Gang Fu, Ruming Yuan, Huilin Wan*, Xin Xu*, ‘The Mechanism of Hydrogen Abstraction by High Valence Transition Metal oxo Compounds’, J. Energy Chem., 2016, 25, 1045-1050. DOI: 10.1016/j.jechem.2016.10.006.

Neil Qiang Su, Xin Xu*, ‘The XYG3 Type of Doubly Hybrid Functionals’, WIREs Comput. Mol. Sci., 2016, 6, 721-747. DOI: 10.1002/wcms.1274. (invited contribution)

Neil Qiang Su, Xin Xu*, ‘Second-Order Perturbation Theory for Fractional Occupation Systems: Applications to Ionization Potential and Electron Affinity Calculations’, J. Chem. Theory Comput., 2016, 12(5), 2285-2297. DOI: 10.1021/acs.jctc.6b00197.

Neil Qiang Su, Xin Xu*, ‘A Comparative Study of xDH-PBE0 and DSD-PBEPBE-D3BJ Functionals’, Mol. Phys., 2016, 114(7-8), 1207-1217. DOI: 10.1080/00268976.2015.1129462.

Li Rao, Xin Xu, Carlo Adamo*, ‘A Theoretical Investigation on the Role of Central Carbon Atom and Close Protein Environment on the Nitrogen Reduction in Mo-Nitrogenase’, ACS Catal., 2016, 6(3), 1567–1577. DOI: 10.1021/acscatal.5b02577.

Yuwei Zhou, Jianming Wu, Xin Xu*, ‘How Well Can B3LYP Heats of Formation be Improved by Dispersion Correction Models?’ Theor. Chem. Acc., 2016, 135(2), 44. DOI: 10.1007/s00214-015-1801-9.

Yingdi Jin, Neil Qiang Su, Xin Xu, Hao Hu*, ‘Self-Consistent Field for Fragmented Quantum Mechanical Model of Large Molecules’, J. Comput. Chem., 2016, 37, 321-326, DOI: 10.1002/jcc.24252.

Li Rao, Bo Chi, Yanliang Ren, Yongjian Li, Xin Xu*, Jian Wan*, ‘DOX: A New Computational Protocol for Accurate Prediction of the Protein-Ligand Binding Structures’, J. Comput. Chem., 2016, 37, 336-344. DOI: 10.1002/jcc.24217.

Neil Qiang Su, Jun Chen, Xin Xu*, Donghui Zhang*, ‘Quantum Reaction Dynamics Based on a New Generation Density Functional and Neural Network Potential Energy Surfaces’, Acta Phys.-Chim. Sin. 2016, 32(1), 119–130. DOI: 10.3866/PKU.WHXB201512011.

Eric Bremond, Marika Savarese, Neil Qiang Su, Ángel Pérez-Jiménez, Xin Xu, Carlo Adamo*, ‘Benchmarking Density-Functionals on Molecular Structural Parameters’, J. Chem. Theory Comput., 2016, 12, 459-465. DOI: 10.1021/acs.jctc.5b01144.

Yuwei Zhou, Jianming Wu, Xin Xu*, ‘Improving B3LYP Heats of Formation with 3-Dimensional Molecular Descriptors’, J. Comput. Chem., 2016, 37, 1175-1190, DOI: 10.1002/jcc.24308.

Neil Qiang Su, Xin Xu*, ‘Beyond Energies: Geometry Predictions with the XYG3 Type of Doubly Hybrid Density Functionals’, Chem. Commun., 2016, 52(96), 13840-13860. DOI: 10.1039/C6CC04886B. (Feature Article, invited contribution)

Jinynag Xi, Xin Xu*, ‘Understanding the Anion-π Interactions with Tetraoxacalix[2]arene[2]triazine’, Phys. Chem. Chem. Phys., 2016, 18(9), 6913-6924. DOI: 10.1039/C5CP08065G.

Jianming Wu, Yong Yang, Yuwei Zhou, Xin Xu*, ‘X1se: a Combined Method of Density Functional Calculation and Neural Network Correction for Accurate Prediction of Heats of Formation’, Sci. Sin. Chim, 2016, 46(1), 35-50. DOI: 10.1360/N032015-00176.

Yanliang Ren, Osama Melhem, Yongjian Li, Bo Chi, Xinya Han, Hao Zhu, Lingling Feng, Jian Wan*, Xin Xu*, ‘Clarifying and Illustrating the Electronic Energy Transfer Pathways in Trimeric and Hexameric Aggregation State of Cyanobacteria Allophycocyanin within the Framework of Förster Theory’, J. Comput. Chem., 2015, 36(3), 137-145, DOI: 10.1002/jcc.23770.

Neil Qiang Su, Xin Xu*, ‘Towards the Construction of Parameter-Free Doubly Hybrid Density Functionals’, Int. J. Quantum Chem., 2015, 115, 589-595, DOI: 10.1002/qua.24849. (Perspective)

Michael Wykes*, Neil Qiang Su, Xin Xu, Carlo Adamo, Juan-Carlos Sancho-García, ‘Double Hybrid Functionals and the π-system Bond Length Alternation Challenge: Rivalling Accuracy of Post-HF Methods’, J. Chem. Theory Comput., 2015, 11, 832-838, DOI: 10.1021/ct500986b.

Neil Qiang Su, Jun Chen, Zhi Gang Sun, Dong H. Zhang*, Xin Xu*, ‘H+H₂ Quantum Dynamics Using Potential Energy Surfaces Based on the XYG3 Type of Doubly Hybrid Density Functional’, J. Chem. Phys., 2015, 142, 084107. DOI: 10.1063/1.4913196.

Xu Zhang, Xiaodi Yang*, Hua Geng, Guangjun Nan, Xingwen Sun, Xin Xu*, ‘Theoretical Comparative Studies on Transport Properties of Pentacene, Pentathienoacene and 6,13-Dichloropentacene’, J. Comput. Chem., 2015, 36, 891-900, DOI: 10.1002/jcc.23870.

Zuyong Gong, Sai Duan*, Guangjun Tian, Jun Jinag, Xin Xu*, Yi Luo, ‘Infrared Spectra of Small Anionic Water Clusters from Density Functional Theory and Wavefunction Theory Calculations’, Phys. Chem. Chem. Phys., 2015, 17, 12698-12707. DOI: 10.1039/C5CP01378J.  

Neil Qiang Su, Xin Xu*, ‘Integration Approach at the Second-Order Perturbation Theory: Applications to Ionization Potential and Electron Affinity Calculations’, J. Chem. Theory Comput., 2015, 11(10), 4677-4688. DOI: 10.1021/acs.jctc.5b00591.

Igor Ying Zhang, Neil Qiang Su, Éric A. G. Brémond, Carlo Adamo, Xin Xu*, ‘Reply to “Comment on “Doubly Hybrid Density Functional xDH-PBE0 from a Parameter-Free Global Hybrid Model PBE0”” [J. Chem. Phys. 143, 187101 (2015)]’, J. Chem. Phys., 2015, 143(18), 187102. DOI: 10.1063/1.4934820. 

Jianming Wu, Yuwei Zhou, Xin Xu*, ‘The X1 Family of Methods That Combines B3LYP with Neural Network Corrections for an Accurate yet Efficient Prediction of Thermochemistry’, Int. J. Quantum Chem., 2015, 115(16), 1021-1031. DOI: 10.1002/qua.24919.

Yihan Shao, Zhengting Gan, Evgeny Epifanovsky, Andrew T.B. Gilbert, Michael Wormit, Joerg Kussmann, Adrian W. Lange, Andrew Behn, Jia Deng, Xintian Feng, Debashree Ghosh, Matthew Goldey, Paul R. Horn, Leif D. Jacobson, Ilya Kaliman, Rustam Z. Khaliullin, Tomasz Kuś, Arie Landau, Jie Liu, Emil I. Proynov, Young Min Rhee, Ryan M. Richard, Mary A. Rohrdanz, Ryan P. Steele, Eric J. Sundstrom, H. Lee Woodcock III, Paul M. Zimmerman, Dmitry Zuev, Ben Albrecht, Ethan Alguire, Brian Austin, Gregory J. O. Beran, Yves A. Bernard, Eric Berquist, Kai Brandhorst, Ksenia B. Bravaya, Shawn T. Brown, David Casanova, Chun-Min Chang, Yunqing Chen, Siu Hung Chien, Kristina D. Closser, Deborah L. Crittenden, Michael Diedenhofen, Robert A. DiStasio Jr., Hainam Do, Anthony D. Dutoi, Richard G. Edgar, Shervin Fatehi, Laszlo Fusti-Molnar, An Ghysels, Anna Golubeva-Zadorozhnaya, Joseph Gomes, Magnus W.D. Hanson-Heine, Philipp H.P. Harbach, Andreas W. Hauser, Edward G. Hohenstein, Zachary C. Holden, Thomas-C. Jagau, Hyunjun Ji, Benjamin Kaduk, Kirill Khistyaev, Jaehoon Kim, Jihan Kim, Rollin A. King, Phil Klunzinger, Dmytro Kosenkov, Tim Kowalczyk, Caroline M. Krauter, Ka Un Lao, Adèle D. Laurent, Keith V. Lawler, Sergey V. Levchenko, Ching Yeh Lin, Fenglai Liu, Ester Livshits, Rohini C. Lochan, Arne Luenser, Prashant Manohar, Samuel F. Manzer, Shan-Ping Mao, Narbe Mardirossian, Aleksandr V. Marenich, Simon A. Maurer, Nicholas J. Mayhall, Eric Neuscamman, C. Melania Oana, Roberto Olivares-Amaya, Darragh P. O’Neill, John A. Parkhill, Trilisa M. Perrine, Roberto Peverati, Alexander Prociuk, Dirk R. Rehn, Edina Rosta, Nicholas J. Russ, Shaama M. Sharada, Sandeep Sharma, David W. Small, Alexander Sodt, Tamar Stein, David Stück, Yu-Chuan Su, Alex J.W. Thom, Takashi Tsuchimochi, Vitalii Vanovschi, Leslie Vogt, Oleg Vydrov, Tao Wang, Mark A. Watson, Jan Wenzel, Alec White, Christopher F. Williams, Jun Yang, Sina Yeganeh, Shane R. Yost, Zhi-Qiang You, Igor Ying Zhang, Xing Zhang, Yan Zhao, Bernard R. Brooks, Garnet K.L. Chan, Daniel M. Chipman, Christopher J. Cramer, William A. Goddard III, Mark S. Gordon, Warren J. Hehre, Andreas Klamt, Henry F. Schaefer III, Michael W. Schmidt, C. David Sherrill, Donald G. Truhlar, Arieh Warshel, Xin Xu, Alán Aspuru-Guzik, Roi Baer, Alexis T. Bell, Nicholas A. Besley, Jeng-Da Chai, Andreas Dreuw, Barry D. Dunietz, Thomas R. Furlani, Steven R. Gwaltney, Chao-Ping Hsu, Yousung Jung, Jing Kong, Daniel S. Lambrecht, WanZhen Liang, Christian Ochsenfeld, Vitaly A. Rassolov, Lyudmila V. Slipchenko, Joseph E. Subotnik, Troy Van Voorhis, John M. Herbert, Anna I. Krylov, Peter M.W. Gill, Martin Head-Gordon*, ‘Advances in Molecular Quantum Chemistry Contained in the Q-Chem 4 Program Package’, Mol. Phys., 2015, 113(2), 184-215. DOI: 10.1080/00268976.2014.952696