J
Junjie Yang
Researcher at University of Oklahoma
Publications - 7
Citations - 134
Junjie Yang is an academic researcher from University of Oklahoma. The author has contributed to research in topics: Density functional theory & Time-dependent density functional theory. The author has an hindex of 3, co-authored 7 publications receiving 14 citations.
Papers
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Journal ArticleDOI
Machine-Learning-Assisted Free Energy Simulation of Solution-Phase and Enzyme Reactions.
Xiaoliang Pan,Junjie Yang,Richard Van,Evgeny Epifanovsky,Junming Ho,Jing Huang,Jingzhi Pu,Ye Mei,Ye Mei,Ye Mei,Kwangho Nam,Yihan Shao +11 more
TL;DR: A protocol for performing machine learning assisted free energy simulation of solution-phase and enzyme reactions at an ab initio quantum mechanical and molecular mechanical (ai-QM/MM) level of accuracy is reported.
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Quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis.
TL;DR: In this article, the authors proposed an implementation that uses dimensionless amplitudes for describing the photonic contributions to QED-TDDFT electron-photon eigenstates.
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Elucidating the Electronic Structure of a Delayed Fluorescence Emitter via Orbital Interactions, Excitation Energy Components, Charge-Transfer Numbers, and Vibrational Reorganization Energies.
Zheng Pei,Qi Ou,Yuezhi Mao,Junjie Yang,Aurélien de la Lande,Felix Plasser,WanZhen Liang,Zhigang Shuai,Yihan Shao +8 more
TL;DR: Wang et al. as discussed by the authors employed four advanced electronic structure analysis tools, including absolutely localized molecular orbitals (ALMO)-based analysis, excitation energy component analysis, charge transfer number analysis, and vibrational reorganization energy analysis, which is extended to use fragment-based Hirshfeld weights.
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Quantum-Electrodynamical Time-Dependent Density Functional Theory. I. A Gaussian Atomic Basis Implementation
TL;DR: In this paper, the authors proposed an implementation that uses dimensionless amplitudes for describing the photonic contributions to quantum-electrodynamical time-dependent density functional theory (QED-TDDFT) electron-photon eigenstates.
Journal ArticleDOI
Analysis and visualization of energy densities. II. Insights from linear-response time-dependent density functional theory calculations
Zheng Pei,Junjie Yang,Jingheng Deng,Yuezhi Mao,Qin Wu,Zhibo Yang,Bin Wang,Christine M. Aikens,WanZhen Liang,Yihan Shao +9 more
TL;DR: LR-TDDFT calculations provided a simple way to compute the effective energy of both hot carriers (particle and hole) from charge-transfer excitations via an integration of the excitation energy density over the donor and acceptor grid points.