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Journal of Physics. Condensed Matter : an Institute of Physics Journal|May 27, 2021
Calculation of Berry curvature using non-orthogonal atomic orbitalsGan Jin, Daye Zheng, Lixin HeThe Journal of Chemical Physics|August 17, 2017
First-principles molecular dynamics study of deuterium diffusion in liquid tinXiaohui Liu, Daye Zheng, Xinguo Ren, et al.Nature Communications|October 11, 2024
A deep equivariant neural network approach for efficient hybrid density functional calculationsZechen Tang, He Li, Peize Lin, et al.Journal of Chemical Theory and Computation|March 24, 2025
Hybrid Gauge Approach for Accurate Real-Time TDDFT Simulations with Numerical Atomic OrbitalsHaotian Zhao, Lixin HeNanoscale Advances|March 31, 2023
Nanowires exfoliated from one-dimensional van der Waals transition metal trihalides and quadrihalidesChuanxun Su, Lixin HePhysical Review Letters|September 26, 2025
Generalized Neumann's Principle as a Unified Framework for Fractional Quantum and Conventional FerroelectricityHongsheng Pang, Lixin HeThe Journal of Physical Chemistry Letters|March 18, 2026
Comprehensive Structural Descriptors Enable Machine Learning Prediction of Perovskite Band CharacteristicsZixuan Ni, Zhirui Zhang, Yiming Chen, et al.The Journal of Chemical Physics|December 12, 2019
A DFT study of energetic and structural properties of a full turn of A-form DNA under relaxed and stretching conditionsYue Liu, Xinguo Ren, Lixin HeJournal of Chemical Theory and Computation|December 14, 2020
Efficient Hybrid Density Functional Calculations for Large Periodic Systems Using Numerical Atomic OrbitalsPeize Lin, Xinguo Ren, Lixin HeThe Journal of Chemical Physics|July 9, 2021
First-principles study of benzo[a]pyrene-7,8-dione and DNA adductsYue Liu, Xinguo Ren, Lixin HePageof 18