Xin Xu

85PUBLICATIONS
195CO-AUTHORS
Energy generation, conversion and storage (excl. chemical and electrical)Nonlinear optics and spectroscopyRadiation and matterTheoretical quantum chemistryChemical thermodynamics and energetics
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Publications (85)

|Jun 04, 2026
GW-BSE for molecular excited states in REST: State-of-the-art methods, acceleration strategies, and the LAMB approximation.

|Jun 02, 2026
Computing Paramagnetic 13C NMR Chemical Shifts of Cobalt(II) Porphyrins with the eXtended ONIOM Method.

|Jun 01, 2026
In search of density functional approximations for accurate evaluation of NMR shielding constants for main-group nuclei: Analytic derivatives, benchmarking, and insights from density-corrected density functional theory.

|May 19, 2026
Pair-Density Functional Theory Based on Spin-Projected Unrestricted Hartree-Fock Method: A Density-Corrected Version.

|May 01, 2026
Separated Energy Domains in the Sequential Hydration of a Benzonitrile Radical Cation.

|Mar 26, 2026
Extending the mean-field microkinetics for an accurate and efficient modeling of complex heterogeneous catalyst surfaces.

Yaqing Wang, Tonghao Shen, Yuqi Yang

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Frequent Collaborators

10 joint publications

Sai Duan

9 joint publications

Fei Xia

9 joint publications

Igor Ying Zhang

5 joint publications

Jianming Wu