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The Journal of Physical Chemistry. A|June 26, 2009
Accurate relativistic small-core pseudopotentials for actinides. energy adjustment for uranium and first applications to uranium hydrideMichael Dolg, Xiaoyan CaoThe Journal of Physical Chemistry Letters|August 4, 2025
Structures and Relative Stabilities of An(IV)-DOTA Complexes from First-Principles and Ab Initio CalculationsXiaoyan Cao, Simon Lekat, Michael DolgThe Journal of Physical Chemistry. A|March 18, 2014
Relativistic small-core pseudopotentials for actinium, thorium, and protactiniumAnna Weigand, Xiaoyan Cao, Tim Hangele, et al.Journal of Computational Chemistry|November 13, 2019
Density Functional Studies of Coenzyme NADPH and Its Oxidized Form NADP+ : Structures, UV-Vis Spectra, and the Oxidation Mechanism of NADPHXiaoyan Cao, Liangliang Wu, Jun Zhang, et al.Journal of Computational Chemistry|June 19, 2016
Quantum chemical study of the autoxidation of ascorbateNils Herrmann, Norah Heinz, Michael Dolg, et al.Inorganic Chemistry|October 19, 2010
First-principles study of the separation of Am(III)/Cm(III) from Eu(III) with Cyanex301Xiaoyan Cao, Daniel Heidelberg, Jan Ciupka, et al.Physical Chemistry Chemical Physics : PCCP|July 21, 2017
The first water coordination sphere of lanthanide(iii) motexafins (Ln-Motex2+, Ln = La, Gd, Lu) and its effects on structures, reduction potentials and UV-vis absorption spectra. Theoretical studiesXiaoyan Cao, Norah Heinz, Jun Zhang, et al.Physical Chemistry Chemical Physics : PCCP|September 8, 2010
Computational study of lanthanide(III) hydrationJan Ciupka, Xiaoyan Cao-Dolg, Jonas Wiebke, et al.Angewandte Chemie (International Ed. in English)|July 10, 2018
Visible-Light Photocatalysis of C(sp3 )-H Fluorination by the Uranyl Ion: Mechanistic InsightsLiangliang Wu, Xiaoyan Cao, Xuebo Chen, et al.Physical Chemistry Chemical Physics : PCCP|July 24, 2015
Accurate quantum chemical modelling of the separation of Eu(3+) from Am(3+)/Cm(3+) by liquid-liquid extraction with Cyanex272Xiaoyan Cao, Jun Zhang, Daniel Weissmann, et al.Pageof 20