1. J. Hsin , A. Gopinathan, and K. C. Huang. “Nucleotide-dependent conformations of FtsZ dimers and force generation observed through molecular dynamics simulations." Proc. Nat. Acad. Sci., 109:9432-9437, (2012).
2. J.G. Cueva, J. Hsin , K.C. Huang, and M.B. Goodman. “Post-translational acetylation of alpha-tubulin Constrains protolament number in native microtubules."  Current Biology, 22:1066-1074 (2012). (A featured article and previewed by Gaertig and Wloga in the same journal issue. Recommended by Faculty of 1000, The Faculty includes 7 Nobel Prize winners, 81 fellows of The Royal Society, 12 Lasker Award winners, 146 members of the National Academy of Sciences and 104 members of the Institute of Medicine)
3. P.M. Zimmerman, D.C. Tranca, J. Gomes, D.S. Lambrecht, M. Head-Gordon, and A.T. Bell. “Ab Initio Simulations Reveal that Reaction Dynamics Strongly Affect Product Selectivity for the Cracking of Alkanes over H-MFI”, J. Am. Chem. Soc., 134 (47), pp 19468–19476, (2012).
4. C. Gupta, R.M. Walker, R. Gharpuray, M.M. Shulaker, Z. Zhang, M. Javanmard, R.W. Davis, B. Murmann, R.T. Howe, “Electrochemical quantum tunneling for electronic detection and characterization of biological toxins”, Proc. SPIE, 8373, 837303, (2012).
5. L. Zhao, S.-G. Park, B. Magyari-Kope and Y. Nishi, "First principles modeling of charged oxygen vacancy filaments in reduced TiO2 implications to the operation of non-volatile memory devices", Math. and Comp. Model., 10.1016/j.mcm.2012.11.009, (2012).
6. (Invited) K. Shiraishi, M.Y. Yang, K. Kamiya, B. Magyari-Köpe, M. Niwa, and Y. Nishi, "First Principles Guiding Principles for the Switching Process in Oxide ReRAM", Proc. IEEE Int. Conf. on Solid-State and Integr. Circuit Techn. (ICSICT), (2012).
7. K. Kamiya, M. Yang, S. Park, B. Magyari-Kope, Y. Nishi, M. Niwa, and K. Shiraishi, "ON-OFF switching mechanism of resistive random access memories based on the formation and disruption of oxygen vacancy conducting channels", IEDM, Techn. Digest, (2012).
8. S. Gupta, B. Vincent, B. Yang, D. Lin, F. Gencarelli, J.-Y. J. Lin, R. Chen, O. Richard, H. Bender, B. Magyari-Köpe, M. Caymax, J. Dekoster, Y. Nishi and K. C. Saraswat, "Towards High Mobility GeSn Channel nMOSFETs: Improved Surface Passivation Using Novel Ozone Oxidation Method", IEDM, Techn. Digest ( 2012).
9. S. Gupta, B. Magyari-Köpe, Y. Nishi and . Saraswat, "Band Structure and Ballistic Electron Transport Simulations in GeSn Alloys", SISPAD, (2012).
10. L. Zhao, S.G. Park, B. Magyari-Köpe and Y. Nishi, “First-Principles Investigations of the Metal Doping Effects in TiO2 ReRAM”, SSDM, (2012).
11. X. Zhang, J. Mitard, L. Ragnarsson, T. Hoffmann, M.l Deal, M. Grubbs, J. Li, B. Magyari-Kope, B. Clemens, and Y. Nishi, "Theory and Experiments of the Impact of Work-Function Variability on Threshold Voltage Variability in MOS Devices", IEEE Trans. Electr. Dev. 59, 3124, (2012).
12. K. Kamiya, M. Yang, S. Park, B. Magyari-Kope, Y. Nishi, M. Niwa, and K. Shiraishi, "ON-OFF switching mechanism of resistive random access memories based on the formation and disruption of oxygen vacancy conducting channels", Applied Physics Letters, 100, 073502, (2012).
13. G. Grimvall, B. Magyari-Kope, V. Ozolins, and K. Persson, "Lattice instabilities in metallic elements", Reviews of Modern Physics, 84, 945 (2012).
14. K.X. Wang, Z. Yu, V. Liu, Y. Cui, and S. Fan, "Absorption enhancement in ultra-thin crystalline silicon solar cells with anti-reflection and light trapping nanogratings", Nano Letters, 12, 1616 (2012).
15. B. Magyari-Kope, S.G. Park, H.-D. Lee and Y. Nishi, "First principle calculations of oxygen vacancy ordering effects in resistance change memory materials incorporating binary transition metal oxides", J. Mat. Sci., 47, 7498 (2012).
16. M.T. Ong and E.J. Reed, "Engineered Piezoelectricity in Graphene", ACS Nano, 6, 1387, (2012)
17. E.J. Reed, "Electron-Ion Coupling in Shocked Energetic Materials", J. Phys. Chem. C, 116, 2205 (2012).
18. D. Duncan, B. Magyari-Kope, and Y. Nishi, “Ab initio modeling of the resistance switching mechanism in RRAM devices: case study of hafnium oxide (HfO2)”, MRS Proc. 1430, 980 (2012).
19. L. Zhao, S.G. Park, B. Magyari-Köpe and Y. Nishi, “First principles investigation of the conductive filament configuration in rutile TiO2−x ReRAM”, MRS Proc.1430,1103 (2012).
20. A.N. Mlinar, P.M. Zimmerman, F.E. Celik, M. Head-Gordon, A. T. Bell, "Effects of Bronsted-acid site proximity on the oligomerization of propene in H-MFI", Journal of Catalysis, 288, 65 (2012).
21. G. Tian, S. J. Teat, Z. Zhang, and L. Rao, "Sequestering of uranium from seawater: binding strenght and modes of uranyl complexes with glutarimidedioxime", Dalton Trans., Advanced Article (2012).
22. Q. Zhang, Z. Zhang, Z. Zhu, U. Schwingenschlogl, and Y. Cui, "Exotic topological insulator states and topological phase transitions in Sb3Sb3-Bi2Se3 heterostructures", ACS Nano, 6, 2345 (2012).
23. H. Lin, Y.W. Wen, C. X. Zhang, L. L. Zhang, Y. H. Huang, B. Shan, and R. Chen, "A GGA+U study of electronic conductivity and lithium diffusion in vanadium doped LiFePO4", Solid State Comm., 152, 999 (2012).
24. J. Cao, Z. Xie, X.B. Duan, Y. Dong, Z. Wang, J. Xu, B. Liang, B. Shan, J. Ye, D. Chen, and G. Shen, "Visible-light-driven photocatalytic and photoelectrochemical properties of porous SnSx (x=1,2) architectures", Cryst. Eng. Comm., 14, 3163 (2012).
25. B. Suo, A. Dong, H. Han, Y. Lei, and Y. Wang, "Theoretical study of the electronic structure of iridium monoxide", Chemical Physics Letters, (2012).
26. R. Chen, Z. Chen, B. Ma, X. Hao, N. Kapur, J. Hyun, K. Cho, and B. Shan, "Comparison of CO adsorption on Pt(111) and Pd(111) Surfaces: A First-Principles Based Lattice Gas Monte-Carlo Study", Theoretical and Computational Chemistry, 987, 77 (2012).
27. K.-H. Xue, Y. Nishi, P. Blaise, G. Molas, G. Ghibaudo, L. Fonseca, and B. De Salvo, “Study on oxygen vacancy chains in monoclinic hafnia for application to Resistive Random Access Memories”, 2nd International Conference on Advanced Materials Modelling (ICAMM), No. P32, Nantes, France, June 14-16 (2012).
28. (Invited) K. Shiraishi, K. Yamaguchi, M. Yang, S. G. Park, K. Kamiya, Y. Shigeta, B. Magyari-Köpe, M. Niwa, and Y. Nishi, “Computational study toward micro electronics engineering”, Proc. 28th Int. Conf. Microel. (MIEL 2012) (2012).
29. S. Gupta, B. Vincent, D. Lin, M. Gunji, A. Firrincieli, F. Gencarelli, B. Magyari-Köpe, B. Yang, B. Douhard, J. Delmotte, A. Franquet, M. Caymax, J. Dekoster, Y. Nishi, K. Saraswat, “GeSn channel nMOSFETs: material potential and technological outlook”, Tech. Digest, VLSI, (2012).

Year 2011:

1. D. Kong, Y. Chen, J. J. Cha, Q. Zhang, J. G. Analytis, K. Lai, Z. Liu, S. S. Hong, K. J. Koshi, S.-K. Mo, Z. Hussain, I. R. Fisher, Z.-X. Shen, Y. Cui, "Ambipolar field effect in the ternary topological insulator (Bi(x)Sb(1-x)2Te3 by composition tuning", Nature Nanotechnology, 6, 705 (2011).
2. T. Luo, C. Zhang, Z. Zhang, Y. Zhu, and J. Li, "Rational designs of crystal solid-solution materials for lithium-ion batteries", Physica Status Solidi (b), 248, 2027 (2011).
3. P. M. Zimmerman, Z. Zhang, and C. B. Musgrave, "Dynamic mechanisms for ammonia borane thermolysis in solvent: deviation from gas-phase minimum-energy pathways", Journal of Physical Chemistry Letters, 2, 276 (2011).
4. B. Magyari-Kope, M. Tendulkar, S. Park, H. Lee, and Y. Nishi, "Resistive switching mechanisms in random access memory devices incorporating transition metal oxides: TiO2, NiO and Pr0:7Ca0:3MnO3", Nanotechnology, 22, 254029 (2011).
5. S. Park, B. Magyari-Kope, and Y. Nishi, "The impact of oxygen vacancies on the formation of a conductive channel in rutile TiO2", IEEE Electron Device Letters, 32, 197 (2011).
6. P. M. Zimmerman, F. Bell, D. Casanova, M. Head-Gordon, "Mechanism for singlet fission in pentacene and tetracene: from single exciton to two triplets", J. Am. Chem. Soc., 133, 19944 (2011).
7. D. Stuck, T. A. Baker, P. M. Zimmerman, W. Kurlancheek, M. Head-Gordon, "On the nature of electron correlation in C60", J. Chem. Phys., 135, 194306 (2011).
8. P. M. Zimmerman, M. Head-Gordon, A. T. Bell, "Selection and Validation of Charge and Leonard-Jones Parameters for QM/MM simulations of hydrocarbon interactions with zeolite", J. Chem. Theory Comput. 7, 1695 (2011).
9. G. Tian, L. Martin, Z. Zhang, and L. Rao, "Thermodynamic, spectroscopic, and computational studies of lathanide complexation with diethylenetriaminepentaacetic acid: Temperature effect and coordination modes", Inorganic Chemistry, 50, 3087 (2011).
10. Z. Z. Chen, B. Shan, R. Chen, "Electronic origin of the phase transition in ternary alloy Mo(Si1-x,Alx)2", Appl. Phys. Lett., 98, 101903 (2011).
    S. Gupta, R. Chen, B. Magyari-Kope, H. Lin, A. Nainani, Y. Nishi, J. Harris, K. C. Saraswat, "GeSn Technology: Extending the Ge Electronics Roadmap", Tech. Digest IEEE IEDM, (2011).
    B. Magyari-Kope, S. Park, H. Lee, Y. Nishi, "Understanding the switching mechanism in RRAM devices and the dielectric breakdown of ultrathin high-k gate stacks from first principles", ECS Trans. - ULSI vs TFT, 37 (2011).
11. S. G. Park, B. Magyari-Kope, Y. Nishi, "Theoretical Study of the Resistance Switching Mechanism in Rutle TiO(2-x) for ReRAM: the role of oxygen vacancies and hydrogen impurities", Tech. Digest VLSI Tech. Symp. (2011).

Year 2010:

1. P. M. Zimmerman, Z. Zhang, and C. B. Musgrave, "Simultaneous 2H transfer as a mechanism for efficient CO2 reduction", Inorganic Chemistry, 49, 8724 (2010).
2. P. M. Zimmerman, Z. Zhang, and C. B. Musgrave, "Singlet fission in pentacene through multiple exiton quantum states", Nature Chemistry, 2, 648 (2010).
3. H.-D. Lee, B. Magyari-Kope, and Y. Nishi, "Model of metallic filament formation and nupture in NiO for unipolar switching", Physical Review B, 81, 193202 (2010).
4. S. G. Park, B. Magyari-Kope, and Y. Nishi, "Electron correlation effects in reduced rutile TiO2 within the LDA+U method", Physical Review B, 82, 115109 (2010)
5. L. Leem, A. Srivastava, S. Li, B. Magyari-Kope, G. Iannaccone, J. S. Harris, G. Fiori, "Multi-scale simulations of partially unzipped CNT heterojunction tunneling field effect transistor", Techn. Digest, IEDM, 2010.
   

Year 2009:

1. “Image Charge and Dipole Combination Model for the Schottky Barrier Tuning at the Dopant Segregated Metal/Semiconductor Interface”, L. Geng, B. Magyari-Kope,and Y. Nishi, IEEE Electron Device Letters 30, 963, 2009.
2. “Ab initio study of Al-Ni bilayers on SiO2: Implications to effective work function modulation in gate stacks”, B. Magyari-Kope, S. Park, L. Colombo, Y. Nishi, and K. Cho, J. Appl. Phys., 105, 013711, 2009.
3. “High quality GeO2/Ge interface formed by SPA radical oxidation and uniaxial stress engineering for high performance Ge NMOSFETs”, M. Kobayashi, T. Irisawa, B. Magyari-Kope, Y. Sun, K. Saraswat, H. -S.P.Wong, P. Pianetta and Y. Nishi, Tech. Digest of VLSI Tech. Symp. p 76, 2009.
4. “Uniaxial Stress Engineering for High Performance Ge NMOSFETs”, M. Kobayashi, T. Irisawa, B. Magyari-Kope, Saraswat, H. S. P. Wong and Y. Nishi, , to be published in IEEETrans. Electron Devices, 2009.
5. “Electronic correlation effects in rutile TiO2-x”, S. Park, B. Magyari-Kope, and Y. Nishi, To be submitted to Phys. Rev. B, 2009.
6. “Lattice and electronic effects of charged defects in rutile TiO2-x from ab initio calculations”, S. Park, B. Magyari-Kope, and Y. Nishi, Mat. Res. Soc. Symp. Proc., 2009.
7. “Excited states of methylene from quantum Monte Carlo”, Paul M. Zimmerman, Julien Toulouse, Zhiyong Zhang, Charles B. Musgrave, and C. J. Umrigar, J. Chem. Phys. 131, 124103 (2009)
8.  “The Energetics of C-H Bonds Formed at Single-Walled Carbon Nanotubes”, Anton Nikitin, Zhiyong Zhang, and Anders Nilsson, Nano Lett., 9, 1301–1306 (2009)
9. “Fermi Level Unpinning and Schottky Barrier Modification by Ti, Sc and V Incorporation at NiSi2/Si Interface”, L. Geng, B. Magyari-Kope, Z. Zhang, and Y. Nishi, Chinese Phys. Lett., 26(3), 037306 (2009)
10. “The Role of Free N-Heterocyclic Carbene (NHC) in the Catalytic Dehydrogenation of Ammonia-Borane in the Nickel NHC System”, Paul M. Zimmerman, Ankan Paul, Zhiyong Zhang, and Charles B. Musgrave, Angew. Chem. Int. Ed., 48, 1-6 (2009)
11. “Configuration Interaction Studies on the Electronic States of the CUO Molecule”, T. Yang, R. Tyagi, Z. Zhang, and Russell Pitzer, Molecular Physics, 107, 1193–1195 (2009)
12.  “Oligomerization and autocatalysis of NH2BH2 with ammonia-borane”, Paul Zimmerman, Ankan Paul, Zhiyong Zhang, and Charles Musgrave, Inorg. Chem., 48, 1069–1081 (2009)

Year 2008:

1. “First-principles study of resistance switching in rutile TiO2 with oxygen vacancy”, S. Park, B. Magyari-Kope, and Y. Nishi, NVMTS (Non-Volatile Memory Technology Symposium2008), 9th Annual, 1-5, 2008.
2. “Ab Initio Modeling of Schottky Barrier Height Tuning by Yttrium at Nickel Silicide/Silicon Interface”, L. Geng, B. Magyari-Kope, Z. Zhang, and Y. Nishi, IEEE Electron Device Lett., 29, 746 (2008)
3. “C-H Bond Formation at the Surface of Graphite Studied with Core Level Spectroscopy”, Anton Nikitin, Lars Naslund, Zhiyong Zhang, and Anders Nilsson, Surf. Sci., 602, 2575-2580 (2008)
4. “Quantum dot properties in the multiband envelope-function approximation using boundary conditions based upon first principles quantum calculations”, Curt A. Flory, Charles B. Musgrave, and Zhiyong Zhang, Phys. Rev. B, 77, 205312 (2008)
5. “Hydrogen Storage in Carbon Nanotubes Through the Formation of C-H Bonds”, A. Nikitin, X. Li, Z. Zhang, D. Mann, H. Ogasawara, H. Dai, and A. Nilsson, Nano Lett., 8, 162 (2008)