Xin Xu
Orcid: 0000-0002-5247-2937Affiliations:
- Fudan University, Department of Chemistry, Shanghai, China
- Xiamen University, Department of Chemistry, China (former)
According to our database1,
Xin Xu
authored at least 27 papers
between 2007 and 2023.
Collaborative distances:
Collaborative distances:
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Bibliography
2023
DOX_BDW: Incorporating Solvation and Desolvation Effects of Cavity Water into Nonfitting Protein-Ligand Binding Affinity Prediction.
J. Chem. Inf. Model., August, 2023
Calculating <sup>13</sup>C NMR chemical shifts of large molecules using the eXtended ONIOM method at high accuracy with a low cost.
J. Comput. Chem., 2023
J. Comput. Chem., 2023
2022
Conformations and binding pockets of HRas and its guanine nucleotide exchange factors complexes in the guanosine triphosphate exchange process.
J. Comput. Chem., 2022
2020
J. Comput. Chem., 2020
The enhanced extended phenomenological kinetics method to deal with timescale disparity problem among different reaction pathways.
J. Comput. Chem., 2020
2019
Accurate heats of formation of polycyclic saturated hydrocarbons predicted by using the XYG3 type of doubly hybrid functionals.
J. Comput. Chem., 2019
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., 2019
2017
Accurate potential energy surfaces for hydrogen abstraction reactions: A benchmark study on the XYG3 doubly hybrid density functional.
J. Comput. Chem., 2017
2016
J. Comput. Chem., 2016
DOX: A new computational protocol for accurate prediction of the protein-ligand binding structures.
J. Comput. Chem., 2016
Self-consistent field for fragmented quantum mechanical model of large molecular systems.
J. Comput. Chem., 2016
2015
Theoretical comparative studies on transport properties of pentacene, pentathienoacene, and 6, 13-dichloropentacene.
J. Comput. Chem., 2015
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
2014
Perturbative treatment of anharmonic vibrational effects on bond distances: An extended langevin dynamics method.
J. Comput. Chem., 2014
2013
Erratum: analytic derivatives for the XYG3 type of doubly hybrid density functionals: Theory, implementation, and assessment.
J. Comput. Chem., 2013
Analytic derivatives for the XYG3 type of doubly hybrid density functionals: Theory, implementation, and assessment.
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.
J. Comput. Chem., 2013
Nonfitting protein-ligand interaction scoring function based on first-principles theoretical chemistry methods: Development and application on kinase inhibitors.
J. Comput. Chem., 2013
2012
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., 2012
J. Comput. Chem., 2012
2011
J. Comput. Chem., 2011
2009
Accurate prediction of heats of formation by a combined method of B3LYP and neural network correction.
J. Comput. Chem., 2009
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.
J. Chem. Inf. Model., 2008
Systematic investigation on the geometric dependence of the calculated nuclear magnetic shielding constants.
J. Comput. Chem., 2008
2007
Systematic studies on the computation of nuclear magnetic resonance shielding constants and chemical shifts: The density functional models.
J. Comput. Chem., 2007
Theoretical study of the vertical excited states of benzene, pyrimidine, and pyrazine by the symmetry adapted cluster - Configuration interaction method.
J. Comput. Chem., 2007