Xi Xu

10PUBLICATIONS
10CO-AUTHORS
Theoretical quantum chemistryNonlinear optics and spectroscopyQuantum information, computation and communicationRadiation and matterAtomic and molecular physics
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Publications (10)

|Aug 13, 2026
Analytic energy gradients of constrained nuclear-electronic orbital second-order Møller-Plesset perturbation theory with electron-electron correlation.

|Feb 12, 2026
Analytic evaluation of dipole derivatives in constrained nuclear-electronic orbital framework: Impact of nuclear quantum effects on infrared intensities.

Yuzhuo Yang, Xi Xu

|Apr 15, 2025
Modeling electronic absorption spectra with nuclear quantum effects in constrained nuclear-electronic orbital framework.

Xi Xu

|Dec 23, 2024
Assessment of electron-proton correlation functionals for vibrational spectra of shared-proton systems by constrained nuclear-electronic orbital density functional theory.

Yuzhuo Yang, Yuzhe Zhang, Yang Yang

|Jan 11, 2024
Sb4O5I2: Enhancing Birefringence through Optimization of Sb/I Ratio for Alignment of Stereochemically Active Lone Pairs.

Jingyu Guo, Xiangtong Zhan, Jiating Lan

|Dec 14, 2023
Vibrational Spectra of Highly Anharmonic Water Clusters: Molecular Dynamics and Harmonic Analysis Revisited with Constrained Nuclear-Electronic Orbital Methods.

Yuzhe Zhang, Yiwen Wang, Xi Xu

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Frequent Collaborators

4 joint publications

Yang Yang

3 joint publications

Zehua Chen

3 joint publications

Yuzhe Zhang

2 joint publications

Yuzhuo Yang