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2017年

1.             S. Yu, D. Huang, Z. Zhao, M. Yang and M. Yang, Effect of P-Containing Ligands on the Structural and Optical Properties of (CdSe)n (n = 3, 6, 10) Clusters, Journal of Cluster Science, 2017, 28, 1825-1836.  pdf

2.             H. Yu, H. Song and M. Yang, A rigorous full-dimensional quantum dynamics study of tunneling splitting of rovibrational states of vinyl radical C2H3, The Journal of chemical physics, 2017, 146, 224307.  pdf

3.             Y. Wang, L. Ping, H. Song and M. Yang, Breakdown of the vibrationally adiabatic approximation in the early-barrier CH3 + HBr → CH4 + Br reaction, Theoretical Chemistry Accounts, 2017, 136pdf

4.             X. Tan, N. Liu, M. Yang, M. Duan and J. Zeng, Design of peptide inhibitors of human papillomavirus 16 (HPV16) transcriptional regulator E1–E2 formation, Journal of Theoretical and Computational Chemistry, 2017, 16, 1750026.  pdf

5.             H. Song, A. Li, M. Yang and H. Guo, Competition between the H- and D-atom transfer channels in the H2O+ + HD reaction: reduced-dimensional quantum and quasi-classical studies, Physical chemistry chemical physics : PCCP, 2017, 19, 17396-17403.  pdf

6.             J. Qi, D. Lu, H. Song, J. Li and M. Yang, Quantum and quasiclassical dynamics of the multi-channel H + H2S reaction, The Journal of chemical physics, 2017, 146, 124303.  pdf

7.             Y. Luo, Y. Wang, S. Chen, N. Wang, Y. Qi, X. Zhang, M. Yang, Y. Huang, M. Li, J. Yu, D. Luo and Z. Lu, Facile Access to Twisted Intramolecular Charge-Transfer Fluorogens Bearing Highly Pretwisted Donor-Acceptor Systems Together with Readily Fine-Tuned Charge-Transfer Characters, Small, 2017, 13.  pdf

8.             N. Liu, M. Duan and M. Yang, Structural Properties of Human IAPP Dimer in Membrane Environment Studied by All-Atom Molecular Dynamics Simulations, Scientific reports, 2017, 7, 7915.  pdf

2016年

1.             C. Xie, B. Jiang, M. Yang and H. Guo, State-to-State Mode Specificity in F + CHD3  HF/DF + CD3/CHD2 ReactionThe journal of physical chemistry. A, 2016, 120, 6521-6528.  pdf

2.             Y. Wang, H. Song, I. Szabo, G. Czako, H. Guo and M. Yang, Mode-Specific SN2 Reaction DynamicsThe journal of physical chemistry letters, 2016, 7, 3322-3327.  pdf

3.             H. Song, M. Yang and H. Guo, Communication: Equivalence between symmetric and antisymmetric stretching modes of NH3 in promoting H + NH3 H2 + NH2 reactionThe Journal of chemical physics, 2016, 145, 131101.  pdf

4.             H. Song, Y. Lu, J. Li, M. Yang and H. Guo, Mode specificity in the OH + CHD3 reaction: Reduced-dimensional quantum and quasi-classical studies on an ab initio based full-dimensional potential energy surfaceThe Journal of chemical physics, 2016, 144, 164303.  pdf

5.             H. Song, A. Li, H. Guo, Y. Xu, B. Xiong, Y.-C. Chang and C. Y. Ng, Comparison of experimental and theoretical quantum-state-selected integral cross-sections for the H2O++ H2(D2) reactions in the collision energy range of 0.04–10.00 eVPhys. Chem. Chem. Phys., 2016, 18, 22509-22515.  pdf

6.             H. Song, A. Li and H. Guo, Rotational and Isotopic Effects in the H2 + OH+ H + H2O+ ReactionThe journal of physical chemistry. A, 2016, 120, 4742-4748.  pdf

7.             J. Qi, H. Song, M. Yang, J. Palma, U. Manthe and H. Guo, Communication: Mode specific quantum dynamics of the F + CHD3 HF + CD3 reactionThe Journal of chemical physics, 2016, 144, 171101.  pdf

8.             D. Lu, J. Qi, M. Yang, J. Behler, H. Song and J. Li, Mode specific dynamics in the H2 + SH  H + H2S reactionPhysical chemistry chemical physics : PCCP, 2016, 18, 29113-29121.  pdf

9.             B. Jiang, M. Yang, D. Xie and H. Guo, Quantum dynamics of polyatomic dissociative chemisorption on transition metal surfaces: mode specificity and bond selectivityChemical Society reviews, 2016, 45, 3621-3640.  pdf

10.          B. Jiang, H. Song, M. Yang and H. Guo, Quantum dynamics of water dissociative chemisorption on rigid Ni(111): An approximate nine-dimensional treatmentThe Journal of chemical physics, 2016, 144, 164706.  pdf

11.          Q. Hu, H. Song, C. J. Johnson, J. Li, H. Guo and R. E. Continetti, Imaging a multidimensional multichannel potential energy surface: Photodetachment of H-(NH3) and NH4-The Journal of chemical physics, 2016, 144, 244311.  pdf

12.          K. Gao, Y. Jia and M. Yang, A Network of Conformational Transitions Revealed by Molecular Dynamics Simulations of the Binary Complex of Escherichia coli 6-Hydroxymethyl-7,8-dihydropterin Pyrophosphokinase with MgATPBiochemistry, 2016, 55, 6931-6939.  pdf

13.          H. Fu, R. Zheng and L. Zheng, Rotational spectra of the Ne–N 2 complex based on a new three-dimensional potential energy surface using neural networksJournal of Molecular Spectroscopy, 2016, 319, 39-46.  pdf

14.          M. Duan, N. Liu, W. Zhou, D. Li, M. Yang and T. Hou, Structural Diversity of Ligand-Binding Androgen Receptors Revealed by Microsecond Long Molecular Dynamics Simulations and Enhanced SamplingJournal of chemical theory and computation, 2016, 12, 4611-4619.  pdf

15.          L. Chen, K. Shao, J. Chen, M. Yang and D. H. Zhang, Full-dimensional quantum dynamics study of the H2 + C2 H + C2H2 reaction on an ab initio potential energy surfaceThe Journal of chemical physics, 2016, 144, 194309.  pdf

2015年

1.             R. Zheng, L. Zheng, Y. Lu and M. Yang, Theoretical studies for the N2-N2O van der Waals complex: The potential energy surface, intermolecular vibrations, and rotational transition frequenciesThe Journal of chemical physics, 2015, 143, 154304.  pdf

2.             Z. Zhang, J. Chen, M. Yang and D. H. Zhang, Time-Dependent Wave Packet Study of the H2 + CH3 H + CH4 ReactionThe journal of physical chemistry. A, 2015, 119, 12480-12484.  pdf

3.             Y. Wang, J. Li, L. Chen, Y. Lu, M. Yang and H. Guo, Mode specific dynamics of the H2 + CH3 H + CH4 reaction studied using quasi-classical trajectory and eight-dimensional quantum dynamics methodsThe Journal of chemical physics, 2015, 143, 154307.  pdf

4.             N. Liu and M. Yang, An eight-dimensional quantum dynamics study of the Cl + CH4 HCl + CH3 reactionThe Journal of chemical physics, 2015, 143, 134305.  pdf

5.             K. Gao, H. He, M. Yang and H. Yan, Molecular dynamics simulations of the Escherichia coli HPPK apo-enzyme reveal a network of conformational transitionsBiochemistry, 2015, 54, 6734-6742.  pdf

6.             H. Fu, R. Zheng and L. Zheng, Theoretical studies of three-dimensional potential energy surfaces using neural networks and rotational spectra of the Ar–N2complex, Molecular Physics, 2015, 114, 72-82.  pdf

7.             H. Fu, J. Lv, L. Zheng and R. Zheng, Theoretical studies of the potential energy surfaces and rotational spectra of Kr/Xe–CS2 complexesJournal of Molecular Spectroscopy, 2015, 311, 100-108.  pdf

8.             M. Duan, H. Liu, M. Li and S. Huo, Network representation of conformational transitions between hidden intermediates of Rd-apocytochrome b562The Journal of chemical physics, 2015, 143, 135101.  pdf

2014年

1.             J. Zhou, P. Chen, X. Wang, Y. Wang, Y. Wang, F. Li, M. Yang, Y. Huang, J. Yu and Z. Lu, Charge-transfer-featured materials-promising hosts for fabrication of efficient OLEDs through triplet harvesting via triplet fusion, Chemical communications, 2014, 50, 7586-7589.  pdf

2.             L. Zang, W. Dai, L. Zheng, C. Duan, Y. Lu and M. Yang, Theoretical prediction of the linear isomers for rare gas-carbon disulfide complexes: He-CS2, Ne-CS2, and Ar-CS2, The Journal of chemical physics, 2014, 140, 114310.  pdf

3.             F. Yu, Y. Wang, W. Zhu, Y. Huang, M. Yang, H. Ai and Z. Lu, A novel fluorescent pH probe with valuable pKa based on a twisted intramolecular charge transfer mechanism, and its applications in cell imaging, RSC Adv., 2014, 4, 36849-36853.  pdf

4.             Y. Wang, J. Li, H. Guo and M. Yang, A comparison study of the H + CH4 and H + SiH4 reactions with eight-dimensional quantum dynamics: normal mode versus local mode in the reactant molecule vibration, Theoretical Chemistry Accounts, 2014, 133.  pdf

5.             H. Song, J. Li, M. Yang, Y. Lu and H. Guo, Nine-dimensional quantum dynamics study of the H2 + NH2 H + NH3 reaction: a rigorous test of the sudden vector projection model, Physical chemistry chemical physics, 2014, 16, 17770-17776.  pdf

6.             H. Song, J. Li, B. Jiang, M. Yang, Y. Lu and H. Guo, Effects of reactant rotation on the dynamics of the OH + CH4 H2O + CH3 reaction: a six-dimensional study, The Journal of chemical physics, 2014, 140, 084307.  pdf

7.             R. Liu, F. Wang, B. Jiang, G. Czako, M. Yang, K. Liu and H. Guo, Rotational mode specificity in the Cl + CHD3 HCl + CD3 reaction, The Journal of chemical physics, 2014, 141, 074310.  pdf

2013年

1.             L. Zheng, S. Y. Lee, Y. Lu and M. Yang, Theoretical studies of the CO2-N2O van der Waals complex: ab initio potential energy surface, intermolecular vibrations, and rotational transition frequenciesThe Journal of chemical physics, 2013, 138, 044302.  pdf

2.             Y. Yang, R. Liu, R. Z. Wan and M. H. Yang, SEVEN-DIMENSIONAL QUANTUM DYNAMICS STUDY OF THE H2 + NH2  H + NH3 REACTION ON AN INTERPOLATED POTENTIAL ENERGY SURFACEJournal of Theoretical & Computational Chemistry, 2013, 12.  pdf

3.             H. Song, S. Y. Lee, M. Yang and Y. Lu, Full-dimensional quantum calculations of the vibrational states of H5+The Journal of chemical physics, 2013, 138, 124309.  pdf

4.             Y. L. Ren, B. Chi, O. Melhem, K. Wei, L. L. Feng, Y. J. Li, X. Y. Han, D. Li, Y. Zhang, J. Wan, X. Xu and M. H. Yang, Understanding the electronic energy transfer pathways in the trimeric and hexameric aggregation state of cyanobacteria phycocyanin within the framework of forster theoryJournal of Computational Chemistry, 2013, 34, 1005-1012.  pdf

5.             M. Monge-Palacios, C. Rangel, J. Espinosa-García, H. Fu and M. Yang, Isotope effects on the dynamics properties and reaction mechanism in the Cl(2P) + NH3 reaction: a QCT and QM studyTheoretical Chemistry Accounts, 2013, 132.  pdf

6.             Y. Li, Y. V. Suleimanov, M. Yang, W. H. Green and H. Guo, Ring Polymer Molecular Dynamics Calculations of Thermal Rate Constants for the O(3P) + CH4  OH + CH3 Reaction: Contributions of Quantum EffectsThe journal of physical chemistry letters, 2013, 4, 48-52.  pdf

7.             B. Jiang, R. Liu, J. Li, D. Q. Xie, M. H. Yang and H. Guo, Mode selectivity in methane dissociative chemisorption on Ni(111)Chemical Science, 2013, 4, 3249-3254.  pdf

8.             H. Fu, L. M. Zheng and M. H. Yang, Accelerating modified Shepard interpolated potential energy calculations using graphics processing unitsComputer Physics Communications, 2013, 184, 1150-1154.  pdf

9.             G. Czako, R. Liu, M. Yang, J. M. Bowman and H. Guo, Quasiclassical trajectory studies of the O(3P) + CX4(vk = 0, 1)OXv + CX3(n1n2n3n4) [X = H and D] reactions on an ab initio potential energy surfaceThe journal of physical chemistry. A, 2013, 117, 6409-6420.  pdf

2012年

1.             Y. Zhao, H. Q. He, J. L. Zhang and L. Wang, Direct dynamics study of the hydrogen abstraction reaction of CF3CH2Cl+ClCF3CHCl+HClInternational Journal of Chemical Kinetics, 2012, 44, 661-667.  pdf

2.             R. R. Zhang, C. C. Qin, J. Y. Long, M. H. Yang and B. Zhang, Ultrafast Predissociation Dynamics of Excited State of Acrylic AcidActa Physico-Chimica Sinica, 2012, 28, 522-527.  pdf

3.             L. Wang, J. X. Zhao, H. Q. He and J. L. Zhang, Dual-Level Direct Dynamics Studies on the Hydrogen Abstraction Reactions of CH2CH3-nXn+HBr (X=Cl, Br and n=1, 2)Australian Journal of Chemistry, 2012, 65, 160-168.  pdf

4.             L. Wang, Y. J. Li, H. Q. He and J. L. Zhang, Hydrogen Abstraction Reactions of OH Radicals with CH3CH2CH2Cl and CH3CHClCH3: A Mechanistic and Kinetic StudyJournal of Computational Chemistry, 2012, 33, 66-75.  pdf

5.             M. Monge-Palacios, M. Yang and J. Espinosa-Garcia, QCT and QM calculations of the Cl(P-2) + NH3 reaction: influence of the reactant well on the dynamicsPhysical Chemistry Chemical Physics, 2012, 14, 4824-4834.  pdf

6.             R. Liu, M. Yang, G. Czako, J. M. Bowman, J. Li and H. Guo, Mode Selectivity for a "Central" Barrier Reaction: Eight-Dimensional Quantum Studies of the O(3P) + CH4  OH + CH3 Reaction on an Ab Initio Potential Energy SurfaceThe journal of physical chemistry letters, 2012, 3, 3776-3780.  pdf

7.             R. Liu, H. Xiong and M. Yang, An eight-dimensional quantum mechanical Hamiltonian for X + YCZ3 system and its applications to H + CH4 reactionThe Journal of chemical physics, 2012, 137, 174113.  pdf

8.             K. F. Gao and M. H. Yang, MOLECULAR DYNAMICS SIMULATIONS OF HELIX BUNDLE PROTEINS USING UNRES FORCE FIELD AND ALL-ATOM FORCE FIELDJournal of Theoretical & Computational Chemistry, 2012, 11, 1201-1215.  pdf

9.             C. Y. Cao, J. Z. Mao, F. Li, M. H. Yang, H. Q. He, L. Jiang and M. L. Liu, Understanding the Interaction between Valsartan and Detergents by NMR Techniques and Molecular Dynamics SimulationJournal of Physical Chemistry B, 2012, 116, 7470-7478.  pdf