Sheng-Hai Zhu, Han Qin, Xinlu Cheng, Hong Zhang (2026). Correlation between band gap and Raman intensity. Physical Chemistry, Chemical Physics - PCCP.DOI
Heqing Tang, Xinlu Cheng, Hong Zhang (2026). Gas-sensing performance of transition-metal surface-modified MnX2 (X = Se, Te) toward SF6 decomposition products (SOF2 and SO2F2): a first-principles study. Physical Chemistry, Chemical Physics - PCCP.DOI
Laijin Yan, Xinlu Cheng, Hong Zhang (2026). Ultrafast spin dynamics and Janus-induced surface-selective spin accumulation in a NiBrCl bilayer: a real-time TDDFT study. Physical Chemistry, Chemical Physics - PCCP.DOI
Duo-Hao Zhang, Xinlu Cheng, Hong Zhang (2026). Unraveling thermal transport mechanisms in monolayer CrSi2N4 using machine-learned potentials. Physical Chemistry, Chemical Physics - PCCP.DOI
Jiangyang Qin, Hong Zhang, Bo-Qiang Ma, Xinlu Cheng (2026). Interaction mechanism of RDX nanodefects under strong shock loading and the enhancement of hotspot temperature: A reactive atomistic perspective. Chemistry Physics.DOI
Zihao Wang, Hao-Xuan Chen, Zhen-Jie Zhao, Hua-Dong Zeng, Xin-Lu Cheng (2026). The cooperative cation–
π
interaction in two-dimensional THD-C as a high-capacity anode material for Li-ion batteries. Applied Physics Letters.DOI
Xia Huang, Xilong Dou, Guosen Wang, Chang-Min Guo, Xin-Lu Cheng (2026). A Full-Dimensional Potential Energy Surface for the Quartet State of N2O+ from Permutationally Invariant Polynomials and Neural Networks. Journal of Physical Chemistry A.DOI
Wen Xu, Xin-Lu Cheng, Hong Zhang (2026). Electronic, transport, and excitonic properties of GeC/SiC van der Waals heterostructures: A first-principles investigation. Journal of Applied Physics.DOI
F. Fang, He Su, J. Tennyson, Qun-Chao Fan, Zhi-Xiang Fan, Hong Zhang, Xin-Lu Cheng (2026). Electron scattering on carbon monoxide: An optimization of target molecular orbitals. Journal of Chemical Physics.DOI
Haoxuan Chen, Zhenjie Zhao, Zihao Wang, Huadong Zeng, Xinlu Cheng (2026). A theoretical study for the performance evaluation of the two-dimensional carbon Kagome lattice as an anode material for lithium-ion batteries. Physical Chemistry Chemical Physics.DOI
He Su, J. Tennyson, Hong Zhang, Xinlu Cheng, Qun-Chao Fan, Yangjun Yan (2025). Low-energy electron scattering on CN radical over a range of internuclear separations. Physica Scripta.DOI
Yao Su, Xinlu Cheng, Hong Zhang (2025). Theoretical screening of bis(iminothiolato)metal monolayers as single-atom electrocatalysts for nitrogen reduction. Journal of Materials Chemistry A.DOI
Guosen Wang, Chuanyu Zhang, Xinlu Cheng, Hong Zhang (2025). Theoretical Study on the Infrared and Ultraviolet Spectroscopy of PO+. Atomic Data and Nuclear Data Tables.DOI
Hua You, Xinlu Cheng, Hong Zhang (2025). Molecular simulations of Poly-4-methyl-1-pentene (PMP) and PMP/Calix[4]arene (PMP/CA) for H<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline" id="d1e1559" altimg="si146.svg"><mml:msub><mml:mrow/><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:math>S/CO<mml:math xmlns:m. Polymer.DOI
Feng Miao, Li-Lai Wei, Min Xu, Xinlu Cheng, Zheng Wang, Shiquan Feng (2025). ReaxFF molecular dynamics investigation of hot spot under electric field in RDX embedded with carbon nanotube. Computational and Theoretical Chemistry.DOI
Yue Tang, Yipeng Wang, Hong Zhang, Pengfei Lu, Xinlu Cheng (2025). Strain and Composition Engineering of Excited-state Carrier Recombination Dynamics in GaAs/GaP and GaAs/AlAs Superlattices: Insights from Time-Domain Nonadiabatic Molecular Dynamics Simulations. Journal of Materials Chemistry A.DOI
Yue Tang, Hong Zhang, Xinlu Cheng, Yipeng Wang (2025). SnS2/Covalent Organic Frameworks S-scheme Heterostructures for Photocatalytic Water Splitting: Insights from Ground-state Properties and Nonadiabatic Excited-state Dynamics. Journal of Materials Chemistry A.DOI
Chang-Min Guo, Hong Zhang, Xin-Lu Cheng (2025). Study of vibrational excitation and dissociation processes in high-temperature N2-O2 state-to-state collisions based on neural network and kinetic simulation method. Acta Physica Sinica.DOI
Guosen Wang, Xia Huang, Chang-Min Guo, Chuanyu Zhang, Xin-Lu Cheng (2025). Unveiling
MgC2
reaction dynamics using a permutation-invariant-polynomial neural-network potential energy surface constructed via the trust region framework. Physical Review A.DOI
Sheng-Hai Zhu, Hong Zhang, Han Qin, Xin-Lu Cheng (2025). Theoretical study on pressure-induced phase transition behavior of realgar
<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi mathvariant="normal">A</mml:mi><mml:msub><mml:mi mathvariant="normal">s</mml:mi><mml:mn>4</mml:mn></mml:msub><mml:msub><mml:mi mathvariant="normal">S. Physical review B.DOI
Guosen Wang, Xia Huang, Chang-Min Guo, Hong Zhang, Chuanyu Zhang, Xin-Lu Cheng (2025). Dynamics Study of the CaC (X3∑-) + C(3Pg) → Ca+C2 (∑v) Reaction: Based on a Full-Dimensional Neural Network Potential Energy Surface of CaC2. Journal of Physical Chemistry A.DOI
Jia-Qi Li, Xin-Lu Cheng, Hong Zhang (2025). Strain-Driven Topological Phase Transition in the OsCl2 Ferrovalley Semiconductor. Journal of Physical Chemistry C.DOI
Xia Huang, Guosen Wang, Chang-Min Guo, Xin-Lu Cheng, Hong Zhang (2025). Reactive rate coefficients and machine learning predictions for O(3P) + C2(X1Σg+) collisions on an accurate PIP-NN potential energy surface. Journal of Chemical Physics.DOI
Jia-Rui Zhang, Hong Zhang, Xin-Lu Cheng (2025). State-specific dissociation dynamics on a global potential energy surface of N(4Su) + C2(a3Πu): Machine learning-driven molecular simulations. Journal of Chemical Physics.DOI
Kun Liu, Xin-Lu Cheng (2025). Investigation of PBT-AP Interactions in PBT-Based Solid Propellants: A Combined Density Functional Theory and Molecular Dynamics Study. Polymers.DOI
Han Zhang, Zi-Lin Chen, Huimin He, Qiuyan Lu, Hua-Dong Zeng, Xin-Lu Cheng (2025). Theoretical exploration of Orth-C14 as a potential candidate for the anode material of Li-ion batteries. Surfaces and Interfaces.DOI
Yue Tang, Xinlu Cheng, Yipeng Wang, Hong Zhang (2025). Curvature effect induced fast carrier recombination and phonon-assisted ultrafast intertube carrier relaxation in one-dimensional W X 2 / Mo Y 2 ( X , Y = S, Se) van der Waals heterostructures. Physical review. B./Physical review. B.DOI
Guosen Wang, Chuanyu Zhang, Xinlu Cheng, Hong Zhang (2024). Theoretical study of infrared and ultraviolet spectroscopy in SiP interstellar molecules. Monthly notices of the Royal Astronomical Society.DOI
Jia-Qi Li, Xinlu Cheng, Hong Zhang (2024). Ideal two-dimensional quantum spin Hall insulators MgA2Te4 (A = Ga, In) with Rashba spin splitting and tunable properties. Physical Chemistry, Chemical Physics - PCCP.DOI
Xue Chen, Xinlu Cheng (2024). Kinetic Study of Vibrational–Translational and Vibrational–Vibrational Transition Processes in Carbon Dioxide. Russian Journal of Physical Chemistry.DOI
Pengyu Wei, Guosen Wang, Xinlu Cheng (2024). Structure, and the laser cooling scheme for the XF− (X=Li, Na, K, Rb) molecule. Chemical Physics Letters.DOI
Hao Chen, Guosen Wang, Xinlu Cheng, Hong Zhang (2024). Theoretical Study on the Spectroscopic Properties and Line Intensities of the O2+ Cation. Journal of Physical Chemistry A.DOI
Yue Tang, Yipeng Wang, Xin-Lu Cheng, Hong Zhang (2024). Strain and Electric Field Engineering of G-ZnO/SnXY (X, Y = S, Se) S-Scheme Heterostructures for Photocatalyst and Electronic Device Applications: A Hybrid DFT Calculation. ACS Applied Materials and Interfaces.DOI
Chang-Min Guo, Hong Zhang, Xin-Lu Cheng (2024). Exhaustive State-to-State Cross Sections and Rate Coefficients for Inelastic N2-N2 Collisions using QCT Combined with Neural Network Models. Journal of Physical Chemistry A.DOI
Xia Huang, Xin-Lu Cheng (2024). State-to-state dynamics and machine learning predictions of inelastic and reactive O(3P) + CO(1∑+) collisions relevant to hypersonic flows. Journal of Chemical Physics.DOI
Sheng-Hai Zhu, Xin-Lu Cheng, Qi-Jun Liu, Zheng-Tang Liu (2024). Theoretical study on isostructural pressure-induced phase transition of solid ethane at extremely low temperature. Applied Physics Letters.DOI
Yao Su, Xin-Lu Cheng, Hong Zhang (2024). High-Throughput screening of TM1TM2/N6–1 (TM = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Mo) as effective electrocatalysts for nitrogen fixation. Molecular Catalysis.DOI
Xia Huang, Xin-Lu Cheng, Hong Zhang (2024). Rate coefficients for C and O2 reactive collisions relevant to interstellar clouds from QCT and machine learning. Journal of Chemical Physics.DOI
Changmin Guo, Hong Zhang, Xinlu Cheng (2024). Spacing-driven collapse of band gap and magnetic order in Sr3Ir2O7. Physica B Condensed Matter.DOI
Peng-Yu Wei, Chao-Wen Huang, Xin-Lu Cheng, Hong Zhang (2023). Low-energy inelastic electron scattering from carbon monoxide: Excitation and de-excitation of the X1Σ+, a3Π, a′3Σ+, A1Π, d3Δ, e3Σ−, I1Σ− and D1Δ electronic states. Chinese Physics B.DOI
Fu-Zhen Li, Xinlu Cheng, H. Zhang (2023). Core level excitation spectra of La and Mn ions in LaMnO3. Chinese Physics B.DOI
J. Chen, Xin-Lu Cheng (2023). Polyhedral silver clusters as single molecule ammonia sensor based on charge transfer-induced plasmon enhancement.DOI
Yue Tang, Yipeng Wang, Xinlu Cheng, Hong Zhang (2023). Single Vanadium Atom Achored on Sulfur-Doped Graphene as an Efficient Electrocatalyst toward the Nitrogen Reduction Reaction: A Computational View. Journal of Physical Chemistry C.DOI
Guosen Wang, Xinlu Cheng, Hong Zhang (2023). Theoretical Study on the Spectroscopic Properties and Line Intensity of Silicon Monosulfide Cation. Journal of Physical Chemistry A.DOI
Xia Huang, Xinlu Cheng (2023). The role of the sextet potential energy surface in O2 + N inelastic collision processes. Physical Chemistry, Chemical Physics - PCCP.DOI
Huanhuan Zhang, Huanhuan Zhang, Hong Zhang, Hong Zhang, Xinlu Cheng (2023). Non-equilibrium dissociation rate coefficient of N2 + N at high temperatures. Chemical Physics Letters.DOI
Kun-Ming Gu, Hong Zhang, Xinlu Cheng (2023). Exhaustive state-specific dissociation study of the N2(Σg+1)+N(S4) system using QCT combined with a neural network method. The Journal of Chemical Physics.DOI
Yaowen Long, Xinlu Cheng, Hong Zhang (2023). Hydrogen Evolution, Piezoelectricity, and Optical Properties of Monolayer Semimetal (α,β)–S2C2N2 and Janus (α,β)–SCN/CN. physica status solidi (RRL) - Rapid Research Letters.DOI
Meng Xie, Xinlu Cheng (2023). Rate coefficients for vibrational-translational transition processes of NO and CO from efficient forced harmonic oscillator model. Physica Scripta.DOI
Yaxin Liu, Hong Zhang, Xinlu Cheng (2023). Electrocatalytic nitrogen fixation performance of two-dimensional Metal-Organic Frameworks Cu3(C6O6) and TM/Cu3(C6O6) from first-principle study. Chemical Physics.DOI
Xia Huang, Kun-Ming Gu, Changmin Guo, Xinlu Cheng (2023). Dissociation cross sections and rates in O 2 + N collisions: molecular dynamics simulations combined with machine learning. Physical Chemistry Chemical Physics.DOI
Jiu-Huan Chen, Xinlu Cheng, Hong Zhang (2023). Real-time dynamic simulation of laser-induced N 2 dissociation on two-dimensional graphene sheets. Physical Chemistry Chemical Physics.DOI
Xuxu Guo, Xinlu Cheng, Hong Zhang (2023). Light-responsive organic polaritons from first principles. Physical Chemistry Chemical Physics.DOI
Jiaqi Li, Xinlu Cheng, Hong Zhang (2022). Theoretical study of M 6 X 2 and M 6 XX′ structure (M = Au, Ag; X,X′ = S, Se): Electronic and optical properties, ability of photocatalytic water splitting, and tunable properties under biaxial strain. Chinese Physics B.DOI
He Xian Su, Xinlu Cheng, Bridgette Cooper, Jonathan Tennyson, Hong Zhang (2022). Electron-impact high-lying N2− resonant states. Physical Review A.DOI
Xiaojuan Li, Xinlu Cheng, Hong Zhang (2022). Modeling of laser-pulse induced small water cluster-(H2O)N (N = 1-10) decomposition on suitable metal cluster catalysts. Physical Chemistry, Chemical Physics - PCCP.DOI
He Xian Su, Xinlu Cheng, Bridgette Cooper, Jonathan Tennyson, Hong Zhang (2022). Elastic and inelastic low-energy electron scattering from pyridine. The Journal of Chemical Physics.DOI
Zhenyu Wu, Xinlu Cheng, Hong Zhang (2022). Two-dimensional diamane-like Si2C(Ge)2H2 and Si2C(Ge)2H : Wide bandgap and bipolar magnetic semiconductors. Journal of Magnetism and Magnetic Materials.DOI
Huanhuan Zhang, Huanhuan Zhang, Hong Zhang, Hong Zhang, Xinlu Cheng (2022). Non-equilibrium dissociation rate coefficient of O2+O2 collision at high temperatures. High Energy Density Physics.DOI
Meiyan Wang, Xiaojuan Li, Lixiang Cen, Xinlu Cheng, Hong Zhang (2022). First-principles study on solid nitrogen under pressure. International Journal of Modern Physics B.DOI
Yi Wang, Xinlu Cheng, Hong Zhang (2022). Antisymmetric stretching vibration of sulfur dioxide and carbon disulfide modified by optical cavity. Journal of Molecular Structure.DOI
Huibin Ma, Xinlu Cheng, Junxia Cheng (2022). The systematic study of quenching rate coefficients of NO(X2Π) colliding by NO(A2Σ+) and N2(A3Σ+u, B3Πg). Chemical Physics Letters.DOI
Zhen Gao, Xinlu Cheng, Minjia Zhao (2022). Ab initio diffusion quantum Monte Carlo study of the structural and electronic properties of small Lithium-Chloride LinCl (0,1+) (n = 1–7) clusters. Computational and Theoretical Chemistry.DOI
Xiangyue Liu, Xinlu Cheng, Hong Zhang (2022). Insights into controllable electronic properties of 2D type-II Twin-Graphene/g-C3N4 and type-I Twin-Graphene/hBN vertical heterojunctions via external electric field and strain engineering. Physics Letters A.DOI
Zhao Chun-rong, Hong Zhang, Xinlu Cheng (2022). Spectroscopic study on the valence state of Fe in BiFeO3. Journal of Solid State Chemistry.DOI
Ting Zhang, Yuping Lu, Xinlu Cheng (2022). State-Specific Dynamic Study of the Exchange and Dissociation Reaction for O(3P) and O2($${}^{3}\Sigma _{g}^{ - }$$) Collision by Quasi-Classical Trajectory. Russian Journal of Physical Chemistry A.DOI
Xiang-Yue Liu, Huadong Zeng, Guangzhao Wang, Xinlu Cheng, Shengyuan A. Yang, Hong Zhang (2022). Out-of-plane dipole-modulated photogenerated carrier separation and recombination at Janus-MoSSe/MoS 2 van der Waals heterostructure interfaces: an ab initio time-domain study. Physical Chemistry Chemical Physics.DOI
Yaowen Long, Hong Zhang, Xinlu Cheng (2021). Stability, electronic structure, and optical properties of lead-free perovskite monolayer Cs3 B 2 X 9 (B = Sb, Bi; X = Cl, Br, I) and bilayer vertical heterostructure Cs3 B 2 X 9/Cs3 B2′ X 9(B,B′ = Sb, Bi; X = Cl, Br, I). Chinese Physics B.DOI
Xiaoqin Shu, Xinlu Cheng, Tong Liu, Hong Zhang (2021). First-principles study of plasmons in doped graphene nanostructures*. Chinese Physics B.DOI
Yan Wang, Xinlu Cheng (2021). State-to-State Transition Study of the Exchange Reaction for N(4S) and O2(X3Σg-) Collision by Quasi-Classical Trajectory. Journal of Physical Chemistry A.DOI
Lu Liu, Xinlu Cheng (2021). Lifetimes and intensities study for the γ and β systems of CN radicals extending to very high vibrational state. Computational and Theoretical Chemistry.DOI
Na Li, Hong Zhang, Xinlu Cheng (2021). Quantum mechanical investigation of N + N 2 collision: state-to-state non-reaction and exchange reaction probabilities and rate constants. Journal of Physics B Atomic Molecular and Optical Physics.DOI
Ya-Xin Wang, Hong Zhang, Xinlu Cheng (2021). Computational study on the reaction collisions for the state-to-state process of N(4S)+NO(2Π)→O(3P)+N2(X1Σ+g). Molecular Physics.DOI
Yueyue Kong, Hong Zhang, Xinlu Cheng (2021). Regulation of Nb3+, Sb3+ and V3+ doping on the photo-induced ferroelectricity of KTaO3. Physica B Condensed Matter.DOI
Yueyue Kong, Hong Zhang, Xinlu Cheng (2021). Modulation of Oxygen Vacancy on Midinfrared Light‐Induced Ferroelectricity of KTaO3. physica status solidi (b).DOI
He Xian Su, Xinlu Cheng, Hong Zhang, Jonathan Tennyson (2021). Electron collisions with molecular nitrogen in its ground and electronically excited states using the R-matrix method. Journal of Physics B Atomic Molecular and Optical Physics.DOI
Feng Miao, Hao Jiang, Xinlu Cheng (2021). Separation of C1/C3 binary organic gas mixtures via flexible nanoporous carbon molecular sieves: DFT calculations and MD simulations. Journal of Molecular Graphics and Modelling.DOI
Xia Huang, Hong Zhang, Xinlu Cheng (2021). Bandgaps in free‐standing monolayer TiO2 : Ab initio diffusion quantum Monte Carlo study. International Journal of Quantum Chemistry.DOI
Chao Ni, Xinlu Cheng (2021). Ab initio study of the second positive system of N2 at high temperature. Computational and Theoretical Chemistry.DOI
Xiaojuan Li, Xinlu Cheng, Hong Zhang (2021). Ab initio dynamics simulation of laser-induced photodissociation of phenol. Physical Chemistry Chemical Physics.DOI
Rui Tang, Yang Xu, Hong Zhang, Xinlu Cheng (2020). Quantum plasmons in the hybrid nanostructures of double vacancy defected graphene and metallic nanoarrays*. Chinese Physics B.DOI
Xiao-Long Tang, Xinlu Cheng, Hua-Liang Cao, Hua-Dong Zeng (2020). Optical properties of several ternary nanostructures*. Chinese Physics B.DOI
Tong Liu, Hong Zhang, Xinlu Cheng (2020). Insulator-metal transition in CaTiO3 quantum dots induced by ultrafast laser pulses*. Chinese Physics B.DOI
Xiang-Yue Liu, Huadong Zeng, Hong Zhang, Xinlu Cheng (2020). Tunable electronic properties of two-dimensional type-I 1T-SN2/hBN and type-II 1T-XN2/hBN (X = Se, Te) van der Waals heterostructures from first-principle study. Applied Surface Science.DOI
Huadong Zeng, Xiangyue Liu, Hong Zhang, Xinlu Cheng (2020). New theoretical insights into the photoinduced carrier transfer dynamics in WS 2 /WSe 2 van der Waals heterostructures. Physical Chemistry Chemical Physics.DOI
Changmin Guo, Hong Zhang, Xinlu Cheng (2020). Different magnetic responses induced by unequal oxygen vacancies in SrIrO3. Physica B Condensed Matter.DOI
Junxia Cheng, Hong Zhang, Xinlu Cheng, Jia Wang, Shenjiang Wu (2020). Theoretical study of the selective control of photoionization and photodissociation. Journal of Molecular Structure.DOI
Gai-Qin Yan, Xinlu Cheng, Hong Zhang (2020). Phase stability and mechanical response of tantalum nitrides to electronic excitation effect. Materials Research Express.DOI
Junxia Cheng, Hong Zhang, Xinlu Cheng, Jia Wang, Shenjiang Wu (2020). Theoretical study of transition spectra of TiO molecule. Journal of Molecular Spectroscopy.DOI
Bofeng Zhang, Hong Zhang, Jiahe Lin, Xinlu Cheng (2020). A time‐dependent density functional study on optical response in all‐inorganic lead‐halide perovskite nanostructures. International Journal of Quantum Chemistry.DOI
Hua-Liang Cao, Xinlu Cheng, Hong Zhang (2019). Beryllium carbide as diffusion barrier against Cu: First-principles study*. Chinese Physics B.DOI
倪超，程新路（2019）. 氮气的高温热力学性质研究. 《四川大学学报(自然科学版)》.
Junxia Cheng, Hong Zhang, Xinlu Cheng, Shenjiang Wu (2019). Selective control of photoassociation of alkaline earth dimers: A theoretical study. International Journal of Quantum Chemistry.DOI
Feng Miao, Xinlu Cheng (2019). Effect of electric field on polarization and decomposition of RDX molecular crystals: a ReaxFF molecular dynamics study. Journal of Molecular Modeling.DOI
Yuxiao Liu, Hong Zhang, Xinlu Cheng (2019). Sequential insulating-metal-insulating phase transition of NbO2 by doping photoexcited carrier. Computational Materials Science.DOI
MaoLin Yuan, Junxia Cheng, Xinlu Cheng (2019). Theoretical study of the ro-vibrational band of ground state for BaCl+ cation. Computational and Theoretical Chemistry.DOI
Xuegang Zhu, Xinlu Cheng (2019). Molecular dynamics study of tilt grain boundary evolution during the growth of beryllium thin films. Journal of Crystal Growth.DOI
Yafei Zhang, Xiangyu Han, Xinlu Cheng (2019). The high capacity hydrogen storage material of Y-doped B40: A theoretical study. Chemical Physics Letters.DOI
Feng Guo, Yushi Wen, Shiquan Feng, Xiaodong Li, Hengshuai Li, Shouxin Cui, Zhenrong Zhang, Haiquan Hu, Guiqing Zhang, Xinlu Cheng (2019). Intelligent-ReaxFF: Evaluating the reactive force field parameters with machine learning. Computational Materials Science.DOI
Xuegang Zhu, Xinlu Cheng (2019). Symmetric tilt grain boundary evolution during the growth of copper thin films: Molecular dynamics simulation. Physica B Condensed Matter.DOI
Shiquan Feng, Jianling Zhao, Yang Yang, Weibin Zhang, Junyu Li, Xinlu Cheng, Xinlu Cheng, Xuerui Cheng, Xuerui Cheng (2019). First principle study on electronic, thermophysical and optical properties of ScAl3C3 and UAl3C3 under high pressure. Journal of Materials Research and Technology.DOI
Gai-Qin Yan, Xinlu Cheng, Hong Zhang (2019). Kohn anomaly and van Hove singularity in IV B and V B group transition metals nitrides and carbides. Journal of Physics Condensed Matter.DOI
Shiquan Feng, Jianling Zhao, Yuling Su, Weibin Zhang, Xinlu Cheng (2019). Structural, electronic, thermophysical properties and bond stiffness of ternary ceramic ScAl3C3 and UAl3C3: Ab initio calculations. Materials Letters.DOI
Xiang-Yue Liu, Hong Zhang, Xinlu Cheng (2019). Tuning the Electronic and Magnetic Properties of In-Planar Graphene/Boron Nitride Heterostructure by Doping 3d Transition Metal Atom. The Journal of Physical Chemistry C.DOI
Zhen‐Yu Wu, Hong Zhang, Jiahe Lin, Jimin Zhao, Xinlu Cheng (2019). Hydrogenated C3N: Variable-bandgap stable structures and induced antiferromagnetic properties. Chemical Physics.DOI
Hao Jiang, Xinlu Cheng (2019). MD simulation of methane adsorption properties on pillared graphene bubble models. Journal of Molecular Modeling.DOI
Yafei Zhang, Xinlu Cheng (2019). The study of gas X (X=H2O, CH4, O2) adsorbed low density poly(4-methyl-1-pentene) foam by molecular dynamics simulations. Physica B Condensed Matter.DOI
Tong Liu, Hong Zhang, Xinlu Cheng (2019). Two phase transitions in PbZnO3 at high pressure and the theoretical study of plasmons properties of PbZnO3 quantum dots. Optics Express.DOI
Yoshiyuki Miyamoto, Hong Zhang, Xinlu Cheng, Ángel Rubio (2019). Ab initio simulation of laser-induced water decomposition close to carbon nanotubes. Physical review. B./Physical review. B.DOI
Bo Ma, Huadong Zeng, Xinlu Cheng, Chaoyang Zhang, Zhipeng Lu (2019). New insights into the microstructures and mechanical responses of large-scale colliding aluminum nanospheres. Computational Materials Science.DOI
Shimei Wu, Gai-Qin Yan, Xinlu Cheng (2019). First-principles investigation of the superconducting properties of thallium sulfide. Physica C Superconductivity.DOI
Nanlin He, Xinlu Cheng, Hong Zhang, Gai-Qin Yan, Jia Zhang (2018). First principles study of ceramic materials (IVB group carbides) under ultrafast laser irradiation. Chinese Physics B.DOI
Xiang-Yue Liu, Hong Zhang, Xin-Lu Cheng (2018). Effect of nickel segregation on CuΣ9 grain boundary undergone shear deformations.DOI
Xiang-Yue Liu, Hong Zhang, Xinlu Cheng (2018). Interaction between Dislocation and Twinning Boundary under Incremental Loading in α -Titanium. Chinese Physics Letters.DOI
Qin Zhang, Hong Zhang, Xinlu Cheng (2018). Highly stable two-dimensional graphene oxide: Electronic properties of its periodic structure and optical properties of its nanostructures. Chinese Physics B.DOI
Yuxiao Liu, Xinlu Cheng (2018). Modulation of the electronic properties of two-dimensional MoTe2/WSe2 heterostructure by electrical field. Physica E Low-dimensional Systems and Nanostructures.DOI
Yafei Zhang, Xinlu Cheng (2018). Hydrogen adsorption property of Na-decorated boron monolayer: A first principles investigation. Physica E Low-dimensional Systems and Nanostructures.DOI
Hao Jiang, Xinlu Cheng (2018). Simulations on methane uptake in tunable pillared porous graphene hybrid architectures. Journal of Molecular Graphics and Modelling.DOI
Yafei Zhang, Xinlu Cheng (2018). A novel hydrogen storage medium of Ca-coated B40: First principles study. International Journal of Hydrogen Energy.DOI
Jiu-Huan Chen, Xinlu Cheng, Hong Zhang (2018). Plasmon Excitation in BC3 Nanostructures from First Principles. Plasmonics.DOI
Shiquan Feng, Yang Yang, Peng Chen, Cui-Ming Tang, Xinlu Cheng (2018). A first-principles study of hypothetical Ti 4 AlB 3 and V 4 AlB 3 phases. Solid State Communications.DOI
Shiquan Feng, H. N. Li, B. M. Li, Xinlu Cheng (2018). A First-Principles Study of the Thermodynamic Properties of GaAs under Intense Electronic Excitation. Journal of the Korean Physical Society.DOI
Junxia Cheng, Hong Zhang, Xinlu Cheng (2018). Spectral Study of A1Π–X1Σ+ Transitions of CO Relevant to Interstellar Clouds. The Astrophysical Journal.DOI
Shiquan Feng, Yang Yang, Baoming Li, Junyu Li, Xinlu Cheng (2018). Theoretical investigation on elastic and thermal properties of layered ternary ceramic-Ti4AlN2.89 under high pressure. Materials Research Express.DOI
Jian Yang, Qiang Fan, Yingchun Ding, Xinlu Cheng (2018). Predicting thermoelectric performance of eco-friendly intermetallic compound p-type CaMgSi from first-principles investigation. Journal of Alloys and Compounds.DOI
Huadong Zeng, Xinlu Cheng, Chaoyang Zhang, Zhipeng Lu (2018). Responses of Core–Shell Al/Al 2 O 3 Nanoparticles to Heating: ReaxFF Molecular Dynamics Simulations. The Journal of Physical Chemistry C.DOI
Dahua Ren, Baoyan Xiang, Cheng Hu, Kai Qian, Xinlu Cheng (2018). The electronic and optical properties of amorphous silica with hydrogen defects by ab initio calculations. Journal of Semiconductors.DOI
Cui-Ming Tang, Xiao-Xu Chen, Xinlu Cheng, Chaoyang Zhang, Zhipeng Lu (2018). Ab initio molecular dynamics study of thermite reaction at Al and CuO nano-interfaces at different temperatures. Chemical Physics Letters.DOI
Yafei Zhang, Xinlu Cheng (2018). Hydrogen storage property of alkali and alkaline-earth metal atoms decorated C24 fullerene: A DFT study. Chemical Physics.DOI
Lele Li, Hong Zhang, Xinlu Cheng, Yoshiyuki Miyamoto (2018). First-principles studies on 3d transition metal atom adsorbed twin graphene. Applied Surface Science.DOI
Xiaodong Li, Xinlu Cheng (2018). Predicting the structural and electronic properties of two-dimensional single layer boron nitride sheets. Chemical Physics Letters.DOI
Jia Zhang, Xinlu Cheng, Nanlin He, Gaiqin Yan (2018). Lattice response to the relaxation of electronic pressure of ultrafast laser-irradiated copper and nickel nanofilms. Journal of Physics Condensed Matter.DOI
Meiyan Wang, Wei Wang, Min Ji, Xinlu Cheng (2018). Adsorption of phenol and hydrazine upon pristine and X-decorated (X = Sc, Ti, Cr and Mn) MoS2 monolayer. Applied Surface Science.DOI
Bofeng Zhang, Hong Zhang, Jiahe Lin, Xinlu Cheng (2018). First-principle study of seven allotropes of arsenene and antimonene: thermodynamic, electronic and optical properties. Physical Chemistry Chemical Physics.DOI
Xiaoqin Shu, Xinlu Cheng, Hong Zhang (2018). Plasmons in N-doped graphene nanostructures tuned by Au/Ag films: a time-dependent density functional theory study. Physical Chemistry Chemical Physics.DOI
Haijun Ji, Xiaofang Wang, Huiran Li, Zhiyuan Li, Xinlu Cheng (2018). A Molecular Dynamics Simulation of the Influence of Defect on the Melting of Amorphous Silica.DOI
Shi-Quan Feng, Ling-Li Wang, Xiao-Xu Jiang, Hai-Ning Li, Xin-Lu Cheng, L. Su (2017). High-pressure dynamic, thermodynamic properties, and hardness of CdP2.DOI
Hua-Dong Zeng, Zhi-Yang Zhu, Ji-Dong Zhang, Xin-Lu Cheng (2017). Diffusion and thermite reaction process of film-honeycomb Al/NiO nanothermite: Molecular dynamics simulations using ReaxFF reactive force field.DOI
徐阳，林家和，程新路（2017）. 单层磷化硼纳米结构中的量子等离激元激发. 《光散射学报》.
Hong Zhang, Yoshiyuki Miyamoto, Xinlu Cheng (2017). Detection of coherent electron dynamics in benzene and polycyclic aromatic hydrocarbons by two antiphase pulses: An ab initio study. Applied Physics Letters.DOI
Huadong Zeng, Xinlu Cheng, Wei Wang (2017). A first-principles study on adsorption behaviors of pristine and Li-decorated graphene sheets toward hydrazine molecules. Applied Surface Science.DOI
Ya‐Jun Liu, Xinlu Cheng, Hua‐Jun Chen, Junxia Cheng, Song Xiao-Shu (2017). A comment on “Ab initio study: the potential energy curves and ro-vibrational spectrum of low-lying excited states of HCl+ cation”. Molecular Physics.DOI
Jian Yang, Qiang Fan, Xinlu Cheng (2017). Prediction for electronic, vibrational and thermoelectric properties of chalcopyrite AgX(X=In,Ga)Te 2 : PBE + U approach. Royal Society Open Science.DOI
Yoshiyuki Miyamoto, Hong Zhang, Xinlu Cheng, Ángel Rubio (2017). Modeling of laser-pulse induced water decomposition on two-dimensional materials by simulations based on time-dependent density functional theory. Physical review. B./Physical review. B.DOI
Xia Liu, Xinlu Cheng, Yuping Lu (2017). Barrier effect of oxide on Cu permeation on Be surface. Physics Letters A.DOI
Jiahe Lin, Hong Zhang, Xinlu Cheng, Yoshiyuki Miyamoto (2017). Single-layer group IV-V and group V-IV-III-VI semiconductors: Structural stability, electronic structures, optical properties, and photocatalysis. Physical review. B./Physical review. B.DOI
Shiquan Feng, Xuerui Cheng, Xinlu Cheng, Jinsheng Yue, Junyu Li (2017). Theoretical Study on Electronic, Optical Properties and Hardness of Technetium Phosphides under High Pressure. Crystals.DOI
Yafei Zhang, Xinlu Cheng (2017). First-principles study of Li decorated coronene graphene. International Journal of Modern Physics B.DOI
Junxia Cheng, Hong Zhang, Xinlu Cheng (2017). Theoretical study of the structure and spectra for the γ and β systems of NO. Computational and Theoretical Chemistry.DOI
Junxia Cheng, Hong Zhang, Xinlu Cheng, Song Xiao-Shu (2017). Theoretical study of spectral parameters for the γ and β band systems of NO for atmosphere and high temperature. Molecular Physics.DOI
Yafei Zhang, Xinlu Cheng (2017). Hydrogen Storage on Li Coated BC3 Honeycomb Sheet. Chinese Journal of Chemistry.DOI
Lele Li, Hong Zhang, Xinlu Cheng (2017). The high hydrogen storage capacities of Li-decorated borophene. Computational Materials Science.DOI
Pingping Liu, Hong Zhang, Xinlu Cheng, Yongjian Tang (2017). Transition metal atom Fe, Co, Ni decorated B38 fullerene: Potential material for hydrogen storage. International Journal of Hydrogen Energy.DOI
Tong Liu, Hong Zhang, Xinlu Cheng, Yang Xu (2017). Coherent resonance of quantum plasmons in Stone–Wales defected graphene–silver nanowire hybrid system. Frontiers of Physics.DOI
Shiquan Feng, Yang Yang, Junyu Li, Xiao-Xu Jiang, Haining Li, Xinlu Cheng (2017). Pressure effect on the hardness of diamond and W2B5: First-principle calculations. Modern Physics Letters B.DOI
Shi-Jia Yuan, Hong Zhang, Xinlu Cheng (2017). Tunable Localized Surface Plasmon Resonances in a New Graphene-Like Si2BN’s Nanostructures. Plasmonics.DOI
Bo Ma, Feng Zhao, Xinlu Cheng, Feng Miao, Jidong Zhang (2017). The mechanical and thermal responses of colliding oxide-coated aluminum nanoparticles. Journal of Applied Physics.DOI
Jidong Zhang, Lili Zhang, Xinlu Cheng (2017). Theoretical studies of some bimolecular reactions during the decomposition of CH3NO2: reactions between NO2 and nine intermediates. Journal of Molecular Modeling.DOI
Yafei Zhang, Xinlu Cheng (2017). First-principles study of hydrogen storage on Li12F12 nano-cage. Chemical Physics Letters.DOI
Min Ji, Xinlu Cheng, Weidong Wu (2017). Al-doped graphene as an effective adsorber for some toxic derivatives of aromatic hydrocarbons. Journal of Theoretical and Computational Chemistry.DOI
Jinping Zhang, Yangyang Zhang, Er-Ping Wang, Cui-Ming Tang, Xinlu Cheng, Qiuhui Zhang (2016). Size effect in the melting and freezing behaviors of Al/Ti core-shell nanoparticles using molecular dynamics simulations. Chinese Physics B.DOI
Da-Hua Ren, Xin-Lu Cheng, Hong Zhang (2016). Photo-induced athermal phase transitions of HgX (X = S, Se, Te) by ab initio study.DOI
Shiquan Feng, Huaping Zang, Yongqiang Wang, Xinlu Cheng, Jinsheng Yue (2016). Ab initio investigation of photoinduced non-thermal phase transition in β -cristobalite. Chinese Physics B.DOI
Xiao-Xu Jiang, Guan‐Yu Chen, Yutong Li, Xinlu Cheng, Cui-Ming Tang (2016). Phase transition and chemical decomposition of liquid carbon dioxide and nitrogen mixture under extreme conditions. Chinese Physics B.DOI
Kaibiao Zhang, Hong Zhang, Xinlu Cheng (2016). Tunable localized surface plasmon resonances in one-dimensional h-BN/graphene/h-BN quantum-well structure. Chinese Physics B.DOI
Xiaoqin Shu, Hong Zhang, Xinlu Cheng, Yoshiyuki Miyamoto (2016). A TDDFT Investigation on Plasmons in Multilayer Graphene Nanostructures. Plasmonics.DOI
Li-Zhu Lin, Xinlu Cheng, Bo Ma (2016). Reaction characteristics and iron aluminides products analysis of planar interfacial Al/α-Fe2O3 nanolaminate. Computational Materials Science.DOI
Chao Ni, Junxia Cheng, Xinlu Cheng (2016). Ab initio calculations for the first-positive bands of N2. Journal of Molecular Spectroscopy.DOI
Pingping Liu, Hong Zhang, Xinlu Cheng, Yongjian Tang (2016). Ti-decorated B38 fullerene: A high capacity hydrogen storage material. International Journal of Hydrogen Energy.DOI
Pingping Liu, Hong Zhang, Xinlu Cheng, Yongjian Tang (2016). Hydrogen adsorption on Li-decorated BN analogs of γ-graphyne: A DFT study. Computational Materials Science.DOI
Shiquan Feng, Xiaodong Li, Lei Su, HaiNing Li, Hongyan Yang, Xinlu Cheng (2016). Ab initio study on structural, electronic properties, and hardness of re-doped W2B5. Solid State Communications.DOI
Jidong Zhang, Lihua Kang, Xinlu Cheng (2016). Theoretical Study of Mechanism and Kinetics of the Reaction of NO2 with s‐Triazine. Propellants Explosives Pyrotechnics.DOI
Hui Li, Hong Zhang, Xinlu Cheng (2016). The effect of temperature, defect and strain rate on the mechanical property of multi-layer graphene: Coarse-grained molecular dynamics study. Physica E Low-dimensional Systems and Nanostructures.DOI
Xiao-Xu Jiang, Guan‐Yu Chen, Xinlu Cheng, Yutong Li, Feng Guo (2016). Phase Transition and Chemical Decomposition of Liquid Oxygen and Nitrogen Mixture under High Pressures. The Journal of Physical Chemistry C.DOI
Gai-Qin Yan, Xinlu Cheng, Hong Zhang, Zhiyang Zhu, Dahua Ren (2016). Different effects of electronic excitation on metals and semiconductors. Physical review. B./Physical review. B.DOI
Ya‐Jun Liu, Xinlu Cheng, Huajun Cheng, Junxia Cheng, Song Xiao-Shu (2016). Ab initio study: the potential energy curves and ro-vibrational spectrum of low-lying excited states of HCl+ cation. Molecular Physics.DOI
Xiaoqin Shu, Hong Zhang, Xinlu Cheng, Yoshiyuki Miyamoto (2016). Tunable plasmons in few-layer nitrogen-doped graphene nanostructures: A time-dependent density functional theory study. Physical review. B./Physical review. B.DOI
Dahua Ren, Junxia Cheng, Xinlu Cheng (2016). Ab initio studies of Nb–N–S tri-doped TiO2 with enhanced visible light photocatalytic activity. Journal of Solid State Chemistry.DOI
Pingping Liu, Hong Zhang, Xinlu Cheng, Yongjian Tang (2016). External electric field: An effective way to prevent aggregation of Mg atoms on γ-graphyne for high hydrogen storage capacity. Applied Surface Science.DOI
Feng Guo, Hong Zhang, Hai-Quan Hu, Xin-Lu Cheng, Li-Yan Zhang (2015). Hugoniot curve calculation of nitromethane decomposition mixtures: A reactive force field molecular dynamics approach.DOI
Shi-Quan Feng, Jun-Yu Li, Xin-Lu Cheng (2015). The Structural, Dielectric, Lattice Dynamical and Thermodynamic Properties of Zinc-Blende CdX (X=S, Se, Te) from First-Principles Analysis.DOI
Hua-Jun Chen, Jie Wu, Hao Liu, Xin-Lu Cheng (2015). Electric dipole moment function and line intensities for the ground state of carbon monxide.DOI
Yan Hao, Hong Zhang, Xin-Lu Cheng (2015). Path integral Monte Carlo study of (H2)n@C70 (n = 1,2,3).DOI
Hui-Ran Li, Xin-Lu Cheng, Hong Zhang, Feng Zhao (2015). Influences of neutral oxygen vacancies and centers on α-quartz.DOI
Dahua Ren, Hui-Ran Li, Xinlu Cheng (2015). Tailoring the electronic and optical properties of anatase TiO2 by (S, Nb) co-doping from a DFT plus U calculation. Solid State Communications.DOI
Zhi-Yang Zhu, Bo Ma, Cui-Ming Tang, Xinlu Cheng (2015). Molecular dynamic simulation of thermite reaction of Al nanosphere/Fe2O3 nanotube. Physics Letters A.DOI
Zhengrong Zhang, Xinlu Cheng, Huifang Li, Ting Song, Fen Guo, Zi‐Jiang Liu, Jianhong Chen (2015). Molecular-dynamics simulations of hillocks induced by highly-charged Ar+, Xe+ ions impact on HOPG surface. Nuclear Instruments and Methods in Physics Research Section B Beam Interactions with Materials and Atoms.DOI
Shiquan Feng, Feng Guo, Junyu Li, Yongqiang Wang, Lamei Zhang, Xinlu Cheng (2015). Theoretical investigations of physical stability, electronic properties and hardness of transition-metal tungsten borides WB (x= 2.5, 3). Chemical Physics Letters.DOI
Hao Jiang, Xinlu Cheng, Hong Zhang, Yongjian Tang, Chenxu Zhao (2015). Molecular dynamic simulation of high-quality hydrogen storage in pillared bilayer graphene bubble structure. Computational and Theoretical Chemistry.DOI
Minghui Wang, Xinlu Cheng, Dahua Ren, Hong Zhang, Yongjian Tang (2015). Ab initio study of the structures and hydrogen storage capacity of ( H 2)n CH 4 compound. Modern Physics Letters B.DOI
Jiahe Lin, Hong Zhang, Xinlu Cheng (2015). First-principle study on the optical response of phosphorene. Frontiers of Physics.DOI
Lili Wang, Hong Zhang, Xinlu Cheng (2015). First-principles studies on K-promoted porous iron oxide catalysts. Computational Condensed Matter.DOI
Yang Cheng, Dahua Ren, Hong Zhang, Xinlu Cheng (2015). First-principle study of the structural, electronic and optical properties of defected amorphous silica. Journal of Non-Crystalline Solids.DOI
Feng Guo, Hong Zhang, Chaoyang Zhang, Xinlu Cheng, Haiquan Hu (2015). Effect of electronic excitation to intermolecular proton transfer in bulk nitromethane: Tuned parameter SCC-DFTB and first principles study. Journal of Theoretical and Computational Chemistry.DOI
Jidong Zhang, Lihua Kang, Xinlu Cheng (2015). Theoretical study of the reaction mechanism of CH3NO2 with NO2, NO and CO: the bimolecular reactions that cannot be ignored. Journal of Molecular Modeling.DOI
Hong Zhang, Yoshiyuki Miyamoto, Xinlu Cheng, Ángel Rubio (2015). Optical field terahertz amplitude modulation by graphene nanoribbons. Nanoscale.DOI
Jian-Bang Wu, Xinlu Cheng, Hong Zhang, Zhengwei Xiong (2014). First-principles study of structural, electronic and optical properties of ZnF 2. Chinese Physics B.DOI
方玉凤，程新路，张朝阳，周阳（2014）. 石墨烯基炸药传感器的研究进展. 《含能材料》.
Dahua Ren, Xinyou An, Xinlu Cheng, Xuan Luo, R. Yang, Zhen Zahng, Weidong Wu (2014). Phase transition and elastic properties of NbN under hydrostatic pressure. Journal of Wuhan University of Technology-Mater Sci Ed.DOI
李双燕，程新路（2014）. HMX分子构象转变机理的理论研究. 《四川大学学报(自然科学版)》.
李贞丽，安辛友，程新路，王雪敏，张红，彭丽萍，吴卫东 (2014). First-principles study of the electronic structure and optical properties of cubic Perovskite NaMgF3. Chinese Physics B.
Zhenli Li, Xinlu Cheng (2014). Mechanical and thermodynamic properties of cubic YH 2 under high pressure: Prediction from first-principles study. Chinese Physics B.DOI
Feng Guo, Hong Zhang, Hai-Quan Hu, Xin-Lu Cheng (2014). Effects of hydrogen bonds on solid state TATB, RDX, and DATB under high pressures.DOI
Jidong Zhang, Xinlu Cheng (2014). Theoretical investigations of structural, elastic and electronic properties of M2N3 (M=Zr, Hf, W and Re) with U2S3 structure. Computational Materials Science.DOI
Junxia Cheng, Huajun Chen, Xijuan Zhu, Xinlu Cheng (2014). Theoretical study of the ro-vibrational spectrum of CaO molecule in its two X1Σ+ and A1Σ+ states. Journal of Molecular Structure.DOI
Hui-Ran Li, Dahua Ren, Xinlu Cheng (2014). The theoretical investigation of the β-crystobalite structure under the effect of electric field. Computational Materials Science.DOI
Hao Jiang, Xinlu Cheng, Hong Zhang, Yongjian Tang, Jun Wang (2014). Molecular dynamic investigations of hydrogen storage efficiency of graphene sheets with the bubble structure. Structural Chemistry.DOI
Z. Zhang, Jin Hua Huang, Feng Geng, Xin Zhou, Shiquan Feng, Xinlu Cheng, Xiaodong Jiang, Weidong Wu, Wanguo Zheng, Yongjian Tang (2014). Absorption and luminescence spectroscopy of fused silica by multiple pulses irradiation at 355 nm. Optik.DOI
Yang Li, Hong Zhang, Da-Wei Yan, Haifeng Yin, Xinlu Cheng (2014). Secondary plasmon resonance in graphene nanostructures. Frontiers of Physics.DOI
Huajun Chen, Xinlu Cheng, Hao Liu, Jie Wu (2014). Studies on the electric dipole moment function and line parameters for high overtone bands of NO. Journal of Quantitative Spectroscopy and Radiative Transfer.DOI
Hui-Ran Li, Xinlu Cheng, Feng Qi Zhao (2014). A study of Aln (n=5, 6) cluster bonding with some intermediate products of energetic materials. Computational and Theoretical Chemistry.DOI
Xiaodong Li, Jinghua Guo, Hong Zhang, Xinlu Cheng, Xiuying Liu (2014). Design of 3D 1,3,5,7-tetraphenyladamantane-based covalent organic frameworks as hydrogen storage materials. RSC Advances.DOI
Wen-Xia Niu, Hong Zhang, Min Gong, Xin-Lu Cheng (2013). First-principles study of Ar adsorptions on the (111) surfaces of Pd, Pt, Cu, and Rh.DOI
Chun-Te Peng, Hong Zhang, Xin-Lu Cheng (2013). Path Integral Monte Carlo Study of X@C50 [X=H2, He, Ne, Ar].DOI
Zhang Weibin, Weidong Wu, Xueming Wang, Xinlu Cheng, Yan Dawei, Changle Shen, Peng Liping, Wang Yu-ying, Bai Li (2013). The investigation of NbO 2 and Nb 2 O 5 electronic structure by XPS, UPS and first principles methods. Surface and Interface Analysis.DOI
Juan Ren, Hong Zhang, Xinlu Cheng (2013). Grand canonical Monte Carlo simulation of isotherm for hydrogen adsorption on nanoporous LiBH4. Computational Materials Science.DOI
Shiquan Feng, Jianling Zhao, Xinlu Cheng, Hong Zhang (2013). Theoretical calculation on electronic excitation and compression effect in tungsten. Physica B Condensed Matter.DOI
Shiquan Feng, Jianling Zhao, Xinlu Cheng (2013). A first principles study of the lattice stability of diamond-structure semiconductors under intense laser irradiation. Journal of Applied Physics.DOI
Jinghua Guo, Hong Zhang, Yongjian Tang, Xinlu Cheng (2013). Hydrogen spillover mechanism on covalent organic frameworks as investigated by ab initio density functional calculation. Physical Chemistry Chemical Physics.DOI
Zhengrong Zhang, Xinlu Cheng, Huifang Li, Hong Zhang, Zi‐Jiang Liu (2013). Inner-shell filling and X-ray emission of Ar17+ ion in grazing incidence on an Al (111) surface. Canadian Journal of Physics.DOI
Zhen Zhang, Jin Hua Huang, Feng Geng, Xinda Zhou, Shiquan Feng, Xinlu Cheng, Xiaolong Jiang, Weidong Wu, Wanguo Zheng, Yongjian Tang (2013). Transient absorption and luminescence spectra of K9 glass at sub-damage site by ultraviolet laser irradiation. Nuclear Instruments and Methods in Physics Research Section B Beam Interactions with Materials and Atoms.DOI
Huajun Chen, Xinlu Cheng, Cuiming Tang, Hao Liu, Jie Wu (2013). WITHDRAWN: Studies on electric dipole moment function and line parameters for high overtone bands of NO. Journal of Quantitative Spectroscopy and Radiative Transfer.DOI
Zhen Zhang, Feng Geng, Jin Hua Huang, Xinda Zhou, Shiquan Feng, Xinlu Cheng, Xiaolong Jiang, Weidong Wu, Wanguo Zheng, Yongjian Tang (2013). Spectral and temporal characteristics of air-plasma continuum generated by nanosecond laser at 355nm. Optics & Laser Technology.DOI
Huajun Chen, Xinlu Cheng, Hao Liu, Jie Wu, Cuiming Tang (2013). WITHDRAWN: The accurate transition dipole moment and line intensities of NO(X2Π) based on averaged quadratic coupled-cluster calculations. Journal of Molecular Spectroscopy.DOI
Xinlu Cheng, Jinping Zhang, Hong Zhang, Feng Zhao (2013). Molecular dynamics simulations on the melting, crystallization, and energetic reaction behaviors of Al/Cu core-shell nanoparticles. Journal of Applied Physics.DOI
Zaixiu Yang, Lin Tang, Aimin Guo, Xinlu Cheng, Zhenxia Zhu, Xiude Yang (2013). Origin of c-axis ultraincompressibility of Zr2InC above 70 GPa via first-principles. Journal of Applied Physics.DOI
Yuping Lu, Duanwei He, Fang Peng, Xinlu Cheng (2013). The mystery of abnormally large volume of PbCrO3 with a structurally consistent Hubbard U from first-principles. The European Physical Journal B.DOI
Shiquan Feng, Jianling Zhao, Xinlu Cheng, Hong Zhang (2013). Ab initio calculation of the thermodynamic properties of InSb under intense laser irradiation. Journal of Applied Physics.DOI
Zhenqing Yang, Jinhua Li, R.F. Linghu, Xiao Shu Song, Xinlu Cheng, X.D. Yang (2013). Electronic and phononic properties of V2AlC via first principles. Canadian Journal of Physics.DOI
Zhenqing Yang, Jinhua Li, R.F. Linghu, Xinlu Cheng, X.D. Yang (2013). First-principle investigations on the structural dynamics of Ti2GaN. Journal of Alloys and Compounds.DOI
HUAILONG WANG, Xinlu Cheng, Hong Zhang, Yongjian Tang (2013). VERY HIGH HYDROGEN STORAGE CAPACITY OF AL-ADSORBED SINGLE-WALLED CARBON NANOTUBE (SWCNT): MULTI-LAYERED STRUCTURE OF HYDROGEN MOLECULES. International Journal of Modern Physics B.DOI
Zhen Zhang, Jin Hua Huang, Feng Geng, Xiaoyan Zhou, Shiquan Feng, Dahua Ren, Xinlu Cheng, Xiaodong Jiang, Weidong Wu, Wanguo Zheng, Yongjian Tang (2013). Fluorescence and Raman spectra on surface of K9 glass by high fluence ultraviolet laser irradiation at 355nm. Optics Communications.DOI
Yang Ze-Jin, Jin Li, Rong-Feng Linghu, Song Xiao-Shu, Xinlu Cheng, Zhu Zheng-He, Yang Xiang-Dong (2013). Equation of state and electronic properties of Cr2GeC via first-principles. The European Physical Journal B.DOI
Yang Ze-Jin, Qiang Liu, Jin Li, Zhao Wang, Aimin Guo, RongFeng Linghu, Xinlu Cheng, Yang Xiang-Dong (2013). Lattice instability of V2AlC at high pressure. Science China Physics Mechanics and Astronomy.DOI
Juan Ren, Hong Zhang, Xinlu Cheng (2013). Electronic and magnetic properties of all 3d transition‐metal‐doped ZnO monolayers. International Journal of Quantum Chemistry.DOI
Haifeng Yin, Hong Zhang, Xinlu Cheng (2013). Plasmon resonances and the plasmon-induced field enhancement in nanoring dimers. Journal of Applied Physics.DOI
Juan Ren, Hong Zhang, Xinlu Cheng (2013). First-Principles Study of Hydrogen Binding Property in Alkaline-Earth (Be, Mg, Ca) Metal-Doped Closo-Boranes. Chinese Physics Letters.DOI
Jidong Zhang, Haifeng Wang, Xinying Xue, Yanwen Zhang, Xinlu Cheng (2012). Theoretical study on the reaction mechanisms of HXCN (X=1,2) with nitrate radical. Chemical Physics.DOI
Jidong Zhang, Xinlu Cheng (2012). Theoretical prediction of the reaction of s-triazine with nitrate radical: A new possible route to generate oxy-s-triazine. The Journal of Chemical Physics.DOI
Zhen Zhang, Hongjie Liu, Jin Hua Huang, Xiaoyan Zhou, Dahua Ren, Xinlu Cheng, Xiaodong Jiang, Weidong Wu, Wanguo Zheng (2012). Residual stress near cracks of K9 and fused silica under 1064 nm nanosecond laser irradiation. Optical Engineering.DOI
Jinghua Guo, Hong Zhang, Min Gong, Xinlu Cheng (2012). Ca2+- and Mg2+-doped covalent organic frameworks exhibiting high hydrogen and acetylene storage. Structural Chemistry.DOI
Dandan Liu, Hong Zhang, Xinlu Cheng (2012). Plasmon resonances and electron transport in linear sodium atomic chains. Journal of Applied Physics.DOI
Feng Guo, Xinlu Cheng, Hong Zhang (2012). ReaxFF Molecular Dynamics Study of Initial Mechanism of JP-10 Combustion. Combustion Science and Technology.DOI
Guan‐Yu Chen, Xiao-Xu Jiang, Xinlu Cheng, Hong Zhang (2012). Phase transition and chemical decomposition of shocked CO–N2 mixture. The Journal of Chemical Physics.DOI
Jidong Zhang, Xinlu Cheng, Dehua Li (2012). The pressure effect on the electronic and optical properties of Re3N: first-principles calculations. Journal of Materials Science.DOI
Weibin Zhang, Weidong Wu, Xinlu Cheng, Xuemin Wang, Haiping Wang, Xinyou An (2012). H2 ADSORPTION ON LiB (001) SURFACE: A FIRST PRINCIPLES CALCULATION. Journal of Theoretical and Computational Chemistry.DOI
Z.R. Zhang, Xinlu Cheng, H.F. Li, Zi‐Jiang Liu, Xiao Wei Sun (2012). Calculation and evaluation of energy levels and radiative rates for 2 s 2 2 p 6 – 2 s 2 p 6 n p and 2 s 2 2 p 6 – 2 s 2 2 p 5 n d ( 4 ≤ n ≤ 20 ) transitions in Cu XX. Atomic Data and Nuclear Data Tables.DOI
Jidong Zhang, Zhendong Yu, Xinlu Cheng, Dehua Li (2012). Theoretical investigations of elastic and thermodynamic properties of hexagonal Re3N. Computational Materials Science.DOI
Yang Ze-Jin, Yundong Guo, Rong-Feng Linghu, Xinlu Cheng, Yang Xiang-Dong (2012). First-principles investigation on the elastic stability and thermodynamic properties of Ti2SC. Chinese Physics B.DOI
Zhenqing Yang, Jinhua Li, R.F. Linghu, Xinlu Cheng, Yang Xiang-Dong (2012). Optical and electronic properties of RuO2 from first principles. Canadian Journal of Physics.DOI
Feng Guo, Xinlu Cheng, Hong Zhang (2012). Reactive Molecular Dynamics Simulation of Solid Nitromethane Impact on (010) Surfaces Induced and Nonimpact Thermal Decomposition. The Journal of Physical Chemistry A.DOI
Xiaodong Li, Hong Zhang, Yongjian Tang, Xinlu Cheng (2012). Organometallic‐complex‐grafted adamantane as novel hydrogen‐storage material: A first principles computation. physica status solidi (b).DOI
Hui-Ran Li, Xinlu Cheng, Hong Zhang (2012). Diffusion Monte Carlo Study of Bond Dissociation Energies for BH2, B(OH)2, BCl2, and BCl. Chinese Journal of Chemical Physics.DOI
Xiaodong Li, Hong Zhang, Yongjian Tang, Xinlu Cheng (2012). GCMC investigation into adamantane-based aromatic frameworks with diamond-like structure as high-capacity hydrogen storage materials. Physical Chemistry Chemical Physics.DOI
张正荣，Xinlu Cheng，Zi‐Jiang Liu，杨建会，Huifang Li (2012). Theoretical study on 2s2p6np Rydberg states of Cu19+ion. Chinese Physics B.DOI
Xiao-Dong Li, Yong-Jian Tang, Xin-Lu Cheng, Hong Zhang (2011). Density Functional Theory and Grand Canonical Monte Carlo Simulations of the Hydrogen Storage Properties of Partially Truncated and Open Cage C 60 Fullerenes.DOI
Cheng Feng, Xin-Lu Cheng, Hong Zhang (2011). Superfluidity and quantum localization of para-H2 clusters and ortho-D2 clusters.DOI
H. Zang, Wen-Fan Li, Rong-Feng Ling-Hu, Xin-Lu Cheng, Xiang-Dong Yang (2011). The influence of isotope substitution of neon atom on the integral cross sections of rotational excitation in Ne—Na2 collisions.DOI
Xiao-Xu Jiang, Xinlu Cheng, Guanyu Chen, Hong Zhang (2011). Diffusion monte carlo study of the hydrogen molecules adsorbed on C4H3Li. International Journal of Quantum Chemistry.DOI
Xiao Ling Zhu, Hong Zhang, Xinlu Cheng (2011). THEORETICAL STUDY OF THE BAND GAP OF SrSe AND SrTe IN GW APPROXIMATION. Modern Physics Letters B.DOI
Jidong Zhang, Xinlu Cheng, Dehua Li (2011). First-principles study of the elastic and thermodynamic properties of HfB2 with AlB2 structure under high pressure. Journal of Alloys and Compounds.DOI
Xinfang Su, Jinghua Wei, Wei Huang, Xinlu Cheng (2011). Theoretical investigation on heats of formation for derivatives of 1,2,4-triazole.DOI
Shiquan Feng, Xinlu Cheng (2011). First-principles investigation on metal tantalum under conditions of electronic excitation. Computational Materials Science.DOI
Jinping Zhang, Xinlu Cheng, Hong Zhang, Yang Xiang-Dong (2011). Spectroscopic investigations on NO + ( X 1 Σ + , a 3 Σ + , A 1 Π) ion using multi-reference configuration interaction method and correlation-consistent sextuple basis set augmented with diffuse functions. Chinese Physics B.DOI
Jinping Zhang, Xinlu Cheng, Yang Xiang-Dong (2011). Density functional calculations for Ni adsorption on Al(110). Physica B Condensed Matter.DOI
Yang Ze-Jin, Qing-He Gao, Jin Li, Rong-Feng Linghu, Yundong Guo, Xinlu Cheng, Zhu Zheng-He, Yang Xiang-Dong (2011). The structure and the potential energy function of AlSO(CS,X2A″). Chinese Physics B.DOI
Jidong Zhang, Xinlu Cheng, Dehua Li (2011). Optical properties of superhard BC5: First-principles calculations. Physica B Condensed Matter.DOI
Jidong Zhang, Xinlu Cheng (2011). High-pressure structural and electronic behaviors of superhard BC5: Density functional calculations. Computational Materials Science.DOI
Jun Hai Zhao, Hui Juan Zeng, Xinlu Cheng (2011). Bond dissociation energies for removal of the hydroxyl group in some alcohols from quantum chemical calculations. International Journal of Quantum Chemistry.DOI
Shiquan Feng, Xinlu Cheng (2011). Theoretical study on electronic properties and pressure-induced phase transition in β-CdP2. Computational and Theoretical Chemistry.DOI
Fang Chen, Xinlu Cheng (2011). A first‐principles investigation of the hydrogen bond interaction and the sensitive characters in cis‐1,3,4,6‐tetranitrooctahydroimidazo‐[4,5‐d]imidazole. International Journal of Quantum Chemistry.DOI
Shiquan Feng, Weidong Wu, Xinlu Cheng (2011). Theoretical study on the interaction between C3 molecular wires and nanotubes. physica status solidi (b).DOI
Zuo Li, Pu Wang, Haihua Chen, Xinlu Cheng (2011). Structural, electronic and thermodynamic properties of cubic Zn3N2 under high pressure from first-principles calculations. Physica B Condensed Matter.DOI
Xinlu Cheng (2011). Development of the Dual-Source Ultrasonic Spray Pyrolysis Instrument. Research and Exploration in Laboratory.
Xinlu Cheng (2011). Theoretical calculation of the spectrum in the range of 0.47nm～0.525nm for Ne-like Rb using SOSA model. jOURNAL OF southwest University for Nationalities.
Xing-Wen Zhao, Xin-Lu Cheng, Hong Zhang（2010）. 液态 4 He系统对关联函数的路径积分蒙特卡罗模拟.
Jian-Hui Yang, Hong Zhang, Xin-Lu Cheng (2010). The KLL dielectronic recombination processes for highly charged krypton, iodine and barium ions.DOI
Qiang LIU, Xinlu Cheng, ZeJin YANG, Dehua Li (2010). Effects of Zr doping on electronic structures and optical properties of anatase TiO2. Zhongguo kexue. Wulixue Lixue Tianwenxue.DOI
Hong Zhang, Xinlu Cheng, Simone Chiesa (2010). Quantum Monte Carlo calculations of bond dissociation energies for some nitro and amino molecules. International Journal of Quantum Chemistry.DOI
Jidong Zhang, Xinlu Cheng, Dehua Li (2010). First-principles calculations of structural, elastic and electronic properties of TaB2 with AlB2 structure under high pressure. Computational Materials Science.DOI
Chunyan Zhi, Xinlu Cheng, Feng Zhao (2010). The Correlation between Electric Spark Sensitivity of Polynitroaromatic Compounds and Their Molecular Electronic Properties. Propellants Explosives Pyrotechnics.DOI
Wenju Zhang, Weidong Wu, Xinlu Cheng (2010). First-principles study of phase transition and thermodynamic properties of InP. Physica B Condensed Matter.DOI
Qiu-Xia Bao, Hong Kui Zhang, Shiwu Gao, Xiaodong Li, Xinlu Cheng (2010). Hydrogen adsorption on Ti containing organometallic structures grafted on silsesquioxanes. Structural Chemistry.DOI
Jidong Zhang, Xinlu Cheng, Feng Qi Zhao (2010). Quantum Chemical Study on the Interactions of NO3 with RDX and Four Decomposition Intermediates. Propellants Explosives Pyrotechnics.DOI
Fang Chen, Hong Zhang, Feng Zhao, Chuanmin Meng, Xinlu Cheng (2010). A first-principles investigation into the hydrogen bond interaction in β-HMX. Science in China. Series G, Physics, mechanics & astronomy/Science in China. Series G, Physics, Mechanics & Astronomy.DOI
Zuo Li, Xinlu Cheng, Jiang Wang, Hai-hua Chen (2010). Theoretical Study of Interaction Between S2 and SiHx(x= 1, 2, 3) in Porous Silicon. Chinese Journal of Chemical Physics.DOI
Jidong Zhang, Xinlu Cheng (2010). The predicted structural and electronic properties of HfB2 under high pressure: First-principles calculations. Physica B Condensed Matter.DOI
Jiaqing Li, Hong Zhang, Xinlu Cheng, Dehua Li (2010). First-principles study of the structural and electronic properties of VB2 under high pressure. Physica B Condensed Matter.DOI
Feng Guo, Hong Zhang, Xinlu Cheng (2010). MOLECULAR DYNAMIC SIMULATIONS OF SOLID NITROMETHANE UNDER HIGH PRESSURES. Journal of Theoretical and Computational Chemistry.DOI
Junwei Yang, Xinlu Cheng, B L Deng (2010). Detailed level-by-level study of dielectronic recombination for Ne-like gold. Physica Scripta.DOI
Hongzhi Fu, Zhiguo Zhao, WenFang Liu, Feng Peng, Tao Gao, Xinlu Cheng (2009). Ab initio calculations of elastic constants and thermodynamic properties of γTiAl under high pressures. Intermetallics.DOI
Yanfang Li, Xiao‐Yu Kuang, Sujuan Wang, Xinlu Cheng, Mei-Ling Duan (2009). Theoretical study of electron paramagnetic resonance spectra and local structure of trigonal [Cr(H2 O)6 ]3+ complex in GASH:Cr3+ and AlCl3 · 6H2 O:Cr3+ systems at different temperatures. physica status solidi (b).DOI
Qin-Xue Guo, Wing-Keung Kwan, Xinlu Cheng, Hong Zhang (2009). First-principles study of the structural and electronic properties of the cubic Zr3 N4 under high pressure. physica status solidi (b).DOI
Haikuan Wu, Xinlu Cheng, Cui-E Hu, Ping Zhou (2009). The structure and thermodynamic properties of zinc oxide with wurtzite and rocksalt structure under high pressures. Physica B Condensed Matter.DOI
Feng Peng, Ligang Han, Hongzhi Fu, Xinlu Cheng (2009). First‐principles calculations on elasticity and the thermodynamic properties of TaC under pressure. physica status solidi (b).DOI
Xiaoyu Huang, Xinlu Cheng, Fan Chao-lei, Qiong Chen, Xiaoli Yuan (2009). Molecular Dynamics Simulations for Melting Temperatures of SrF2 and BaF2. Chinese Journal of Chemical Physics.DOI
Jun Hai Zhao, Dahai Xu, Kunshi Zhang, Xinlu Cheng (2009). Quantum chemical study of C–SH bond dissociation energies for some thiol compounds. Journal of Molecular Structure THEOCHEM.DOI
Chun-ri Yu, Yang Xiang-Dong, Xinlu Cheng (2009). Inelastic partial cross sections for scattering of HF by neon. Science in China. Series G, Physics, mechanics & astronomy/Science in China. Series G, Physics, Mechanics & Astronomy.DOI
Xinlu Cheng, Fangfang Dong, Chun-ri Yu (2009). Bond covalency and electronic structure of CaB2O4(III) crystal. Structural Chemistry.DOI
Hong Zhang, Frankie Cheung, Feng Zhao, Xinlu Cheng (2009). Band gaps and the possible effect on impact sensitivity for some nitro aromatic explosive materials. International Journal of Quantum Chemistry.DOI
Hong Zhang, Jin-Yi Tang, Xin-Lu Cheng (2008). Structural, Electronic Properties and Chemical Bonding of Borate Li4CaB2O6 under High Pressure: an Ab Initio Investigation.DOI
Qilei Li, Hong Zhang, Xinlu Cheng (2008). A DFT study on the electronic structure for iridium nitride under high pressure. Structural Chemistry.DOI
Xiaoli Yuan, Xinlu Cheng, Xinfang Su (2008). Effect of ring annelation on cations [M = H+, Li+, Na+, K+, Be2+, Mg2+, and Ca2+]…benzene interaction: A density functional theory investigation. International Journal of Quantum Chemistry.DOI
Feng Peng, Dong Chen, Hongzhi Fu, Xinlu Cheng (2008). Phase transition and elasticity of CdO under pressure. physica status solidi (b).DOI
Xinfang Su, Xinlu Cheng, Suhong Ge (2008). Theoretical investigation on structure and properties of 2,4,5-trinitroimidazole and its three derivatives. Journal of Molecular Structure THEOCHEM.DOI
Chao‐Lei Fan, Xinlu Cheng, Hong Zhang (2008). First‐principles study of the structural and electronic properties of the α modification of zinc diphosphide. physica status solidi (b).DOI
Hong Zhang, Lian‐Jun Xu, Fu‐Chun Zhang, Xinlu Cheng, An Guangwen (2008). First principles study on the structure and electronic properties of 2‐nitrimino‐1‐nitroimidazolidine. International Journal of Quantum Chemistry.DOI
Xiao‐Hong Li, Tang Zheng-Xin, Abraham F. Jalbout, Xianzhou Zhang, Xinlu Cheng (2008). THEORETICAL STUDIES ON BOND DISSOCIATION ENERGIES FOR SOME THIOL COMPOUNDS BY DENSITRY FUNCTIONAL THEORY AND CBS-Q METHOD. Journal of Theoretical and Computational Chemistry.DOI
Feng Peng, Dong Chen, Hongzhi Fu, Xinlu Cheng (2008). The phase transition and the elastic and thermodynamic properties of AlN: First principles. Physica B Condensed Matter.DOI
Feng Peng, Yunxia Han, Hongzhi Fu, Xinlu Cheng (2008). Phase transition, and elastic and thermodynamic properties of InN derived from first‐principles and the quasi‐harmonic Debye model. physica status solidi (b).DOI
Hongzhi Fu, Dehua Li, Feng Peng, Tao Gao, Xinlu Cheng (2008). Ab initio calculations of elastic constants and thermodynamic properties of NiAl under high pressures. Computational Materials Science.DOI
Hongzhi Fu, Dehua Li, Feng Peng, Tao Gao, Xinlu Cheng (2008). Structural and elastic properties of γTiAl under high pressure from electronic structure calculations. Journal of Alloys and Compounds.DOI
An Guangwen, Hong Zhang, Xinlu Cheng, Quan-Lu Zhuo, Yi-Chao Lv (2008). Electronic structure and hydrogen bond in the crystal of paracetamol drugs. Structural Chemistry.DOI
Jun Hai Zhao, Kunshi Zhang, Xinlu Cheng, Yang Xiang-Dong (2008). Theoretical studies of bond dissociation energies for removal of the nitrile group in some nitrile compounds. Journal of Molecular Structure THEOCHEM.DOI
Xiaoling Zhu, Dehua Li, Xinlu Cheng (2008). Elasticity properties of the low-compressible material ReB2. Solid State Communications.DOI
Suhong Ge, Xinlu Cheng, Zheng-lai Liu, Yang Xiang-Dong, Fangfang Dong (2008). Correlation Between Energy Transfer Rate and Atomization Energy of Some Trinitro Aromatic Explosive Molecules. Chinese Journal of Chemical Physics.DOI
Xinlu Cheng, Xinfang Su, Xingwen Zhao, Heng-Jie Chen (2008). Density functional theoretical study on attachment sites of Mg2+ and Ca2+ and metal ion affinity to Crenulatin molecule. Structural Chemistry.DOI
Xinfang Su, Xinlu Cheng, Chuanmin Meng, Xiaoli Yuan (2008). Quantum chemical study on nitroimidazole, polynitroimidazole and their methyl derivatives. Journal of Hazardous Materials.DOI
Liping Yao, Feng Peng, Hongzhi Fu, Xinlu Cheng (2008). First‐principles calculations of transition phase and thermodynamic properties of CdO. physica status solidi (b).DOI
Haiying Wu, Hong Zhang, Xinlu Cheng, Ling‐Cang Cai (2008). AB INITIO CALCULATIONS OF STRUCTURAL AND ELECTRONIC PROPERTIES OF THE COMPOUND Li 3 AlB 2 O 6. Modern Physics Letters B.DOI
Haikuan Wu, Xinlu Cheng, Hao Zhang, Zi‐Jiang Liu (2008). Elastic properties of the high-pressure rock-salt phase of ZnO. Philosophical Magazine Letters.DOI
Hui-Ling Wei, H Zhang, Chun-Wang Ma, J. Y. Zhang, Xinlu Cheng (2008). The MCDF calculations ofn=3–4 transitions in some Al-like ions (Fe13+–Ga18+). Physica Scripta.DOI
Xiaohong Li, Zhengxin Tang, Abraham F. Jalbout, Xianzhou Zhang, Xinlu Cheng (2008). A DFT study of bond dissociation energies of several alkyl nitrate and nitrite compounds. Journal of Molecular Structure THEOCHEM.DOI
Suhong Ge, Guang‐Xing Dong, Xinlu Cheng, Gui-Hua Sun (2008). DENSITY FUNCTIONAL THEORY STUDY OF THE ENERGY TRANSFER RATES, MOLECULAR SIZE, AND ATOMIZATION ENERGIES OF SOME SECONDARY EXPLOSIVE MOLECULES. Journal of Theoretical and Computational Chemistry.DOI
Xinlu Cheng (2008). First - Principle stud ies of the electronicstructure in NaSrBO_3. jOURNAL OF southwest University for Nationalities.
Xinlu Cheng (2008). Electronic Structure and Optical Properties of Cubane. World Sci-tech R & D.
Xiao‐Hong Li, Rui-Zhou Zhang, Xianzhou Zhang, Xinlu Cheng, Yang Xiang-Dong (2007). THEORETICAL STUDIES ON HEATS OF FORMATION FOR SOME THIOL COMPOUNDS BY DENSITY FUNCTIONAL THEORY AND CBS-Q METHOD. Journal of Theoretical and Computational Chemistry.DOI
Qiong Chen, Xinlu Cheng, Yang Xiang-Dong (2007). Influence of New Interaction Potential on MD Simulation of MgSiO3 Perovskite Thermodynamic Properties. Chinese Journal of Chemical Physics.DOI
Yun Dong Guo, Xiang Dong Yang, Xi Bo Li, Xiao Shu Song, Xinlu Cheng (2007). Systematics of elastic and thermodynamic properties of super-hardness cubic boron nitride under high pressure. Diamond and Related Materials.DOI
Xiao‐Hong Li, Rui-Zhou Zhang, Xinlu Cheng, Yang Xiang-Dong (2007). THEORETICAL CALCULATION OF BOND DISSOCIATION ENERGIES AND HEATS OF FORMATION FOR ALKYL NITRATE AND NITRITE COMPOUNDS WITH DENSITY FUNCTIONAL THEORY AND COMPLETE BASIS SET METHOD. Journal of Theoretical and Computational Chemistry.DOI
Fangfang Dong, Xinlu Cheng, Suhong Ge (2007). STRUCTURAL AND ELECTRONIC PROPERTIES OF Sr ( N 3)2 UNDER PRESSURE. Journal of Theoretical and Computational Chemistry.DOI
Suhong Ge, Xinlu Cheng, Xinxing Wang, Guang‐Xing Dong, Gui-Hua Sun (2007). Energy transfer rates and impact sensitivities of two classes nitramine explosives molecules. Structural Chemistry.DOI
Feng Peng, Hongzhi Fu, Xinlu Cheng (2007). First-principles calculations of thermodynamic properties of TiB2 at high pressure. Physica B Condensed Matter.DOI
Haikuan Wu, Hao Zhang, Xinlu Cheng, Ling‐Cang Cai (2007). Ab initiocalculations of structural, elastic and electronic properties of Li2O2. The Philosophical Magazine A Journal of Theoretical Experimental and Applied Physics.DOI
Xiao‐Hong Li, Rui-Zhou Zhang, Xinlu Cheng, Yang Xiang-Dong (2007). PCM study of the solvent and substituent effects on bond dissociation energies in O-nitrosyl carboxylate compounds. Journal of Molecular Structure THEOCHEM.DOI
Song Xiao-Shu, Xinlu Cheng, Yang Xiang-Dong, Dehua Li, Rongfeng Linghu (2007). Correlation between the bond dissociation energies and impact sensitivities in nitramine and polynitro benzoate molecules with polynitro alkyl groupings. Journal of Hazardous Materials.DOI
Xiao‐Hong Li, Rui-Zhou Zhang, Xinlu Cheng, Yang Xiang-Dong (2007). Structure-Activity Relationship of Fluoroquinolones AgainstK. pneumoniae. Chinese Journal of Chemical Physics.DOI
Fangfang Zhang, Xinlu Cheng, Zi‐Jiang Liu, Q. Lou, Jianxin Zhou, Zhicheng Wang (2007). Calculations of bond dissociation energies and dipole moments in energetic materials using density-functional methods. Journal of Hazardous Materials.DOI
X.-H. Li, Zheng-He Zhu, Xinlu Cheng, Xiaoxue Yang (2007). Quantitative structure-pharmacokinetic/pharmacodynamic relationship for fluoroquinolones. Pharmaceutical Chemistry Journal.DOI
Xinlu Cheng (2007). Damage of High Energy Protons Impact on Spacecraft Materials. Failure Analysis and Prevention.
Xinlu Cheng (2007). Calculation of the partition functions of N_2O molecule at high temperature. Journal of Guizhou Education Institute.
Ju-Xiang Shao, Xin-Lu Cheng, Xiang-Dong Yang, Shi-Kai Xiang (2006). Computation of Bond Dissociation Energies for Removal of Nitrogen Dioxide Groups in Certain Aliphatic Nitro Compounds.DOI
Heng-Jie Chen, Xinlu Cheng, Zhuoran Ma, Xingfang Su (2006). Theoretical studies of C–NO2 bond dissociation energies for chain nitro compounds. Journal of Molecular Structure THEOCHEM.DOI
Suhong Ge, G DONG, Xinlu Cheng, X YANG (2006). Reaction of H2 and N+ Ion under Titan's Atmosphere. Acta Physico-Chimica Sinica.DOI
Hongzhi Fu, Dong Chen, Xinlu Cheng, Tao Gao, Yang Xiang-Dong (2006). The influence of the X atoms and Al 3p occupied states in intermetallics. Physica B Condensed Matter.DOI
Xinfang Su, Xinlu Cheng, Yonggang Liu, Qinghuan Li (2006). Theoretical calculation of bond dissociation energies and heats of formation for nitromethane and polynitromethanes with density functional theory. International Journal of Quantum Chemistry.DOI
Juxiang Shao, Xinlu Cheng, Yang Xiang-Dong (2006). The C−NO2 bond dissociation energies of some nitroaromatic compounds: DFT study. Structural Chemistry.DOI
Hai Ying Wu, Hao Zhang, Xinlu Cheng, Ling‐Cang Cai (2006). The thermodynamic properties of lithium peroxide, Li2O2. Physics Letters A.DOI
Song Xiao-Shu, Xinlu Cheng, Xiangdong Yang, He Bi (2006). Relationship between the Bond Dissociation Energies and Impact Sensitivities of Some Nitro‐Explosives. Propellants Explosives Pyrotechnics.DOI
Zi‐Jiang Liu, Xiao Wei Sun, Yang Xiang-Dong, Xinlu Cheng, Yundong Guo (2006). Simulation of Melting Behavior of the MgSiO3 Perovskite Under Lower Mantle Conditions. Chinese Journal of Chemical Physics.DOI
Xiaohong Li, Xianzhou Zhang, Xinlu Cheng, Yang Xiang-Dong, Zunlue Zhu (2006). Application of PCA and HCA to the Structure-Activity Relationship Study of Fluoroquinolones. Chinese Journal of Chemical Physics.DOI
Haikuan Wu, H Zhang, Xinlu Cheng, Zi‐Jiang Liu (2006). Structure and thermal properties of the compound Li 3 AlB 2 O 6. Journal of Physics Condensed Matter.DOI
Ying Wang, Xinlu Cheng, Yang Xiang-Dong, Yang Xiong (2006). DFT Study of Solvent Effects for Some Organic Molecules Using a Polarizable Continuum Model. Journal of Solution Chemistry.DOI
W Wang, Xinlu Cheng, X D Yang (2006). Calculation of wavelengths and oscillator strengths for the magnesium isoelectronic sequence from I41+to Ce46+. Physica Scripta.DOI
Jun Hai Zhao, Xinlu Cheng, Yang Xiang-Dong (2006). Theoretical studies of C–NH2 bond dissociation energies for some amino compounds. Journal of Molecular Structure THEOCHEM.DOI
Haiying Wu, Hong Zhang, Xinlu Cheng, Ling‐Cang Cai (2006). Structure and thermodynamic properties of Li8Al3Si5. Journal of Alloys and Compounds.DOI
Suhong Ge, Xinlu Cheng, X YANG, Zi‐Jiang Liu, Weiguo Wang (2006). Calculations of the thermochemistry of six reactions leading to ammonia formation in Titan's atmosphere. Icarus.DOI
Zi‐Jiang Liu, Xinlu Cheng, Zhang Fang-Pei, Yang Xiang-Dong, Yuan Guo (2006). Simulated Equations of State of MgSiO3 Perovskite. Chinese Journal of Chemical Physics.DOI
Yundong Guo, Xinlu Cheng, Liping Zhou, Zi‐Jiang Liu, Xaing-Dong Yang (2006). First-principles calculation of elastic and thermodynamic properties of MgO and SrO under high pressure. Physica B Condensed Matter.DOI
Xinlu Cheng (2006). Theoretical calculation of bond dissociation energy and enthalpy of formation for trinitromethane. Journal of Atomic and Molecular Physics.
Welton Wang, Xinlu Cheng, X D Yang, X M Tan (2005). Calculation of wavelengths and oscillator strengths in high-ZMg-like ions. Journal of Physics B Atomic Molecular and Optical Physics.DOI
Juxiang Shao, Xinlu Cheng, Yang Xiang-Dong (2005). Density functional calculations of bond dissociation energies for removal of the nitrogen dioxide moiety in some nitroaromatic molecules. Journal of Molecular Structure THEOCHEM.DOI
Juxiang Shao, Xinlu Cheng, Yang Xiang-Dong (2005). Calculations of the Bond Dissociation Energies for NO2 Scission in Some Nitro Compounds. Structural Chemistry.DOI
Xin-Lu Cheng, Li Yang, Hong Zhang, Xiang-Dong Yang (2002). Monte Carlo Simulation of Opacities of Hot and Dense Au Plasma in the Unresolved Transition Array Approximation.DOI
Zhu Zhi-Yan, Zhu Zheng-He, Gang Jiang, Xinlu Cheng (2002). Level lifetimes of Au~(51+) in Au plasma. Chinese journal of atomic and molecular physics.