de Souza, B., F. Neese and R. Izsak: On the theoretical prediction of fluorescence rates from first principles using the path integral approach. In: Journal of Chemical Physics 148, 3, 034104-1-034104-11, Seq. No.: 034104 (2018).
doi: 10.1063/1.5010895
Pinski, P. and F. Neese: Communication: Exact analytical derivatives for the domain-based local pair natural orbital MP2 method (DLPNO-MP2). In: Journal of Chemical Physics 148, 3, 031101-1-031101-5, Seq. No.: 031101 (2018).
doi: 10.1063/1.5011204
Gottschalk, H. C., A. Poblotzki, M. Suhm, M. Al-Mogren, J. Antony, A. A. Auer, L. Baptista, D. M. Benoit, G. Bistoni, F. Bohle, R. Dahmani, D. Firaha, S. Grimme, A. Hansen, M. E. Harding, M. Hochlaf, C. Holzer, G. Jansen, W. Klopper, W. Kopp, L. Kröger, K. Leonhard, H. Mouhib, F. Neese, M. N. Pereira, I. Ulusoy, A. Wuttke and R. Mata: The furan microsolvation blind challenge for quantum chemical methods: First steps. In: Journal of Chemical Physics 148, 1, 014301-1-014301-13, Seq. No.: 014301 (2018).
doi: 10.1063/1.5009011
Guo, Y., C. Riplinger, U. Becker, D. Liakos, Y. Minenkov, L. Cavallo and F. Neese: Communication: An improved linear scaling perturbative triples correction for the domain based local pair-natural orbital based singles and doubles coupled cluster method [DLPNO-CCSD(T)]. In: Journal of Chemical Physics 148, 1, 011101-1-011101-5, Seq. No.: 011101 (2018).
doi: 10.1063/1.5011798
Dutta, A., M. Nooijen, F. Neese and R. Izsak: Exploring the Accuracy of a Low Scaling Similarity Transformed Equation of Motion Method for Vertical Excitation Energies. In: Journal of Chemical Theory and Computation 14, 1, 72-91 (2018).
doi: 10.1021/acs.jctc.7b00802
Dutta, A. K., M. Nooijen, F. Neese and R. Izsak: Exploring the Accuracy of a Low Scaling Similarity Transformed Equation of Motion Method for Vertical Excitation Energies.. In: Journal of Chemical Theory and Computation 14, 1, 72-91 (2018).
doi: 10.1021/acs.jctc.7b00802
Brabec, J., J. Lang, M. Saitow, J. Pittner, F. Neese and O. Demel: Domain-Based Local Pair Natural Orbital Version of Mukherjee's State-Specific Coupled Cluster Method. In: Journal of Chemical Theory and Computation 14, 3, 1370-1382 (2018).
doi: 10.1021/acs.jctc.7b01184
Maganas, D., S. DeBeer and F. Neese: Pair Natural Orbital Restricted Open-Shell Configuration Interaction (PNO-ROCIS) Approach for Calculating X-ray Absorption Spectra of Large Chemical Systems. In: Journal of Physical Chemistry A 122, 5, 1215-1227 (2018).
doi: 10.1021/acs.jpca.7b10880
Römelt, C., S. Ye, E. Bill, T. Weyhermüller, M. van Gastel and F. Neese: Electronic Structure and Spin Multiplicity of Iron Tetraphenylporphyrins in Their Reduced States as Determined by a Combination of Resonance Raman Spectroscopy and Quantum Chemistry. In: Inorganic Chemistry 57, 4, 2141-2148 (2018).
doi: http://dx.doi.org/10.1021/acs.inorgchem.7b03018
Scheibe, B., C. Pietzonka, O. Mustonen, M. Karppinen, A. J. Karttunen, M. Atanasov, F. Neese, M. Conrad and F. Kraus: The [U2F12]2- Anion of Sr[U2F12 ]. In: Angewandte Chemie-International Edition 57, 11, 2914-2918 (2018).
doi: 10.1002/anie.201800743
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