Title: Predicting the future of excitation energy transfer in light-harvesting complex with artificial intelligence-based quantum dynamicsAuthors: Arif Ullah and Pavlo O. DralAbstract: Exploring excitation energy transfer (EET) in light-harvesting complexes (LHCs) is essential for understanding the natural processes and design of highly-efficient photovoltaic devices. LHCs are open systems, whe...

Title: Achieving ultra-long lifespan Zn metal anodes by manipulating desolvation effect and Zn deposition orientation in a multiple cross-linked hydrogel electrolyteAuthors: Pengxiang Lin, Jianlong Cong, Jiyang Li, Minghao Zhang, Pengbin Lai, Jing Zeng, Yang Yang*, Jinbao Zhao*Abstract: Aqueous zinc-ion batteries (ZIBs) have received extensive attention due to the intrinsic advantages of high s...

Title: Charge transport through single-molecule bilayer-graphene junctions with atomic thicknessAuthors: Shiqiang Zhao, Ze-Ying Deng, Shadiah Albalawi, Qingqing Wu, Lijue Chen, Hewei Zhang, Xin-Jing Zhao, Hao Hou, Songjun Hou, Gang Dong, Yang Yang, Jia Shi, Colin J. Lambert*, Yuan-Zhi Tan* and Wenjing Hong*Abstract: The van der Waals interactions (vdW) between π-conjugated molecules offer new ...

Title: A tip-inhibitor interphase embedded with soluble polysulfides for high-voltage Li metal batteriesAuthors: Xue-Yang Cui, Jian-Cong Cheng, Chen Li, Zong-Qiang Sun, Kai-Xuan Li, Ya-Jing Wang, Xiao-Xiang Fan, Shuai Tang, Xiao-Dong Lin, Ru-Ming Yuan, Bing-Wei Mao, Ming-Sen Zheng*, Quan-Feng Dong*Abstract: The high-voltage battery has now become a goal in order to meet the demands for high-ene...

Title: Strain of supramolecular interactions in single-stacking junctionsAuthors: Ruihao Li, Yu Zhou, Wenhui Ge, Jueting Zheng, Yixuan Zhu, Jie Bai, Xiaohui Li, Luchun Lin, Huicong Duan, Jia Shi, Yang Yang, Junyang Liu, Zitong Liu, Wenjing Hong*Abstract: Supramolecular electronics provide opportunities to integrate molecular building blocks into electronic circuits, and investigations of the me...

Title: Photoinduced Superhydrophilicity of Gd-Doped TiO2 Ellipsoidal Nanoparticles Boosts T1 Contrast Enhancement for Magnetic Resonance ImagingAuthors: Kun Liu, Zhongyuan Cai, Xiaoqin Chi, Bilun Kang, Shengxiang Fu, Xiangjie Luo, Zhi-Wei Lin, Hua Ai*, Jinhao Gao*, and Hongyu Lin*Abstract: The unsatisfactory performance of current gadolinium chelate based T1 contrast agents (CAs) for magnetic r...

Title: Toward Chemical Accuracy in Predicting Enthalpies of Formation with General-Purpose Data-Driven MethodsAuthors: Peikun Zheng, Wudi Yang, Wei Wu, Olexandr Isayev*, and Pavlo O. Dral*Abstract: Enthalpies of formation and reaction are important thermodynamic properties that have a crucial impact on the outcome of chemical transformations. Here we implement the calculation of enthalpies of f...

Title: Ion-Conductive Gradient Sodiophilic 3D Scaffold Induced Homogeneous Sodium Deposition for Highly Stable Sodium Metal BatteriesAuthors: Yanping Zhuang, Dongyuan Deng, Liang Lin, Ben Liu, Shasha Qu, Saichao Li, Yinggan Zhang, Baisheng Sa, Laisen Wang, Qiulong Wei, Liqiang Mai*, Dong-Liang Peng*, Qingshui Xie*Abstract: Sodium (Na) metal is considered as an appealing anode material for high-...

Title: De novo design and directed folding of disulfide-bridged peptide heterodimersAuthors: Sicong Yao, Adam Moyer, Yiwu Zheng, Yang Shen, Xiaoting Meng, Chong Yuan, Yibing Zhao, Hongwei Yao*, David Baker* & Chuanliu Wu*Abstract: Peptide heterodimers are prevalent in nature, which are not only functional macromolecules but molecular tools for chemical and synthetic biology. Computational metho...

Associate Prof. Pavlo O. Dral and postdoc scholar Arif Ullah of our school have developed a blazingly fast artificial intelligence (AI)-based quantum dynamics (QD) approach published in Nature Communications with the title “Predicting the future of excitation energy transfer in light-harvesting complex with artificial intelligence-based quantum dynamics”.With the AI-QD approach, the authors p...