Universität zu Köln

Journal Article

Herrmann, Nils and Hanrath, Michael (2020). Generation of spin-adapted and spin-complete substitution operators for (high spin) open-shell coupled cluster of arbitrary order. J. Chem. Phys., 153 (16). MELVILLE: AMER INST PHYSICS. ISSN 1089-7690

Huang, Ping, Schonenberger, Thomas, Cantoni, Marco, Heinen, Lukas ORCID: 0000-0001-6638-7031, Magrez, Arnaud ORCID: 0000-0001-5933-7036, Rosch, Achim ORCID: 0000-0002-6586-5721, Carbone, Fabrizio and Ronnow, Henrik M. (2020). Melting of a skyrmion lattice to a skyrmion liquid via a hexatic phase. Nat. Nanotechnol., 15 (9). S. 761 - 779. LONDON: NATURE PUBLISHING GROUP. ISSN 1748-3395

Sadhu, Biswajit, Dolg, Michael ORCID: 0000-0002-0538-0837 and Kulkarni, Mukund S. (2020). Periodic trends and complexation chemistry of tetravalent actinide ions with a potential actinide decorporation agent 5-LIO(Me-3,2-HOPO): A relativistic density functional theory exploration. J. Comput. Chem., 41 (15). S. 1427 - 1436. HOBOKEN: WILEY. ISSN 1096-987X

Herrmann, Nils ORCID: 0000-0002-6468-9180 and Hanrath, Michael (2019). Automatic routing of Goldstone diagrams using genetic algorithms. Theor. Chem. Acc., 138 (10). NEW YORK: SPRINGER. ISSN 1432-2234

Sadhu, Biswajit and Dolg, Michael ORCID: 0000-0002-0538-0837 (2019). Enhancing Actinide(III) over Lanthanide(III) Selectivity through Hard-by-Soft Donor Substitution: Exploitation and Implication of Near-Degeneracy-Driven Covalency. Inorg. Chem., 58 (15). S. 9738 - 9749. WASHINGTON: AMER CHEMICAL SOC. ISSN 1520-510X

Held, Joseph, Hanrath, Michael and Dolg, Michael ORCID: 0000-0002-0538-0837 (2018). An Efficient Hartree-Fock Implementation Based on the Contraction of Integrals in the Primitive Basis. J. Chem. Theory Comput., 14 (12). S. 6197 - 6211. WASHINGTON: AMER CHEMICAL SOC. ISSN 1549-9626

Wu, Liangliang ORCID: 0000-0002-5434-0786, Cao, Xiaoyan ORCID: 0000-0002-3438-575X, Chen, Xuebo, Fang, Weihai and Dolg, Michael ORCID: 0000-0002-0538-0837 (2018). Visible-Light Photocatalysis of C(sp(3))-H Fluorination by the Uranyl Ion: Mechanistic Insights. Angew. Chem.-Int. Edit., 57 (36). S. 11812 - 11817. WEINHEIM: WILEY-V C H VERLAG GMBH. ISSN 1521-3773

Xie, Xiao-Ying, Xiao, Pin, Cao, Xiaoyan ORCID: 0000-0002-3438-575X, Fang, Wei-Hai ORCID: 0000-0002-1668-465X, Cui, Ganglong and Dolg, Michael ORCID: 0000-0002-0538-0837 (2018). The Origin of the Photoluminescence Enhancement of Gold-Doped Silver Nanoclusters: The Importance of Relativistic Effects and Heteronuclear Gold-Silver Bonds. Angew. Chem.-Int. Edit., 57 (31). S. 9965 - 9970. WEINHEIM: WILEY-V C H VERLAG GMBH. ISSN 1521-3773

Hanrath, Michael (2018). A simple and operational test for external connectivity of tensors in many-body methods. Theor. Chem. Acc., 137 (6). NEW YORK: SPRINGER. ISSN 1432-2234

Anwander, Reiner, Dolg, Michael ORCID: 0000-0002-0538-0837 and Edelmann, Frank T. ORCID: 0000-0001-5209-0018 (2017). The difficult search for organocerium(IV) compounds. Chem. Soc. Rev., 46 (22). S. 6697 - 6710. CAMBRIDGE: ROYAL SOC CHEMISTRY. ISSN 1460-4744

Cao, Xiaoyan ORCID: 0000-0002-3438-575X, Heinz, Norah, Zhang, Jun and Dolg, Michael ORCID: 0000-0002-0538-0837 (2017). The first water coordination sphere of lanthanide(III) motexafins (Ln-Motex(2+), Ln = La, Gd, Lu) and its effects on structures, reduction potentials and UV-vis absorption spectra. Theoretical studies. Phys. Chem. Chem. Phys., 19 (30). S. 20160 - 20172. CAMBRIDGE: ROYAL SOC CHEMISTRY. ISSN 1463-9084

Zhang, Qiangqiang, Wu, Liangliang ORCID: 0000-0002-5434-0786, Cao, Xiaoyan ORCID: 0000-0002-3438-575X, Chen, Xuebo, Fang, Weihai and Dolg, Michael ORCID: 0000-0002-0538-0837 (2017). Energy Resonance Crossing Controls the Photoluminescence of Europium Antenna Probes. Angew. Chem.-Int. Edit., 56 (27). S. 7986 - 7991. WEINHEIM: WILEY-V C H VERLAG GMBH. ISSN 1521-3773

Herrmann, Nils ORCID: 0000-0002-6468-9180, Heinz, Norah, Dolg, Michael ORCID: 0000-0002-0538-0837 and Cao, Xiaoyan ORCID: 0000-0002-3438-575X (2016). Quantum chemical study of the autoxidation of ascorbate. J. Comput. Chem., 37 (20). S. 1914 - 1924. HOBOKEN: WILEY. ISSN 1096-987X

Moossen, Oliver and Dolg, Michael ORCID: 0000-0002-0538-0837 (2016). Assigning the Cerium Oxidation State for CH2CeF2 and OCeF2 Based on Multireference Wave Function Analysis. J. Phys. Chem. A, 120 (22). S. 3966 - 3975. WASHINGTON: AMER CHEMICAL SOC. ISSN 1089-5639

Dolg, Michael ORCID: 0000-0002-0538-0837, Cao, Xiaoyan, Zhang, Jun, Heinz, Norah and Weissmann, Daniel (2016). Quantum chemical modelling of the separation of Am(III) from Eu(III) by liquid-liquid extraction with Cyanex 272 and 301. Abstr. Pap. Am. Chem. Soc., 251. WASHINGTON: AMER CHEMICAL SOC. ISSN 0065-7727

Zhang, Jun and Dolg, Michael ORCID: 0000-0002-0538-0837 (2016). Global optimization of clusters of rigid molecules using the artificial bee colony algorithm. Phys. Chem. Chem. Phys., 18 (4). S. 3003 - 3011. CAMBRIDGE: ROYAL SOC CHEMISTRY. ISSN 1463-9084

Moossen, Oliver and Dolg, Michael ORCID: 0000-0002-0538-0837 (2015). Multi-reference character and Ce 4f orbital contributions in terminal multiple Ce-Z bonds of Cp(2)CeZ (Z = CH2, CH-, NH, O, F+) complexes. Comput. Theor. Chem., 1073. S. 34 - 45. AMSTERDAM: ELSEVIER SCIENCE BV. ISSN 1872-7999

Wang, Hongjuan, Cao, Xiaoyan ORCID: 0000-0002-3438-575X, Chen, Xuebo, Fang, Weihai and Dolg, Michael ORCID: 0000-0002-0538-0837 (2015). Regulatory Mechanism of the Enantioselective Intramolecular Enone [2+2] Photocycloaddition Reaction Mediated by a Chiral Lewis Acid Catalyst Containing Heavy Atoms. Angew. Chem.-Int. Edit., 54 (48). S. 14295 - 14299. WEINHEIM: WILEY-V C H VERLAG GMBH. ISSN 1521-3773

Dolg, Michael ORCID: 0000-0002-0538-0837 and Moossen, Oliver (2015). Cerium oxidation state and covalent 4f-orbital contributions in the ground state of bis(eta(8)-pentalene)cerium. J. Organomet. Chem., 794. S. 17 - 23. LAUSANNE: ELSEVIER SCIENCE SA. ISSN 1872-8561

Zhang, Jun and Dolg, Michael ORCID: 0000-0002-0538-0837 (2015). Third-Order Incremental Dual-Basis Set Zero-Buffer Approach for Large High-Spin Open-Shell Systems. J. Chem. Theory Comput., 11 (3). S. 962 - 969. WASHINGTON: AMER CHEMICAL SOC. ISSN 1549-9626

Zhang, Jun and Dolg, Michael ORCID: 0000-0002-0538-0837 (2015). Labile Capping Bonds in Lanthanide(III) Complexes: Shorter and Weaker. J. Phys. Chem. A, 119 (4). S. 774 - 781. WASHINGTON: AMER CHEMICAL SOC. ISSN 1089-5639

Zhang, Jun and Dolg, Michael ORCID: 0000-0002-0538-0837 (2015). ABCluster: the artificial bee colony algorithm for cluster global optimization. Phys. Chem. Chem. Phys., 17 (37). S. 24173 - 24182. CAMBRIDGE: ROYAL SOC CHEMISTRY. ISSN 1463-9084

Cao, Xiaoyan ORCID: 0000-0002-3438-575X, Zhang, Jun, Weissmann, Daniel, Dolg, Michael ORCID: 0000-0002-0538-0837 and Chen, Xuebo (2015). Accurate quantum chemical modelling of the separation of Eu3+ from Am3+/Cm3+ by liquid-liquid extraction with Cyanex272. Phys. Chem. Chem. Phys., 17 (32). S. 20605 - 20617. CAMBRIDGE: ROYAL SOC CHEMISTRY. ISSN 1463-9084

Heinz, Norah, Zhang, Jun and Dolg, Michael ORCID: 0000-0002-0538-0837 (2014). Actinoid(III) Hydration-First Principle Gibbs Energies of Hydration Using High Level Correlation Methods. J. Chem. Theory Comput., 10 (12). S. 5593 - 5599. WASHINGTON: AMER CHEMICAL SOC. ISSN 1549-9626

Hangele, Tim and Dolg, Michael ORCID: 0000-0002-0538-0837 (2014). Coupled-cluster and DFT studies of the Copernicium dimer including QED effects. Chem. Phys. Lett., 616. S. 222 - 226. AMSTERDAM: ELSEVIER SCIENCE BV. ISSN 1873-4448

Zhang, Jun and Dolg, Michael ORCID: 0000-0002-0538-0837 (2014). Dispersion Interaction Stabilizes Sterically Hindered Double Fullerenes. Chem.-Eur. J., 20 (43). S. 13909 - 13913. WEINHEIM: WILEY-V C H VERLAG GMBH. ISSN 1521-3765

Zhang, Jun, Heinz, Norah and Dolg, Michael ORCID: 0000-0002-0538-0837 (2014). Understanding Lanthanoid(III) Hydration Structure and Kinetics by Insights from Energies and Wave functions. Inorg. Chem., 53 (14). S. 7700 - 7709. WASHINGTON: AMER CHEMICAL SOC. ISSN 1520-510X

Dolg, Michael ORCID: 0000-0002-0538-0837, Cao, Xiaoyan ORCID: 0000-0002-3438-575X and Ciupka, Jan (2014). Misleading evidence for covalent bonding from (EuX)-X-III and (AmX)-X-III density functional theory bond lengths. J. Electron Spectrosc. Relat. Phenom., 194. S. 8 - 14. AMSTERDAM: ELSEVIER SCIENCE BV. ISSN 1873-2526

Weigand, Anna, Cao, Xiaoyan ORCID: 0000-0002-3438-575X, Hangele, Tim and Dolg, Michael ORCID: 0000-0002-0538-0837 (2014). Relativistic Small-Core Pseudopotentials for Actinium, Thorium, and Protactinium. J. Phys. Chem. A, 118 (13). S. 2519 - 2531. WASHINGTON: AMER CHEMICAL SOC. ISSN 1520-5215

Moossen, Oliver and Dolg, Michael ORCID: 0000-0002-0538-0837 (2014). Two interpretations of the cerocene electronic ground state. Chem. Phys. Lett., 594. S. 47 - 51. AMSTERDAM: ELSEVIER. ISSN 1873-4448

Zhang, Jun and Dolg, Michael ORCID: 0000-0002-0538-0837 (2014). Approaching the complete basis set limit of CCSD(T) for large systems by the third-order incremental dual-basis set zero-buffer F12 method. J. Chem. Phys., 140 (4). MELVILLE: AMER INST PHYSICS. ISSN 1089-7690

Thesis Abstract

Herrmann, Nils ORCID: 0000-0002-6468-9180 (2022). A Rigorously Spin-Adapted and Spin-Complete Coupled Cluster Method for Arbitrary High-Spin Open-Shell States. Thesis Abstract, Universität zu Köln.

Segieth, Sarah (2019). Development and Implementation of a Frozen-Orbital Environment within the Incremental SCheme. Thesis Abstract, Universität zu Köln.

Heinz, Norah (2019). Lanthanoid(III) and Actinoid(III) Motexafins in Photodynamic Therapy — a Computational Study on the Electronic Properties of Motexafin Gadolinium. Thesis Abstract, Universität zu Köln.

Weißmann, Daniel (2016). Benchmarkrechnungen an 5f-in-core-Pseudopotentialen dreiwertiger Actinoide und quantenchemische Untersuchungen zur Komplexierung von Eu(III), Am(III) und Cm(III) mittels Cyanex 301. Thesis Abstract, Universität zu Köln.

Hangele, Tim (2013). Relativistic Energy-consistent Pseudopotentials for Superheavy Elements Including Quantum Electrodynamic Effects. Thesis Abstract, Universität zu Köln.

Ciupka, Jan (2013). Localization Scheme for Relativistic Spinors and Optimized Electron Repulsion Integral Evaluation and Transformation. Thesis Abstract, Universität zu Köln.

Hülsen, Michael (2012). Optimization of Integral Transformations and Quantum Chemical Calculations on Organometallic Templates. Thesis Abstract, Universität zu Köln.