Universität zu Köln

Journal Article

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

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

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

Li, Jilai ORCID: 0000-0002-3363-9164, Zhou, Shaodong ORCID: 0000-0003-3048-4678, Zhang, Jun, Schlangen, Maria ORCID: 0000-0002-8783-6788, Usharani, Dandamudi, Shaik, Sason and Schwarz, Helmut ORCID: 0000-0002-3369-7997 (2016). Mechanistic Variants in Gas-Phase Metal-Oxide Mediated Activation of Methane at Ambient Conditions. J. Am. Chem. Soc., 138 (35). S. 11368 - 11378. WASHINGTON: AMER CHEMICAL SOC. ISSN 1520-5126

Li, Jilai ORCID: 0000-0002-3363-9164, Zhou, Shaodong ORCID: 0000-0003-3048-4678, Zhang, Jun, Schlangen, Maria ORCID: 0000-0002-8783-6788, Weiske, Thomas ORCID: 0000-0003-4756-2548, Usharani, Dandamudi, Shaik, Sason and Schwarz, Helmut ORCID: 0000-0002-3369-7997 (2016). Electronic Origins of the Variable Efficiency of Room-Temperature Methane Activation by Homo- and Heteronuclear Cluster Oxide Cations [XYO2](+) (X, Y = Al, Si, Mg): Competition between Proton-Coupled Electron Transfer and Hydrogen-Atom Transfer. J. Am. Chem. Soc., 138 (25). S. 7973 - 7982. WASHINGTON: AMER CHEMICAL SOC. ISSN 1520-5126

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

Thesis

Zhang, Jun (2015). Incremental Scheme: A General Approach For Electron Correlation Computations of Large Molecules. PhD thesis, Universität zu Köln.