Effect of electric field on polarization and decomposition of RDX molecular crystals: a ReaxFF molecular dynamics study von Miao, Feng, Cheng, Xinlu

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Elastic and inelastic low-energy electron scattering from pyridine von Su, He, Cheng, Xinlu, Cooper, Bridgette, Tennyson, Jonathan, Zhang, Hong

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Kinetic Study of Vibrational–Translational and Vibrational–Vibrational Transition Processes in Carbon Dioxide von Chen, Xue, Cheng, Xinlu

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Detection of coherent electron dynamics in benzene and polycyclic aromatic hydrocarbons by two antiphase pulses: An ab initio study von Zhang, Hong, Miyamoto, Yoshiyuki, Cheng, Xinlu

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Ab initio calculations of elastic constants and thermodynamic properties of NiAl under high pressures von Fu, Hongzhi, Li, Dehua, Peng, Feng, Gao, Tao, Cheng, Xinlu

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State-Specific Dynamic Study of the Exchange and Dissociation Reaction for O(3P)and O2() Collision by Quasi-Classical Trajectory von Zhang, Ting, Lu, Yuping, Cheng, Xinlu

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The mechanical and thermal responses of colliding oxide-coated aluminum nanoparticles von Ma, Bo, Zhao, Feng, Cheng, Xinlu, Miao, Feng, Zhang, Jidong

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Structural, electronic, thermophysical properties and bond stiffness of ternary ceramic ScAl3C3 and UAl3C3: Ab initio calculations von Feng, Shiquan, Zhao, Jianling, Su, Yuling, Zhang, Weibin, Cheng, Xinlu

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The investigation of NbO2 and Nb2O5 electronic structure by XPS, UPS and first principles methods von Weibin, Zhang, Weidong, Wu, Xueming, Wang, Xinlu, Cheng, Dawei, Yan, Changle, Shen, Liping, Peng, Yuying, Wang, Li, Bai

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First-principles investigation of the superconducting properties of thallium sulfide von Wu, Shimei, Yan, Gaiqin, Cheng, Xinlu

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Hydrogen Storage on Li Coated BC3 Honeycomb Sheet von Zhang, Yafei, Cheng, Xinlu

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State-to-state dynamics and machine learning predictions of inelastic and reactive O(3P) + CO(1∑+) collisions relevant to hypersonic flows von Huang, Xia, Cheng, Xinlu

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Analysis of influence of the length of ground heat exchangers on the operation characteristics and economy of ground source heat pumps von Zhang, Hongzhi, Han, Zongwei, Yang, Lingyan, Yuan, Jiawei, Cheng, Xinlu, Ji, Mingzhen, Li, Gui

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Optical field terahertz amplitude modulation by graphene nanoribbons von Zhang, Hong, Miyamoto, Yoshiyuki, Cheng, Xinlu, Rubio, Angel

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First principle study on electronic, thermophysical and optical properties of ScAl3C3 and UAl3C3 under high pressure von Feng, Shiquan, Zhao, Jianling, Yang, Yang, Zhang, Weibin, Junyu, Li, Cheng, Xinlu, Cheng, Xuerui

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Theoretical investigations of physical stability, electronic properties and hardness of transition-metal tungsten borides WBx(x=2.5, 3) von Feng, ShiQuan, Guo, Feng, Li, JunYu, Wang, YongQiang, Zhang, LaMei, Cheng, XinLu

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Hydrogen spillover mechanism on covalent organic frameworks as investigated by ab initio density functional calculation von Guo, Jing-hua, Zhang, Hong, Tang, Yongjian, Cheng, Xinlu

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Modeling of laser-pulse induced water decomposition on two-dimensional materials by simulations based on time-dependent density functional theory von Miyamoto, Yoshiyuki, Zhang, Hong, Cheng, Xinlu, Rubio, Angel

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Prediction for electronic, vibrational and thermoelectric properties of chalcopyrite AgX(X=In,Ga)Te2: PBE + U approach von Yang, Jianhui, Fan, Qiang, Cheng, Xinlu

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State-to-State Transition Study of the Exchange Reaction for N( 4 S) and O 2 (X 3 Σ g − ) Collision by Quasi-Classical Trajectory von Wang, Yan, Cheng, Xinlu

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