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Chemical Science
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August 14, 2025
AIQM2: organic reaction simulations beyond DFT
Yuxinxin Chen, Pavlo O Dral
Journal of Chemical Theory and Computation
|
September 12, 2025
One to Rule Them All: A Universal Interatomic Potential Learning across Quantum Chemical Levels
Yuxinxin Chen, Pavlo O Dral
Journal of Chemical Theory and Computation
|
February 12, 2026
Artificial Intelligence for Direct Prediction of Molecular Dynamics across Chemical Space
Fuchun Ge, Yuxinxin Chen, Pavlo O Dral
The New Phytologist
|
April 4, 2022
Chemotaxonomic investigation of plant terpenoids with an established database (TeroMOL)
Tao Zeng, Yuxinxin Chen, Yongxing Jian, et al.
Journal of Chemical Theory and Computation
|
February 14, 2026
AIQM3: Targeting Coupled-Cluster Accuracy with Semi-Empirical Speed across Seven Main-Group Elements
Yuxinxin Chen, Yi-Fan Hou, Roman Zubatyuk, et al.
The Journal of Chemical Physics
|
February 22, 2023
Benchmark of general-purpose machine learning-based quantum mechanical method AIQM1 on reaction barrier heights
Yuxinxin Chen, Yanchi Ou, Peikun Zheng, et al.
The Journal of Physical Chemistry Letters
|
August 22, 2023
Four-Dimensional-Spacetime Atomistic Artificial Intelligence Models
Fuchun Ge, Lina Zhang, Yi-Fan Hou, et al.
The Journal of Physical Chemistry. B
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May 4, 2026
Integrating Machine Learning Interatomic Potentials with MMPBSA for Accurate Protein-Ligand Binding Free Energy Calculations
Xue-Xin Wei, Yuxinxin Chen, Yuedong Yang, et al.
The Journal of Physical Chemistry Letters
|
January 3, 2025
ANI-1ccx-gelu Universal Interatomic Potential and Its Fine-Tuning: Toward Accurate and Efficient Anharmonic Vibrational Frequencies
Seyedeh Fatemeh Alavi, Yuxinxin Chen, Yi-Fan Hou, et al.
Advanced Science (Weinheim, Baden-Wurttemberg, Germany)
|
October 25, 2024
The Best DFT Functional Is the Ensemble of Functionals
Yuting Rui, Yuxinxin Chen, Elena Ivanova, et al.
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of 2
Search research articles
Search
Showing results (1-10 of 13) with videos related to
Sort By:
Page
of 2
Chemical Science
|
August 14, 2025
AIQM2: organic reaction simulations beyond DFT
Yuxinxin Chen, Pavlo O Dral
Journal of Chemical Theory and Computation
|
September 12, 2025
One to Rule Them All: A Universal Interatomic Potential Learning across Quantum Chemical Levels
Yuxinxin Chen, Pavlo O Dral
Journal of Chemical Theory and Computation
|
February 12, 2026
Artificial Intelligence for Direct Prediction of Molecular Dynamics across Chemical Space
Fuchun Ge, Yuxinxin Chen, Pavlo O Dral
The New Phytologist
|
April 4, 2022
Chemotaxonomic investigation of plant terpenoids with an established database (TeroMOL)
Tao Zeng, Yuxinxin Chen, Yongxing Jian, et al.
Journal of Chemical Theory and Computation
|
February 14, 2026
AIQM3: Targeting Coupled-Cluster Accuracy with Semi-Empirical Speed across Seven Main-Group Elements
Yuxinxin Chen, Yi-Fan Hou, Roman Zubatyuk, et al.
The Journal of Chemical Physics
|
February 22, 2023
Benchmark of general-purpose machine learning-based quantum mechanical method AIQM1 on reaction barrier heights
Yuxinxin Chen, Yanchi Ou, Peikun Zheng, et al.
The Journal of Physical Chemistry Letters
|
August 22, 2023
Four-Dimensional-Spacetime Atomistic Artificial Intelligence Models
Fuchun Ge, Lina Zhang, Yi-Fan Hou, et al.
The Journal of Physical Chemistry. B
|
May 4, 2026
Integrating Machine Learning Interatomic Potentials with MMPBSA for Accurate Protein-Ligand Binding Free Energy Calculations
Xue-Xin Wei, Yuxinxin Chen, Yuedong Yang, et al.
The Journal of Physical Chemistry Letters
|
January 3, 2025
ANI-1ccx-gelu Universal Interatomic Potential and Its Fine-Tuning: Toward Accurate and Efficient Anharmonic Vibrational Frequencies
Seyedeh Fatemeh Alavi, Yuxinxin Chen, Yi-Fan Hou, et al.
Advanced Science (Weinheim, Baden-Wurttemberg, Germany)
|
October 25, 2024
The Best DFT Functional Is the Ensemble of Functionals
Yuting Rui, Yuxinxin Chen, Elena Ivanova, et al.
Page
of 2