependent(TD)-DFT for the vibronic structure of UV spectra [96,107,120]
• TDDFT problems for large pi systems [82,89]
• general studies of TICT states [35,37,48] and large pi systems (dyes) [3,6,53,60,62,69,79]
• MRCI for UV spectra of PAH [9], radical cations [18] and solvent shifts [17]

• Applications in Transition Metal Chemistry
• mechanisms of radical reactions involving titanium complexes [90,98,128]
• structures of zirconocenes [87,110,112,124]
• acetylene-Ni(PR3)2 complexes [129]
• catechol oxidase models [115]
• ferromagnetic coupling in a trinuclear copper(II) complex [104]
• molybdenum complexes with cycloheptatrienyl ligands [85,95]
• ferrocenes [29,88,94]

• Other Topics
• continous chirality measure for wave functions [39,42]
• bond energy partitioning based on AIM descriptors [21,27]
• theoretical photophysics and photochemistry [1,2,11,13,24,25,33,58,63,78]