-
Yizhen Wang, Yajing Li, Jun Chen, Igor Ying Zhang*,
Xin Xu*
, Doubly Hybrid Functionals Close to Chemical Accuracy for Both Finite and Extended Systems: Implementation and Test of XYG3 and XYGJ-OS,
JACS Au
, 2021, 1, 543-549.
-
Zheng Chen, Zhangyun Liu, and
Xin Xu*
, Coverage-Dependent Microkinetics in Heterogeneous Catalysis Powered by the Maximum Rate Analysis,
ACS Catal
. 2021, 11, 9333−9344
-
Jingwei Weng, Maohua Yang, Wenning Wang*,
Xin Xu*
, Zhongqun Tian, Revealing Thermodynamics and Kinetics of Lipid Self-Assembly by Markov State Model Analysis,
J. Am. Chem. Soc
., 2020, 142(51), 21344-21352.
-
Zhangyun Liu, Zheng Chen, Jinyang Xi,
Xin Xu*
, An Accurate Single-Descriptor for Ion-π Interactions,
Natl. Sci. Rev.
, 2020, 7(6) 1036-1045.
-
Sai Duan, Igor Ying Zhang, Zhen Xie,
Xin Xu*
, Identification of Water Hexamer on Cu(111) Surfaces,
J. Am. Chem. Soc
., 2020, 142(15), 6902-6906.
-
Neil Qiang Su,
Xin Xu*
, Insights into Direct Methods for Predictions of Ionization Potential and Electron Affinity in Density Functional Theory,
J. Phys. Chem. Lett
. 2019, 10, 2692−2699
-
Neil Qiang Su, Zhenyu Zhu,
Xin Xu*
, Doubly Hybrid Density Functionals That Correctly Describe Both Density and Energy for Atoms,
Proc. Natl. Acad. Sci. U.S.A
., 2018, 115(10), 2287-2292
-
Neil Qiang Su,
Xin Xu*
, ‘Development of New DFT Functionals’,
Annu. Rev. Phys. Chem
., 2017, 68, 155-182.
-
Igor Ying Zhang,
Xin Xu
, A New-Generation Density Functional Towards Chemical Accuracy for Chemistry of Main Group Elements,
SpringerBriefs in Molecular Science
, Springer Heidelberg, 2014, ISBN 978-3-642-40420-7
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Wenping Guo, Anan Wu, Igor Ying Zhang, and
Xin Xu*
, XO: An Extended ONIOM Method for Accurate and Efficient Modeling of Large Systems,
J. Comput. Chem
.,2012, 33, 2142(Cover Paper)
-
Igor Ying Zhang,
Xin Xu*
, Yousung Jung*, and William A. Goddard III*, A Fast Doubly Hybrid Density Functional Method Close to Chemical Accuracy: XYGJ-OS, Proc.
Natl. Acad. Sci. USA
, 2011, 108, 19896–19900
-
Igor Ying Zhang, Jianming Wu,
Xin Xu*
, Extending the Reliability and Applicability of B3LYP,
Chem. Comm.
46(2010) 3057 (Feature Article)
-
Ying Zhang, Xin Xu*, William A. Goddard III*, Doubly Hybrid Density Functional for Accurate Descriptions of Nonbond Interactions, Thermochemistry, and Thermochemical Kinetics,
Proc. Nat. Acad. Sci. USA,
2009, 106, 4963-4968
-
Gang Fu,
Xin Xu*
, Xin Lu, Huilin Wan*, Mechanisms of Methane Activation and Transformation on Molybdenum Oxide Based Catalysts,
J. Am. Chem. Soc
., 2005, 127, 3989
-
Xin Xu
, and William A. Goddard III*, The X3LYP Extended Density Functional for Accurate Descriptions of Nonbond Interactions (London Forces, Electrostatics, and Hydrogen Bonding), Spin States, and Thermochemical Properties,
Proc. Natl. Acad. Sci. USA
, 2004, 101, 2673
-
Xin Xu*
, Songyun Kang, Tokio Yamabe, Nitridation of Si(100)-(2x1) Surface by NH3: A Quantum Chemical Cluster Model Study,
Phys. Rev. Lett
., 2002, 88(7), 076106
