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

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, 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

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

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

Pan, Jun, Song, Xuefeng, Zhang, Jun ORCID: 0000-0002-9831-6796, Shen, Hao ORCID: 0000-0001-5098-7948 and Xiong, Qihua ORCID: 0000-0002-2555-4363 (2011). Switchable Wettability in SnO2 Nanowires and SnO2@SnO2 Heterostructures. J. Phys. Chem. C, 115 (45). S. 22225 - 22232. WASHINGTON: AMER CHEMICAL SOC. ISSN 1932-7447

Zhang, Haichang, Ying, Shian, Tieke, Bernd, Zhang, Jun and Yang, Wenjun (2015). 1,6-Naphthodipyrrolidone-based donor acceptor polymers with low bandgap. Polymer, 60. S. 215 - 221. OXFORD: ELSEVIER SCI LTD. ISSN 1873-2291

Zhang, Haichang, Ying, Shian, Tieke, Bernd, Zhang, Jun and Yang, Wenjun (2015). 1,6-Naphthodipyrrolidone-based donor acceptor polymers with low bandgap. Polymer, 60. S. 215 - 221. OXFORD: ELSEVIER SCI LTD. ISSN 1873-2291

Zhang, Haichang, Zhang, Jun and Tieke, Bernd (2014). A comparative study of polymers containing naphthodifuranone and benzodifuranone units in the main chain. Polym. Chem., 5 (2). S. 646 - 653. CAMBRIDGE: ROYAL SOC CHEMISTRY. ISSN 1759-9962

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

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

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 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

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). 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

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

Thesis

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