Xin Xu

30 papers Journal 30
YearRankTypeTitle / Venue / Authors
2025 J jnl
X2-PEC: A Neural Network Model Based on Atomic Pair Energy Corrections.
J. Comput. Chem.
Minghong Jiang, Zhanfeng Wang, Yicheng Chen, Wenhao Zhang, Zhenyu Zhu, Wenjie Yan, Jianming Wu, Xin Xu
2024 J jnl
How accurate can Kohn-Sham density functional be for both main-group and transition metal reactions.
J. Comput. Chem.
Yizhen Wang, Igor Ying Zhang, Xin Xu
2024 J jnl
Impact of Nonnative Interactions on the Binding Kinetics of Intrinsically Disordered p53 with MDM2: Insights from All-Atom Simulation and Markov State Model Analysis.
J. Chem. Inf. Model.
Qianjun Xu, Maohua Yang, Jie Ji, Jingwei Weng, Wenning Wang, Xin Xu
2023 J jnl
Calculating
J. Comput. Chem.
Zhipeng Ke, Jingwei Weng, Xin Xu
2023 J jnl
DOX_BDW: Incorporating Solvation and Desolvation Effects of Cavity Water into Nonfitting Protein-Ligand Binding Affinity Prediction.
J. Chem. Inf. Model.
Jiaqi Liu, Jian Wan, Yanliang Ren, Xubo Shao, Xin Xu, Li Rao
2023 J jnl
Discriminating and understanding molecular crystal polymorphism.
J. Comput. Chem.
Bozhu Chen, Xin Xu
2022 J jnl
Conformations and binding pockets of HRas and its guanine nucleotide exchange factors complexes in the guanosine triphosphate exchange process.
J. Comput. Chem.
Yuqing Xiong, Juan Zeng, Fei Xia, Qiang Cui, Xianming Deng, Xin Xu
2020 J jnl
Extended Koopmans' theorem at the second-order perturbation theory.
J. Comput. Chem.
Yonghao Gu, Xin Xu
2020 J jnl
The enhanced extended phenomenological kinetics method to deal with timescale disparity problem among different reaction pathways.
J. Comput. Chem.
Chen Ding, Jingwei Weng, Tonghao Shen, Xin Xu
2019 J jnl
Accurate heats of formation of polycyclic saturated hydrocarbons predicted by using the XYG3 type of doubly hybrid functionals.
J. Comput. Chem.
Igor Ying Zhang, Jianming Wu, Xin Xu
2019 J jnl
An ab initio-based global potential energy surface for the SH3 system and full-dimensional state-to-state quantum dynamics study for the H2 + HS → H2S + H reaction.
J. Comput. Chem.
Xin Xu, Jun Chen, Shu Liu, Dong H. Zhang
2017 J jnl
Accurate potential energy surfaces for hydrogen abstraction reactions: A benchmark study on the XYG3 doubly hybrid density functional.
J. Comput. Chem.
Jun Chen, Neil Qiang Su, Xin Xu, Dong H. Zhang
2016 J jnl
DOX: A new computational protocol for accurate prediction of the protein-ligand binding structures.
J. Comput. Chem.
Li Rao, Bo Chi, Yanliang Ren, Yongjian Li, Xin Xu, Jian Wan
2016 J jnl
Improving B3LYP heats of formation with three-dimensional molecular descriptors.
J. Comput. Chem.
Yuwei Zhou, Jianming Wu, Xin Xu
2016 J jnl
Self-consistent field for fragmented quantum mechanical model of large molecular systems.
J. Comput. Chem.
Yingdi Jin, Neil Qiang Su, Xin Xu, Hao Hu
2015 J jnl
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.
Yanliang Ren, Osama Melhem, Yongjian Li, Bo Chi, Xinya Han, Hao Zhu, Lingling Feng, Jian Wan, Xin Xu
2015 J jnl
Theoretical comparative studies on transport properties of pentacene, pentathienoacene, and 6, 13-dichloropentacene.
J. Comput. Chem.
Xu Zhang, Xiaodi Yang, Hua Geng, Guangjun Nan, Xingwen Sun, Jinyang Xi, Xin Xu
2014 J jnl
Perturbative treatment of anharmonic vibrational effects on bond distances: An extended langevin dynamics method.
J. Comput. Chem.
Tonghao Shen, Neil Qiang Su, Anan Wu, Xin Xu
2013 J jnl
Analytic derivatives for the XYG3 type of doubly hybrid density functionals: Theory, implementation, and assessment.
J. Comput. Chem.
Neil Qiang Su, Igor Ying Zhang, Xin Xu
2013 J jnl
Erratum: analytic derivatives for the XYG3 type of doubly hybrid density functionals: Theory, implementation, and assessment.
J. Comput. Chem.
Neil Qiang Su, Igor Ying Zhang, Xin Xu
2013 J jnl
Nonfitting protein-ligand interaction scoring function based on first-principles theoretical chemistry methods: Development and application on kinase inhibitors.
J. Comput. Chem.
Li Rao, Igor Ying Zhang, Wenping Guo, Li Feng, Eric Meggers, Xin Xu
2013 J jnl
Understanding the electronic energy transfer pathways in the trimeric and hexameric aggregation state of cyanobacteria phycocyanin within the framework of förster theory.
J. Comput. Chem.
Yanliang Ren, Bo Chi, Osama Melhem, Ke Wei, Lingling Feng, Yongjian Li, Xinya Han, Ding Li, Ying Zhang, Jian Wan, Xin Xu, Minghui Yang
2012 J jnl
DCMB that combines divide-and-conquer and mixed-basis set methods for accurate geometry optimizations, total energies, and vibrational frequencies of large molecules.
J. Comput. Chem.
Anan Wu, Xin Xu
2012 J jnl
XO: An extended ONIOM method for accurate and efficient modeling of large systems.
J. Comput. Chem.
Wenping Guo, Anan Wu, Igor Ying Zhang, Xin Xu
2011 J jnl
Accurate bond dissociation enthalpies by using doubly hybrid XYG3 functional.
J. Comput. Chem.
Igor Ying Zhang, Jianming Wu, Yi Luo, Xin Xu
2009 J jnl
Accurate prediction of heats of formation by a combined method of B3LYP and neural network correction.
J. Comput. Chem.
Jianming Wu, Xin Xu
2008 J jnl
Binding Interaction Analysis of the Active Site and Its Inhibitors for Neuraminidase (N1 Subtype) of Human Influenza Virus by the Integration of Molecular Docking, FMO Calculation and 3D-QSAR CoMFA Modeling.
J. Chem. Inf. Model.
Qingye Zhang, Jiaoyan Yang, Kun Liang, Lingling Feng, Sanpin Li, Jian Wan, Xin Xu, Guangfu Yang, Deli Liu, Shao Yang
2008 J jnl
Systematic investigation on the geometric dependence of the calculated nuclear magnetic shielding constants.
J. Comput. Chem.
Ying Zhang, Xin Xu, YiJing Yan
2007 J jnl
Systematic studies on the computation of nuclear magnetic resonance shielding constants and chemical shifts: The density functional models.
J. Comput. Chem.
Anan Wu, Ying Zhang, Xin Xu, YiJing Yan
2007 J jnl
Theoretical study of the vertical excited states of benzene, pyrimidine, and pyrazine by the symmetry adapted cluster - Configuration interaction method.
J. Comput. Chem.
Yongjian Li, Jian Wan, Xin Xu