Theoretical study of the vertical excited states of benzene, pyrimidine, and pyrazine by the symmetry adapted cluster - Configuration interaction method. - Yongjian Li; Jian Wan 004; Xin Xu 004 (J. Comput. Chem., 2007)

Systematic studies on the computation of nuclear magnetic resonance shielding constants and chemical shifts: The density functional models. - Anan Wu; Ying Zhang 034; Xin Xu 004; Yijing Yan (J. Comput. Chem., 2007)

Systematic investigation on the geometric dependence of the calculated nuclear magnetic shielding constants. - Ying Zhang 034; Xin Xu 004; Yijing Yan (J. Comput. Chem., 2008)

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. - Qingye Zhang; Jiaoyan Yang; Kun Liang; Lingling Feng; Sanpin Li; Jian Wan 004; Xin Xu 004; Guangfu Yang; Deli Liu; Shao Yang (J. Chem. Inf. Model., 2008)

Accurate prediction of heats of formation by a combined method of B3LYP and neural network correction. - Jianming Wu; Xin Xu 004 (J. Comput. Chem., 2009)

Accurate bond dissociation enthalpies by using doubly hybrid XYG3 functional. - Igor Ying Zhang; Jianming Wu; Yi Luo 003; Xin Xu 004 (J. Comput. Chem., 2011)

XO: An extended ONIOM method for accurate and efficient modeling of large systems. - Wenping Guo; Anan Wu; Igor Ying Zhang; Xin Xu 004 (J. Comput. Chem., 2012)

DCMB that combines divide-and-conquer and mixed-basis set methods for accurate geometry optimizations, total energies, and vibrational frequencies of large molecules. - Anan Wu; Xin Xu 004 (J. Comput. Chem., 2012)

Nonfitting protein-ligand interaction scoring function based on first-principles theoretical chemistry methods: Development and application on kinase inhibitors. - Li Rao 001; Igor Ying Zhang; Wenping Guo; Li Feng; Eric Meggers; Xin Xu 004 (J. Comput. Chem., 2013)

Understanding the electronic energy transfer pathways in the trimeric and hexameric aggregation state of cyanobacteria phycocyanin within the framework of förster theory. - Yanliang Ren; Bo Chi; Osama Melhem; Ke Wei; Lingling Feng; Yongjian Li; Xinya Han; Ding Li 003; Ying Zhang 034; Jian Wan 004; Xin Xu 004; Minghui Yang (J. Comput. Chem., 2013)

Analytic derivatives for the XYG3 type of doubly hybrid density functionals: Theory, implementation, and assessment. - Neil Qiang Su; Igor Ying Zhang; Xin Xu 004 (J. Comput. Chem., 2013)

Erratum: analytic derivatives for the XYG3 type of doubly hybrid density functionals: Theory, implementation, and assessment. - Neil Qiang Su; Igor Ying Zhang; Xin Xu 004 (J. Comput. Chem., 2013)

Perturbative treatment of anharmonic vibrational effects on bond distances: An extended langevin dynamics method. - Tonghao Shen; Neil Qiang Su; Anan Wu; Xin Xu 004 (J. Comput. Chem., 2014)

Clarifying and illustrating the electronic energy transfer pathways in trimeric and hexameric aggregation state of cyanobacteria allophycocyanin within the framework of Förster theory. - Yanliang Ren; Osama Melhem; Yongjian Li; Bo Chi; Xinya Han; Hao Zhu; Lingling Feng; Jian Wan 004; Xin Xu 004 (J. Comput. Chem., 2015)

Theoretical comparative studies on transport properties of pentacene, pentathienoacene, and 6, 13-dichloropentacene. - Xu Zhang; Xiaodi Yang; Hua Geng; Guangjun Nan; Xingwen Sun; Jinyang Xi; Xin Xu 004 (J. Comput. Chem., 2015)

Self-consistent field for fragmented quantum mechanical model of large molecular systems. - Yingdi Jin; Neil Qiang Su; Xin Xu 004; Hao Hu (J. Comput. Chem., 2016)

DOX: A new computational protocol for accurate prediction of the protein-ligand binding structures. - Li Rao 001; Bo Chi; Yanliang Ren; Yongjian Li; Xin Xu 004; Jian Wan 004 (J. Comput. Chem., 2016)

Improving B3LYP heats of formation with three-dimensional molecular descriptors. - Yuwei Zhou; Jianming Wu; Xin Xu 004 (J. Comput. Chem., 2016)

Accurate potential energy surfaces for hydrogen abstraction reactions: A benchmark study on the XYG3 doubly hybrid density functional. - Jun Chen 012; Neil Qiang Su; Xin Xu 004; Dong H. Zhang (J. Comput. Chem., 2017)

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. - Xin Xu 004; Jun Chen 012; Shu Liu 003; Dong H. Zhang (J. Comput. Chem., 2019)

Accurate heats of formation of polycyclic saturated hydrocarbons predicted by using the XYG3 type of doubly hybrid functionals. - Igor Ying Zhang; Jianming Wu; Xin Xu 004 (J. Comput. Chem., 2019)

The enhanced extended phenomenological kinetics method to deal with timescale disparity problem among different reaction pathways. - Chen Ding; Jingwei Weng; Tonghao Shen; Xin Xu 004 (J. Comput. Chem., 2020)

Extended Koopmans' theorem at the second-order perturbation theory. - Yonghao Gu; Xin Xu 004 (J. Comput. Chem., 2020)

Conformations and binding pockets of HRas and its guanine nucleotide exchange factors complexes in the guanosine triphosphate exchange process. - Yuqing Xiong; Juan Zeng; Fei Xia; Qiang Cui 003; Xianming Deng; Xin Xu 004 (J. Comput. Chem., 2022)

Discriminating and understanding molecular crystal polymorphism. - Bozhu Chen; Xin Xu 004 (J. Comput. Chem., 2023)

Calculating 13C NMR chemical shifts of large molecules using the eXtended ONIOM method at high accuracy with a low cost. - Zhipeng Ke; Jingwei Weng; Xin Xu 004 (J. Comput. Chem., 2023)

DOX_BDW: Incorporating Solvation and Desolvation Effects of Cavity Water into Nonfitting Protein-Ligand Binding Affinity Prediction. - Jiaqi Liu; Jian Wan 004; Yanliang Ren; Xubo Shao; Xin Xu 004; Li Rao 001 (J. Chem. Inf. Model., 2023)

Impact of Nonnative Interactions on the Binding Kinetics of Intrinsically Disordered p53 with MDM2: Insights from All-Atom Simulation and Markov State Model Analysis. - Qianjun Xu; Maohua Yang; Jie Ji; Jingwei Weng; Wenning Wang; Xin Xu 004 (J. Chem. Inf. Model., 2024)

How accurate can Kohn-Sham density functional be for both main-group and transition metal reactions. - Yizhen Wang; Igor Ying Zhang; Xin Xu 004 (J. Comput. Chem., 2024)

X2-PEC: A Neural Network Model Based on Atomic Pair Energy Corrections. - Minghong Jiang; Zhanfeng Wang; Yicheng Chen; Wenhao Zhang; Zhenyu Zhu; Wenjie Yan; Jianming Wu; Xin Xu 004 (J. Comput. Chem., 2025)