Universität zu Köln

Journal Article

Cao, Xiaoyan ORCID: 0000-0002-3438-575X, Wu, Liangliang, Zhang, Jun and Dolg, Michael ORCID: 0000-0002-0538-0837 (2020). Density Functional Studies of Coenzyme NADPH and Its Oxidized Form NADP(+): Structures, UV-Vis Spectra, and the Oxidation Mechanism of NADPH. J. Comput. Chem., 41 (4). S. 305 - 317. HOBOKEN: WILEY. ISSN 1096-987X

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

Li, Xiaojun, Cao, Xiaoyan ORCID: 0000-0002-3438-575X, Heinz, Norah and Dolg, Michael ORCID: 0000-0002-0538-0837 (2020). Structures, electronic properties, hydration and UV-vis absorption spectra of actinide motexafins [An-Motex](2+) (An = Ac, Cm, Lr) and [UO2-Motex](1+): insights from DFT calculations. Mol. Phys., 118 (21-22). ABINGDON: TAYLOR & FRANCIS LTD. ISSN 1362-3028

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

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

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

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

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

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

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

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

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

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

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). 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

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

Heinz, Norah, Dolg, Michael ORCID: 0000-0002-0538-0837 and Berkessel, Albrecht ORCID: 0000-0003-0470-7428 (2015). A Theoretical Study of Imine Hydrocyanation Catalyzed by Halogen-Bonding. J. Comput. Chem., 36 (24). S. 1812 - 1818. HOBOKEN: WILEY. ISSN 1096-987X

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). 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

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

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

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

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, 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

Cui, Ganglong ORCID: 0000-0002-9752-1659, Cao, Xiao-Yan, Fang, Wei-Hai, Dolg, Michael ORCID: 0000-0002-0538-0837 and Thiel, Walter ORCID: 0000-0001-6780-0350 (2013). Photoinduced Gold(I)-Gold(I) Chemical Bonding in Dicyanoaurate Oligomers. Angew. Chem.-Int. Edit., 52 (39). S. 10281 - 10286. WEINHEIM: WILEY-V C H VERLAG GMBH. ISSN 1521-3773

Walczak, Katarzyna, Friedrich, Joachim and Dolg, Michael ORCID: 0000-0002-0538-0837 (2011). On basis set superposition error corrected stabilization energies for large n-body clusters. J. Chem. Phys., 135 (13). MELVILLE: AMER INST PHYSICS. ISSN 1089-7690

Dolg, Michael ORCID: 0000-0002-0538-0837 (2011). Segmented Contracted Douglas-Kroll-Hess Adapted Basis Sets for Lanthanides. J. Chem. Theory Comput., 7 (10). S. 3131 - 3143. WASHINGTON: AMER CHEMICAL SOC. ISSN 1549-9626

Huelsen, Michael, Norman, Patrick ORCID: 0000-0002-1191-4954 and Dolg, Michael ORCID: 0000-0002-0538-0837 (2011). Theoretical investigation of thermally and photochemically induced haptotropic rearrangements of chromium ligands on naphthalene systems. J. Organomet. Chem., 696 (24). S. 3861 - 3867. LAUSANNE: ELSEVIER SCIENCE SA. ISSN 0022-328X

Cao, Xiaoyan ORCID: 0000-0002-3438-575X, Heidelberg, Daniel, Ciupka, Jan and Dolg, Michael ORCID: 0000-0002-0538-0837 (2010). First-Principles Study of the Separation of Am-III/Cm-III from Eu-III with Cyanex301. Inorg. Chem., 49 (22). S. 10307 - 10316. WASHINGTON: AMER CHEMICAL SOC. ISSN 1520-510X

Walczak, Katarzyna, Friedrich, Joachim and Dolg, Michael ORCID: 0000-0002-0538-0837 (2010). Fully automated incremental evaluation of MP2 and CCSD(T) core, core-valence and valence correlation energies. Chem. Phys., 376 (1-3). S. 36 - 46. AMSTERDAM: ELSEVIER SCIENCE BV. ISSN 0301-0104