2012年

1. Gas-Phase Thermodynamics as a Validation of Computational Catalysis on Surfaces: A Case Study of Fischer-Tropsch Synthesis 

Igor Ying Zhang, and Xin Xu* 

ChemPhysChem. 13, 1486-1494 (2012) (Very Important Paper) 

2. Doubly hybrid density functional xDH-PBE0 from a parameter-free global hybrid model PBE0 

Igor Ying Zhang, Neil Qiang Su, Éric A. G. Brémond, Carlo Adamo*, and Xin Xu* 

J. Chem. Phys. 136, 174103 (2012) 

3. XYG3 and XYGJ-OS performances for noncovalent binding energies relevant to biomolecular structures 

Igor Ying Zhang, and Xin Xu* 

Phys. Chem. Chem. Phys., themed issue: Theoretical chemical physics of biological systems, (invited contribution), 14 (2012) 12554-12570

4. Study of the coordination and solution structures for the interaction systems between diperoxidovanadate complexes and 4-(pyridin-2-yl)pyrimidine-like ligands 

Xian-Yong Yu , Ping-Gui Yi , Dan-Hong Ji , Bi-Rong Zeng , Xiao-Fang Li and Xin Xu*, 

Dalton Trans., 2012, 41, 3684-3694

5. DCMB that combines divide-and-conquer and mixed-basis set methods for accurate geometry optimizations, total energies, and vibrational frequencies of large molecules 

Anan Wu, Xin Xu* 

J. Comput. Chem., 33(2012), 1421–1432

6. Wenping Guo, Anan Wu, Igor Ying Zhang, and Xin Xu*, XO: An Extended ONIOM Method for Accurate and Efficient Modeling of Large Systems, J. Comput. Chem.,33(2012), (Cover Paper) 

7. A Hybrid molecular dynamics and first principles study on the workfunction of a Pt(1 1 1) electrode immersed in aqueous solution at room temperature 

D. Sai, X. Xu, Z. Q. Tian and Y. Luo* 

Phys. Rev. B. 86 (2012) 045450 

8. A new insight into the initial step in the Fischer-Tropsch synthesis: CO dissociation on Ru surfaces 

H. P. Li, G. Fu and X. Xu* 

Phys. Chem. Chem. Phys. 2012, Accepted Manuscript, DOI: 10.1039/C2CP43176A

9. Theoretical studies on Grignard reagent formation: radical mechanism versus non-radical mechanism 

Z.N. Chen, G. Fu, X. Xu* 

Organic & Bionolecular Chemistry, 2012, Accepted Manuscript，DOI:10.1039/C2OB26658J.

10. Vanadium distribution in the four component Mo-V-Te-Nb mixed oxide catalysts from first principles: how to explore the numerous configurations? 

Gang Fu, Xin Xu and Philippe Sautet 

Angewandte Chemie Int Ed, Accepted Manuscript

11. Constrained Broyden Dimer Method with Bias Potential for Exploring Potential Energy Surface of Multistep Reaction Process 

Shang, Cheng; Liu, Zhi-Pan 

JOURNAL OF CHEMICAL THEORY AND COMPUTATION,2012,8(7):2215-2222 

12. Recent Theoretical Progress on Photochemical Reactions at the Solid/Solution Interface 

Li Yefei; Liu Zhipan 

PROGRESS IN CHEMISTRY,2012.24(6): 957-963

13. Searching for active binary rutile oxide catalyst for water splitting from first principles Chen, Dong; Fang, Ya-Hui; Liu, Zhi-Pan* 

Phys. Chem. Chem. Phys., 2012, DOI:10.1039/C2CP42149F

14. Theoretical modeling of electrode/electrolyte interface from first-principles periodic continuum solvation method 

Fang, Ya-Hui; Wei, Guang-Feng; Liu, Zhi-Pan* 

Catal. Today, 2012, DOI:10.1016/j.cattod.2012.04.055

15. First Principles Tafel Kinetics for Resolving Key Parameters in Optimizing Oxygen Electrocatalytic Reduction Catalyst 

Wei, Guang-Feng; Fang, Ya-Hui; Liu, Zhi-Pan 

JOURNAL OF PHYSICAL CHEMISTRY C ,2012.116(23): 12696-12705

16. Strong spin–orbit splitting in graphene with adsorbed Au atoms 

Dongwei Ma, Zhongyao Li, Zhongqin Yang 

Carbon 50, 297 (2012) 

17. Spin-filtering and switching effects of a single-molecule magnet Mn(dmit)2 

Yipeng An and Zhongqin Yang 

J. Appl. Phys. 111, 043713 (2012)

18. Z-like Conducting Pathways in Zigzag Graphene Nanoribbons with Edge Protrusions 

Yipeng An, Wei Ji, and Zhongqin Yang 

J Phys. Chem. C, 116, 5915 (2012) 

19. Substrate effects on the thermal conductivity of epitaxial graphene nanoribbons 

Z. X. Guo, J. W. Ding, and X. G. Gong 

Phys. Rev. B 85, 235429 (2012)

20. Strain effect on the diffusion of interstitial Mn in GaAs 

Z. T. Wang, S. Y. Chen, X. M. Duan, S.-H. Wei, D. Y. Sun, and X. G. Gong 

J. Phys. : Condensed Mater. 24, 215801 (2012) 

21. Kesterite Thin-Film Solar Cells: Advances in Materials Modelling of Cu2ZnSnS4 

A. Walsh, S. Y. Chen, S.-H. Wei, and X. G. Gong 

Adv. Energy. Mater. 2, 400 (2012)

22. Superatomic orbitals in sixteen-coordinate M@Li-16 bonded by metallic bonds 

X. Gu, G. H. Chen, M. Ji, Y. X. Yao, and X. G. Gong 

Nanoscale 4, 2567 (2012)

23. Origin of the Room-Temperature Ferromagnetism in Sr3YCo4O10+δ (0.5 < δ < 1.0): 

Formation of Ferromagnetic Spin Bags in the Oxygen-Rich Perovskite Layers 

Jerry L. Bettis , Jr., Hongjun Xiang, and Myung-Hwan Whangbo 

Chem. Mater. 24, 3117 (2012)

24. Strong Dzyaloshinskii-Moriya interaction and origin of ferroelectricity in Cu2OSeO3” 

Ji-Hui Yang, Z. L. Li, X. Z. Lu, M.-H. Whangbo, S.-H. Wei, Xingao Gong*, and Hongjun Xiang 

Phys. Rev. Lett. 109, 107203 (2012)

25. Si3AlP: A New Promising Material for Solar Cell Absorber 

Ji-Hui Yang, Yingteng Zhai, Hengrui Liu, Hongjun Xiang*, Xingao Gong*, and Su-Huai Wei 

J. Am. Chem. Soc. 134, 12653 (2012)

26. Spin Reorientation in the Square-Lattice Antiferromagnets RMnAsO (R = Ce, Nd): Density Functional Analysis of the Spin-Exchange Interactions between the Rare-Earth and Transition-Metal Ions 

Changhoon Lee, Erjun Kan, Hongjun Xiang, Reinhard K. Kremer, Seung-Hun Lee, Zenji Hiroi, and Myung-Hwan Whangbo 

Inorg. Chem. 51, 6890 (2012)

27. Effective Control of the Charge and Magnetic States of Transition-Metal Atoms on Single-Layer Boron Nitride 

Bing Huang, Hongjun Xiang, Jaejun Yu, and Su-Huai Wei 

Phys. Rev. Lett. 108, 206802 (2012)

28. Giant Ferroelectric Polarization of CaMn7O12 Induced by a Combined Effect of Dzyaloshinskii-Moriya Interaction and Exchange Striction 

X. Z. Lu, M.-H. Whangbo, Shuai Dong, X. G. Gong, and Hongjun Xiang* 

Phys. Rev. Lett. 108, 187204 (2012)

29. An Optimized Ultraviolet-A Light Photodetector with Wide-Range Photoresponse Based on ZnS/ZnO Biaxial Nanobelt 

Linfeng Hu, Jian Yan, Meiyong Liao, Hongjun Xiang, Xingao Gong, Lide Zhang, Xiaosheng Fang 

Adv. Mater. 24, 2305 (2012)

30. Strong single-ion anisotropy and anisotropic interactions of magnetic adatoms induced by topological surface states 

Z. L. Li, J. H. Yang, G. H. Chen, M.-H. Whangbo, H. J. Xiang*, and X. G. Gong* 

Phys. Rev. B 85, 054426 (2012)

31. Enhancing magnetic vacancis in semiconductors by strain 

Erjun Kan*, Fang Wu, Yuemei Zhang, Hongjun Xiang*, Ruifeng Lu, Chuanyun Xiao, Kaiming Deng*, and Haibin Su 

Appl. Phys. Lett. 100, 072401 (2012)

32. Layer and size dependence of thermal conductivity in multilayer graphene nanoribbons 

Hai-Yuan Cao, Zhi-Xin Guo, Hongjun Xiang, and X. G. Gong 

Phys. Lett. A 376, 525 (2012)

33. Π-Bond maximization of graphene in hydrogen addition reactions 

Xingfa Gao, Yuliang Zhao, Bo Liu, Hongjun Xiang, and Shengbai B. Zhang 

Nanoscale 4, 1171 (2012)

34. Ordered Semiconducting Nitrogen-Graphene Alloys 

H. J. Xiang*, B. Huang, Z. Y. Li, S.-H. Wei, J. L. Yang, and X. G. Gong 

Phys. Rev. X 2, 011003 (2012)

35. Predicting the spin-lattice order of frustrated systems from first principles 

H. J. Xiang*, E. J. Kan, Su-Huai Wei, M.-H. Whangbo, and X. G. Gong 

Phys. Rev. B 84, 224429 (2011)

36. First principles study of adsorption of O2 on Al surface with hybrid functionals 

Heng-Rui Liu, Hongjun Xiang, and X. G. Gong 

J. Chem. Phys. 135, 214702 (2011)

37. Superatomic orbitals in sixteen-coordinate M@Li-16 bonded by metallic bonds 

Gu, Xiao; Chen, Guo-hong; Ji, Min; Yao, Yong-xin; Gong, Xin-gao. 

NANOSCALE4，2567-2570（2012）

38. Effect of H2O on catalytic performance of manganese oxides in NO reduction by NH3 

Hu, Pingping; Huang, Zhiwei; Hua, Weiming; Hua, Weiming; Gu, Xiao; Tang, Xingfu. 

APPLIED CATALYSIS A-GENERAL,437,139-148(2012) 

39. Catalytically Active Single-Atom Sites Fabricated from Silver Particles 

Huang, Zhiwei; Gu, Xiao; Cao, Qingqing; Hu, Pingping; Hao, Jiming; Li, Junhua; Tang, Xingfu;. 

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION,51,4198-4203(2012)

40. A study of the size-dependent elastic properties of silicon carbide nanotubes: First-principles calculations 

Zhang, Anghui; Gu, Xiao; Liu, Feng; Xie, Yiqun; Ye, Xiang; Shi, Wangzhou 

PHYSICS LETTERS A,376,1631-1635(2012) 

41. Probing the self-assembly mechanism of diphenylalanine-based peptide nanovesicles and nanotubes 

Cong Guo, Yin Luo, Ruhong Zhou, and Guanghong Wei 

ACS Nano, 6 (5): 3907-3918 (2012) 

42. Lipid interaction and membrane perturbation of human islet amyloid polypeptide monomer and dimer by molecular dynamics simulations 

Yun Zhang, Yin Luo, Yonghua Deng, Yuguang Mu, and Guanghong Wei 

PLoS ONE, 7(5): e38191 (2012) 

43. Structural, thermodynamical and dynamical properties of oligomers formed by the amyloid NNQQ peptide: insights from coarse-grained simulations 

Yan Lu, Guanghong Wei, and Philippe Derreumaux 

Journal of Chemical Physics 137 (2), 025101 (2012)

44. Conformational Basis for Asymmetric Seeding Barrier in Filaments of Three- and Four-Repeat Tau 

Ayisha Siddiqua, Yin Luo, Virginia Meyer, Michael A. Swanson, Xiang Yu, Guanghong Wei, Jie Zheng, Gareth R. Eaton, Buyong Ma, Ruth Nussinov, Sandra S. Eaton, and Martin Margittai.

Journal of American Chemical Society, 134 (24): 10271–10278 (2012)

 

45. Cross-seeding and conformational selection between three- and four-repeat human Tau proteins. 

Xiang Yu, Yin Luo, Paul Dinkel, Jie Zheng, Guanghong Wei, Martin Margittai, Ruth Nussinov, and Buyong Ma. 

Journal of Biological Chemistry, 287: 14950-14959 (2012)

 

46. Probing ion channel activity of human islet amyloid polypeptide (amylin). 

Jun Zhao, Yin Luo, Hyunbum Jang, Xiang Yu, Guanghong Wei, Ruth Nussinov, Jie Zheng. 

Biochimica et Biophysica Acta, 1818 (12): 3121-3130 (2012) 

47. Is N-doped SrO magnetic? A first-principles view 

H. Wu 

Appl. Phys. Lett. 100, 042405 (2012). 

48. Charge Order at the Frontier between the Molecular and Solid States in Ba3NaRu2O9 

S. A. J. Kimber, M. S. Senn, S. Fratini, Hua Wu, A. H. Hill, P. Manuel, J. P. Attfield, D. N. Argyriou, and P. F. Henry 

Phys. Rev. Lett. 108, 217205 (2012)

49. Metal-insulator transition in Sr2-xLaxCoO4 driven by spin-state transition 

H. Wu 

Phys. Rev. B 86, 075120 (2012)

 

50. The analysis of a plane wave pseudopotential density functional theory code on a GPU machine, 

W. Jia, Z. Cao, L. Wang, J. Fu, X. Chi, W. Gao and L.-W. Wang, 

Computer Physics Communications, 184, 1:9-18, 2013 

2011年

1. Exploring the Sodium Cation Location and Aluminum Distribution in ZSM-5: A Systematic Study by the Extended ONIOM (XO) Method 

Zhen-Kun Chu; Gang Fu; Wenping Guo ; Xin Xu 

J. Phys. Chem. C, 115, (2011), 14754-14761 

2. Theoretical Studies of Na+ Location in ZSM-5: Model Selection for Accurate Coordination Structure and Energetics 

Zhen-Kun Chu; Gang Fu ; Xin Xu 

Catal. Today, 165, (2011), 112-119 

3. Accurate Bond Dissociation Enthalpies by Using Doubly Hybrid XYG3 Functional 

Igor Ying Zhang; Jianming Wu; Yi Luo; Xin Xu 

J. Comput. Chem., 32 (2011), 1824–1838 

4. Doubly hybrid density functional for accurate description of thermochemistry, thermochemical kinetics and nonbonded interactions 

Igor Ying Zhang; Xin Xu 

International Reviews in Physical Chemistry, 30(2011), 115-160 
 

5. Bronsted-NH4+ mechanism versus nitrite mechanism: new insight into the selective catalytic reduction of NO by NH3 

Ru-Ming Yuan; Gang. Fu; Xin Xu; Hui-Lin Wan 

Phys. Chem. Chem. Phys., 13(2011), 453-460 

6. A fast doubly hybrid density functional method close to chemical accuracy: XYGJ-OS 

Igor Ying Zhang; Xin Xu; Yousung Jung; William A. Goddard III 

Proc. Natl. Acad. Sci., 2011, 108(50): 19896–19900 

7. Theoretical Studies on Thermochemistry for Conversion of 5-Chloromethylfurfural into Valuable Chemicals 

Gang Liu; Jianming Wu; Igor Ying Zhang; Zhe-Ning Chen; Yong-Wang Li; Xin Xu 

J. Phys. Chem. A, DOI: 10.1021/jp207641g 

8. Calculations of Ionization Energies and Electron Affinities for Atoms and Molecules: A Comparative Study with Different Methods 

Neil Qiang SU; Igor Ying ZHANG; Jianming WU ; Xin XU 

Front. Chem. China，DOI 10.1007/s11458-011-0256-3 

9. General Theory for the Ferroelectric Polarization Induced by Spin-Spiral Order 

H. J. Xiang; E. J. Kan; Y. Zhang; M.-H. Whangbo; X. G. Gong 

Phys. Rev. Lett. 107, 157202 (2011) 

10. Single-ion anisotropy, Dzyaloshinskii-Moriya interaction, and negative magnetoresistance of the spin-1/2 pyrochlore R2V2O7 

H. J. Xiang; E. J. Kan; M.-H. Whangbo; C. Lee; Su-Huai Wei; X. G. Gong 

Phys. Rev. B, 83, 174402 (2011) 

11. Controlling doping in graphene through a SiC substrate: A first-principles study 

Bing Huang; H. J. Xiang; Su-Huai Wei 

Phys. Rev. B 83, 161405 (2011) 

12. Half-Metallic Dirac Point in B-Edge Hydrogenated BN Nanoribbons 

Erjun Kan; Fang Wu; Hongjun Xiang; Jinlong Yang; Myung-Hwan Whangbo 

J. Phys. Chem. C 115, 17252 (2011) 

13. Density Functional Theory Analysis of the Interplay between Jahn−Teller Instability, Uniaxial Magnetism, Spin Arrangement, Metal−Metal Interaction, and Spin−Orbit Coupling in Ca3CoMO6 (M = Co, Rh, Ir) 

Yuemei Zhang; Erjun Kan; Hongjun Xiang; Antoine Villesuzanne; Myung-Hwan Whangbo 

Inorg. Chem. 50, 1758 (2011) 

14. Predicting Two-Dimensional Boron–Carbon Compounds by the Global Optimization Method 

Xinyu Luo; Jihui Yang; Hanyu Liu; Xiaojun Wu; Yanchao Wang; Yanming Ma; Su-Huai Wei; Xingao Gong; Hongjun Xiang 

J. Am. Chem. Soc. 133, 16285 (2011) 

15. Structure and Thermodynamics of Amylin Dimer Studied by Hamiltonian-Temperature Replica Exchange Molecular Dynamics Simulations 

Rozita Laghaei; Normand Mousseau; Guanghong Wei 

J. Phys. Chem. B 2011, 115, 3146–3154 

16. Phase transition of nanotube-confined water driven by electric field 

Zhaoming Fu;Yin Luo; Jianpeng Ma;Guanghong Wei 

J. Chem. Phys. 134, 154507 (2011) 

17. Atomic-Level Study of Adsorption, Conformational Change, and Dimerization of an r-Helical Peptide at Graphene Surface 

Luchun Ou; Yin Luo; Guanghong Wei 

J. Phys. Chem. B 2011, 115, 9813–9822 

18. Transformation of an oblate-shaped vesicle induced by an adhering spherical particle 

Siqin Cao; Guanghong Wei; Jeff Z. Y. Chen 

Phys. Rev. E 2011, 84, 050901(R) 

19. Abnormal electronic transport and negative differential resistance 

of graphene nanoribbons with defects 

Yipeng An; Zhongqin Yang 

APPLIED PHYSICS LETTERS 99, 192102 (2011) 

20. Particle Size, Shape and Activity for Photocatalysis on Titania Anatase Nanoparticles in Aqueous Surroundings 

Li, Ye-Fei; Liu, Zhi-Pan 

J. Am. Chem. Soc. 2011, 133, 15743 

21. Mechanism of Oxygen Electro-Reduction on Au Modified Pt: Minimizing O Coverage and Pt Site Exposure towards Highly Stable and Active Cathode 

Fang, Ya-Hui; Liu, Zhi-Pan 

J. Phys. Chem. C, 2011, 115, 17508 

22. Origin and Activity of Gold Nanoparticle as Aerobic Oxidation Catalyst in Aqueous Solution 

Shang, Cheng; Liu, Zhi-Pan 

J. Am. Chem. Soc. 2011, 133, 9938 

23. Layered Niobic Acid for Catalytic Hydration of Ethylene Oxide: in situ Self-Exfoliation and Acid Strength Adjustability 

Yang, Zhi-Jian; Li, Ye-Fei; Wu, Qing-Bin; Zhang, Ya-Hong; Liu, Zhi-Pan; Tang, Yi 

J. Catal. 2011, 280, 247 

24. Towards Active and Stable Oxygen Reduction Cathode: A Density Functional Theory Survey on Pt2M skin alloys 

Wei, Guang-Feng; Liu, Zhi-Pan 

Energy Environ. Sci. 2011, 4, 1268 

25. Band structure engineering of multinary chalcogenide topological insulators 

Chen, SY; Gong, XG; Duan, CG; et al. 

Physical Review B, 2011, 83(24) 

26. Compositional dependence of structural and electronic properties of Cu2ZnSn(S,Se)(4) alloys for thin film solar cells 

Chen, SY; Walsh, A; Yang, JH; et al. 

Physical Review B, 2011,83(12) 

27. Design of a one-way nanovalve based on carbon nanotube junction and C-60 

Chen, HY; Liu, ZF; Gong, XG; et al. 

Microfluidics and Nanofluidics, 2011,10(4): 927-933 

28. Electronic localization of quantum-well states in Ag/Au(111) metallic heterostructures 

Forster, F.; Gergert, E.; Nuber, A.; et al. 

Physical Review B, 2011,84(7) 

29. Finite Temperature Properties of Clusters by Replica Exchange Metadynamics: The Water Nonamer 

Zhai, YT; Laio, A; Tosatti, E; et al. 

Journal of the American Chemical Society, 2011,133(8) 

30. FINITE VOLUME DISCRETIZATIONS FOR EIGENVALUE PROBLEMS WITH APPLICATIONS TO ELECTRONIC STRUCTURE CALCULATIONS 

Dai, XY; Gong, XG; Yang, Z; et al. 

Multiscale Modeling & Simulation, 2011,9(1): 208-240 

31. First-principles study of defect properties of zinc blende MgTe 

Yang, JH; Chen, SY; Xiang, HJ; et al. 

Physical Review B, 2011, 83(23) 

32. First-Principles Study of H+ Intercalation in Layer-Structured LiCoO2 

Gu, X; Liu, JL; Yang, JH; et al. 

Journal of Physical Chemistry C, 2011, 115(25) 

33. Manipulating thermal conductivity through substrate coupling 

Guo, Zhi-Xin; Zhang, Dier; Gong, Xin-Gao 

Physical Review B, 2011,84(7) 

34. Separation of Hydrogen Using a Size-Changeable Nanochannel 

Chen, HY; Gong, XG; Liu, ZF; et al. 

Journal of Physical Chemistry C, 2011, 115(11): 4721-4725 

35. Structural diversity and electronic properties of Cu(2)SnX(3) (X = S, Se): A first-principles investigation 

Zhai, Ying-Teng; Chen, Shiyou; Yang, Ji-Hui; et al. 

Physical Review B, 2011, 84(7) 

36. Understanding periodically twinned structure in nano-wires 

Zhai, YT; Gong, XG 

Physics Letters A, 2011,375(18): 1889-1892 

37. Wurtzite-derived polytypes of kesterite and stannite quaternary chalcogenide semiconductors 

Chen, SY; Walsh, A; Luo, Y; et al. 

Physical Review B, 2011, 83(15) 

38. Dynamical Coupling Atomistic and Continuum Simulations 

Guowu Ren; Dier Zhang; Xin-Gao Gong 

Communications in Computational Physics, 2011, 10(5) 

39. A route to multiferroics by non-d0 cation B in magnetic perovskites 

Hui Wang; J. G. Che 

Europhysics letters, 2011 

40. First principles study of adsorption of O2 on Al surface with hybrid functionals 

Heng-Rui Liu; Hongjun Xiang; X. G. Gong 

Journal of Chemical Physics, 2011, 135(21) 

41. Large Scale Plane Wave Pseudopotential Density Functional Theory Calculations on GPU Clusters 

L. Wang; W. Jia; X. Chi; Y. Wu; W. Gao; L.-W. Wang 

The International Conference for High Performance Computing, Networking, Storage, and Analysis, 2011 

42. Predicting the spin-lattice order of frustrated systems from first principles 

H. J. Xiang, E. J. Kan, Su-Huai Wei, M.-H. Whangbo, and X. G. Gong 

Phys. Rev. B 84, 224429 (2011)