Publications

Multiscale modeling (algorithm and applications)
Nonlinear mechanics of Nanomaterials and low-dimentional (2D) materials
Radiation damage, mecahnics of nuclear materials
Mechanics of Energetic materials
Ferroelectrics
Glass and amorphous materials.
Polymer and biomaterials
optics

Statistics: Total 70; H-index 20; total citations 1080; top citation 118.
more recent data in Google Scholar and ResearchGate
bibtex

A: Journal Papers

(Subtotle: 63)
Mean Impact Factor: (IF) = 3.4
^* 42 of them are first-author and corresponding-author papers.

2017(6)

Q. Cao, J. Zhang, J. Du, H. Zhao, S. Liu, and Q. Peng^*, "Athermally Repair Nanoscale Defects in Optical Materials Using Femtosecond Laser" Nanoscale,(2017), accepted | [DOI: 10.1039/C7NR01599B] | [online ] | [local PDF] | ( IF=7.367 )
A. Gaul, Q. Peng^*, D.J. Singh, G. Ramanath, T. Borca-Tasciuc, "Pressure-induced insulator-to-metal transitions for enhancing thermoelectric power factor in bismuth telluride-based alloys" Physical Chemistry Chemical Physics ,(2017), 19, 12784-12793 | [DOI: 10.1039/c7cp01371j] | [online ] | [local PDF] | ( IF=4.449 )
B. Deng, J. Hou, H. Zhu, S. Liu, L. Liu, Y. Shi, and Q. Peng^*, "The normal-auxeticity mechanical phase transition in graphene" 2D Materials,(2017), 4, 021020 | [DOI: 10.1088/2053-1583/aa61e5] | [online (OPEN access) ] | ( IF=9.611 ) | [ reported in Sina News ] | [ AcaBridge News ]
Q. Peng^*, X. Sun, H. Wang, Y. Yang, X. Wen, C. Huang, S. Liu, and S. De, "Theoretical prediction of a graphene-like structure of Indium Nitride: a promising excellent material for optoelectronics" Applied Materials Today,(2017), 7,169-178 | [ DOI: 10.1016/j.apmt.2017.03.001 ] | [online (open)] | [local PDF]
D. Cao, H. Li,. H. Ge, M. Ramos, Q. Peng A. Dearden, Z. Cao, Y. Yang, Y. Li, X. Wen, "Insight into Structure and Energy of Mo27SxOy clusters" RSC Advances,(2017), 7,9513-9520 | [DOI: 10.1039/c6ra26264c] | [online (open)] | [local PDF]
G. Wang, G. R. Liu, Q. Peng, and S. De, "A SPH implementation with ignition and growth and afterburning models for aluminized explosives", International Journal of Computational Methods,(2017), 14, 1750046 | [DOI:10.1142/S0219876217500463 ] | [online] | [local PDF]

2016(14)
Y. Ouyang, Y. Xie, Z. Zhang, Q. Peng^*, and Y. Chen^*, "Very high thermoelectric figure of merit found in hybrid transition-metal-dichalcogenides", Journal of Applied Physics,(2016), 120, 235109 | [DOI: 10.1063/1.4972831] | [online] | [local PDF]
L. Zheng, X. Liu, Y. Meng, Y. Zhou, W. Guo, Q. Peng, Y. Yang, H. Jiao, Y. Li, and X. Wen, "How far away are the iron carbide clusters from the bulks?", Physical Chemistry Chemical Physics,(2016), 18,32944-32951 | [DOI: 10.1039/C6CP06224E] | [online] | [local PDF] | ( IF=4.493 )
S. Ye, Q. Cao, Q. Wang, T. Wang, and Q. Peng^*, "A highly efficient, stable, durable, and recyclable filter fabricated by femtosecond laser drilling of a titanium foil for oil-water", Scientific Reports,(2016), 6,37591 | [DOI: 10.1038/srep37591] | [online] | [local PDF] | ( IF=5.228 )
Z. Zhang, Y. Xie, Q. Peng, Y. Chen, "Phonon transport in single-layer boron nanoribbons" Nanotechnology,(2016), 27,445703 | [DOI: 10.1088/0957-4484/27/44/445703] | [online] | [local PDF] | ( IF=3.573 )
Y. Meng, X.W. Liu, C.F. Hou, W.P. Guo, D.B. Cao, Q. Peng, A. Dearden, X. Gonze, Y. Yang, J. Wang, H. Jiao, Y. Li, X. Wen, "When Density Functional Approximations Meet Iron Oxides", Journal of Chemical Theory and Computation,(2016), 12(10) pp 5132--5144, | [DOI: 10.1021/acs.jctc.6b00640] | [online] | [local PDF] | ( IF=5.301 ) | ( ACS Editors' Choice )
Q. Peng^*, W. Ji, J. Lian, F. Gao, S. Peng, H. Huang, and S. De, "A first-principles study of the avalanche pressure of alpha zirconium", RSC Advances,(2016), 6, 72551 - 72558 | [DOI: 10.1039/C6RA13752K] | [online] | [local PDF]
X. Liu, S. Zhao, Y. Meng, Q. Peng, A. Dearden, C. Huo, Y. Yang, Y. Li, X. Wen, "Mossbauer Spectroscopy of Iron Carbides: From Prediction to Experimental Confirmation" Scientific Reports,(2016), 6, 26184 | [DOI: 10.1038/srep26184] | [local PDF] | ( IF=5.228 )
Y. Ding, Q. Peng, L. Gan, R. Wu, X. Ou, Q. Zhang, and Z. Luo, "Stacking modes induced reactivity enhancement for twisted bilayer graphene", Chemistry of Materials,(2016), 28, 1034--1039 | [DOI: 10.1021/acs.chemmater.5b04002] | [online] | [local PDF] | ( IF=8.354 )
Z. Zhang, Y. Xie, Q. Peng, Y. Chen, "A theoretical prediction of super high-performance thermoelectric materials based on MoS2/WS2 nanoribbons" Scientific Reports,(2016), 6, 21639 | [DOI: 10.1038/srep21639] | [online] | [local PDF] | ( IF=5.228 )
W. Wang, Q. Peng, Y. Dai, Z. Qian, S. Liu, "Distinctive nanofriction of graphene coated copper foil" Computational Materials Science,(2016), 117, 406--411 | [DOI: 10.1016/j.commatsci.2016.01.007] | [online] | [local PDF]
W. Wang, Q. Peng, Y. Dai, Z. Qian, S. Liu, "Temperature dependence of Raman spectra of graphene on copper foil substrate", Journal of Materials Science: Materials in Electronics,(2016), 27,3888--3893 | [DOI: 10.1007/s10854-015-4238-y] | [online] | [local PDF]
Y. Dai, S. Li, Q. Sun, Q. Peng, C. Gui, Y. Zhou, S. Liu, "Properties of AlN film grown on Si (111) ", Journal of Crystal Growth,(2016), 435, 76--83 | [DOI:10.1016/j.jcrysgro.2015.11.016] | [online] | [local PDF]
Y. Dai, W. Wang, C. Gui, X. Wen, Q. Peng, S. Liu, "A first-principles study of the mechanical properties of AlN with Raman verification", Computational Materials Science,(2016), 112, 342--346 | [DOI: 10.1016/j.commatsci.2015.09.027] | [on line] | [local PDF]
Y. Dai, S. Li, H. Gao, W. Wang, Q. Sun, Q. Peng, C. Gui, Z. Qian, S. Liu, "Stress evolution in AlN and GaN grown on Si (111): experiments and theoretical modeling", Journal of Materials Science: Materials in Electronics,(2016), 27, 2004--2013 | [DOI: 10.1007/s10854-015-3984-1] | [local PDF]

2015(10)
Z. Zhang, Y. Xie, Q. Peng, Y. Chen, "Thermal transport in MoS2/Graphene hybrid nanosheets" Nanotechnology,(2015), 26, 375402 | [DOI: 10.1088/0957-4484/26/37/375402] | [online] | [local PDF] | ( IF=3.573 )
Q. Peng^*, L. Han, J. Lian, X. Wen, S. Liu, Z. Chen, N. Koratkar, and S. De, "Mechanical Degradation of Graphene by Epoxidation: Insight from First-principles Calculations" Physical Chemistry Chemical Physics, (2015), 17, 19484 - 19490 | [DOI: 10.1039/C5CP02986D] | [local PDF] | ( IF=4.493 )
G. Wang ^*, Q. Peng^*, G. R. Liu, and S. De, "Microscopic study of Equation of State of beta-HMX using reactive molecular dynamics simulations", RSC Advances,(2015), 5, 55892-55900, | [DOI: 10.1039/C5RA08062B] | [online] | [local PDF]
Q. Peng^*, Rahul, G. Wang, G. R. Liu, S. Grimme, and S. De, "Predicting Elastic Properties of beta-HMX from First-principles calculations" The Journal of Physical Chemistry B,(2015), 119, 5896--5903 | [DOI: 10.1021/acs.jpcb.5b00083] | [online] | [local PDF]
Z. Zhang, Y. Xie, Q. Peng, Y. Chen, "Geometry, stability and thermal transport of hydrogenated graphene nanoquilts" Solid State Communications,(2015), 213-214, 31--36. | [ DOI:10.1016/j.ssc.2015.04.014 | online ] | [local PDF]
Q. Peng^*, A. K. Dearden, X. Chen, C. Huang, X. Wen, and S. De, "Peculiar pressure effect on Poisson ratio of graphone as a strain damper" Nanoscale,(2015), 7, 9975--9979, | [DOI: 10.1039/C4NR07665F] | [online] | [local PDF] | ( IF=7.760 )
Q. Peng^*, Z. Chen and S. De, "A density functional theory study of the mechanical properties of graphane with van der Waals corrections", Mechanics of Advanced Materials and Structures (2015), 22, 717--721 | [DOI:10.1080/15376494.2013.839067] | [online] | [local PDF] | [bibtex]
Q. Peng^*, L. Han, X. Wen, S. Liu, Z. Chen, J. Lian, and S. De, " Mechanical properties and stabilities of g-ZnS monolayers " RSC Advances, (2015), 5, 11240 - 11247 | [DOI: 10.1039/C4RA13872D] | [online] | [local PDF]
Q. Peng^*, L. Han, X. Wen, S. Liu, Z. Chen, J. Lian, and S. De, "Mechanical properties and stabilities of alpha-Boron monolayers" Physical Chemistry Chemical Physics, (2015), 17(3), 2160 - 2168 | [DOI: 10.1039/C4CP04050C] | [online] | [local PDF] | ( IF=4.493 ).
G. Wang, G.R. Liu, Q. Peng, S. De, D.L. Feng, M.B. Liu, "A 3D smoothed particle hydrodynamics method with reactive flow model for the simulation of ANFO", Propellants, Explosives, Pyrotechnics (2015), 40, 566--575. | [DOI: 10.1002/prep.201400244] | [online] | [local PDF]

2014(5)
Q. Peng^* and S. De, "Elastic limits of silicane", Nanoscale,(2014), 6, 12071--12079 | [DOI: 10.1039/C4NR01831A] | [online] | [local PDF] | [bibtex] | ( IF=7.760 ) .
Q. Peng^*, Rahul, G. Wang, G.R. Liu, and S. De, "Structures, Mechanical Properties, Equations of State, and Electronic Properties of β-HMX under Hydrostatic Pressures: A DFT-D2 study", Physical Chemistry Chemical Physics, (2014), 16, 19972--19983. | [DOI:10.1039/C4CP02193B] | [online] | [local PDF] | [bibtex] | ( IF=4.493 ).
Q. Peng^*, W. Ji, J. Lian, X. Chen, H. Huang, F. Gao, and S. De, "Pressure effect on stabilities of self-Interstitials in HCP-Zirconium", Scientific Reports, (2014) 4, 5735. | [online (open access)] | [local PDF] | [DOI:10.1038/srep05735] | [bibtex] | ( IF=5.228 )
Q. Peng^*, A. Dearden, J. Crean, L. Han, S. Liu, X. Wen, and S. De, "New materials graphyne, graphdiyne, graphone, and graphane: review of properties, synthesis, and application in nanotechnology", Nanotechnology, Science and Applications, (2014),7,1-29. | [DOI:10.2147/NSA.S40324] | [online (open access)] | [local PDF] | [bibtex]
C. Huang, F. Libisch, Q. Peng, and E. A. Carter, "Time-dependent potential functional embedding theory", The Journal of Chemical Physics,(2014), 140, 124113. | [DOI:10.1063/1.4869538] | [online] | [local PDF] | [bibtex]

2013(13)
Q. Peng^* and S. De, "Mechanical properties and instabilities of ordered graphene oxide C6O monolayers", RSC Advances, (2013),3, 24337--24344. | [DOI:10.1039/C3RA44949A] | [online] | [local PDF] | [bibtex]
Q. Peng^* and S. De, "Outstanding mechanical properties of monolayer MoS2 and its application in elastic energy storage", Physical Chemistry Chemical Physics, (2013), 15, 19427--19437. | [DOI:10.1039/C3CP52879K] | [online] | [local PDF] | [bibtex] | ( IF=4.493 )
Y. Sun, Q. Peng, and G. Lu, "Quantum mechanical modeling of hydrogen assisted cracking in aluminum", Physical Review B, 88, 104109 (2013). | [DOI:10.1103/PhysRevB.88.104109] | [online] | [local PDF] | [bibtex]
Q. Peng^*, C. Liang, W. Ji and S. De, "Mechanical Properties of g-GaN: A First Principles Study", Applied Physics A, (2013), 113, 483--490 | [DOI:10.1007/s00339-013-7551-4] | [online] | [local PDF]
Q. Peng^*, J. Crean, A. Dearden, C. Huang, X. Wen, S. P. A. Bordas, and S. De, "Defect engineering of 2D monatonic-layer materials", Modern Physics Letters B, (2013) 27, 1330017. | [DOI:10.1142/S0217984913300172] | [online] | [local PDF] | [bibtex]
Q. Peng^*, X. Chen, W. Ji and S. De, "Chemically Tunning Mechanics of Graphene by BN", Advanced Engineering Materials, (2013), 15, 718--727. | [DOI:10.1002/adem.201300033] | [online] | [local PDF] | [bibtex]
Q. Peng^*, X. Wen, and S. De, "Mechanical stabilities of silicene", RSC Advances, (2013), 3, 13772--13781. | [DOI:10.1039/C3RA41347K] | [online] | [local PDF] | [bibtex]
Q. Peng^*, C. Liang, W. Ji, and S. De, "A First-principles Study of the Mechanical Properties of g-GeC", Mechanics of Materials, (2013) 64 135--141. | [DOI:10.1016/j.mechmat.2013.05.009] | [online] | [local PDF] | [bibtex]
Q. Peng^*, X. Chen, S. Liu, and S. De, "Mechanical Stabilities and Properties of Graphene-like Aluminum Nitride Predicted from First-principles Calculations", RSC Advances, (2013), 3, 7083--7092. | [DOI: 10.1039/C3RA40841H] | [online] | [local PDF] | [bibtex]
Q. Peng^*, W. Ji, H. Huang and S. De, "Axial Ratio Dependence of the Stability of Self-Interstitials in HCP Structures", Journal of Nuclear Materials, 437, 293--296 (2013) | [DOI:10.1016/j.jnucmat.2013.02.013] | [online] | [local PDF] | [bibtex]
Q. Peng^*, C. Liang, W. Ji, and S. De, "A Theoretical Analysis of the Effect of the Hydrogenation of Graphene to Graphane on Its Mechanical Properties", Physical Chemistry Chemical Physics, 15, 2003--2011 (2013). | [DOI:10.1039/C2CP43360E] | [online] | [local PDF] | [bibtex] | ( IF=4.493 )
Q. Peng^*, W. Ji, and S. De, "First-Principles study of the Effects of Mechanical Strains on the Radiation Hardness of Hexagonal Boron Nitride Monolayers", Nanoscale,5,695--703 (2013), | [DOI:10.1039/C2NR32366D] | [online] | [local PDF] | [bibtex] | ( IF=7.760 )
Q. Peng^*, C. Liang, W. Ji and S. De, "A First Principles Investigation of the Mechanical Properties of g-ZnO: the Graphene-like Hexagonal Zinc Oxide Monolayer", Computational Materials Science, 68, 320--324 (2013) | [DOI:10.1016/j.commatsci.2012.10.019] | [online] | [local PDF] | [bibtex]

2012(6)
Q. Peng^*, C. Liang, W. Ji and S. De, "A First Principles Investigation of the Mechanical Properties of g-TlN", Modeling and Numerical Simulation of Material Science, 2, 76--84 (2012), | [DOI:10.4236/mnsms.2012.24009] | [online] | [local PDF] | [bibtex]
Q. Peng^*, A. Zamiri, W. Ji and S. De, "Elastic Properties of Hybrid Graphene/Boron Nitride Monolayer", Acta Mechanica, 223, 2591--2596 (2012) | [DOI:10.1007/s00707-012-0714-0] | [online] | [local PDF] | [bibtex]
Q. Peng^*, W. Ji and S. De, "Mechanical Properties of Graphyne Monolayer: A First-Principles Study", Physical Chemistry Chemical Physics, 14, 13385-13391 (2012). | [DOI:10.1039/C2CP42387A] | [online] | [local PDF] | [bibtex] | ( IF=4.493 )
Q. Peng^*, W. Ji, H. Huang and S. De, "Stability of Self-interstitials in hcp-Zr", Journal of Nuclear Materials, 429, 233--236 (2012). | [DOI:10.1016/j.jnucmat.2012.06.010] | [online] | [local PDF] | [bibtex]
Q. Peng^*, W. Ji and S. De, "Mechanical Properties of the Hexagonal Boron Nitride Monolayer: ab initio Study", Computational Materials Science, 56, 11--17 (2012) | [DOI:10.1016/j.commatsci.2011.12.029] | [online] | [local PDF] | [bibtex] | [Most Cited Computational Materials Science Articles] | [screen snapshot]
Q. Peng^* and S. De, "Tunable Band Gaps of Mono-layer Hexagonal BNC Heterostructures", Physica E: Low-dimensional Systems and Nanostructures, 44, 1662--1666 (2012) | [DOI:10.1016/j.physe.2012.04.011] | [online] | [local PDF] | [bibtex]

2011(2)
Q. Peng^* and R. E. Cohen, "Origin of Pyroelectricity in LiNbO3", Physical Review B, 83, 220103(R) (2011) | [DOI:10.1103/PhysRevB.83.220103] | [online] | [local PDF] | [bibtex]
Q. Peng^* and G. Lu, "A comparative study of fracture in Al: quantum mechanical vs. empirical atomistic description", Journal of the Mechanics and Physics of Solids, 59, 775 (2011) | [DOI:10.1016/j.jmps.2011.01.008] | [online] | [local PDF] | [bibtex] | [" Featured Articles " in "Advances In Engineering"] | ( IF=4.289 ).

2010(5)
Y. Zhao, C. Wang, Q. Peng and G. Lu, "Error Analysis and Applications of a General QM/MM Approach", Computational Materials Science., 50, 714 (2010). | [DOI:10.1016/j.commatsci.2010.09.038] | [online] | [local PDF] | [bibtex]
X. Zhang, Q. Peng and G. Lu, "Self-consistent embedding quantum mechanics/molecular mechanics method with applications to metals.", Physical Review B, 82, 134120 (2010) | [DOI:10.1103/PhysRevB.82.134120] | [online] | [local PDF] | [bibtex]
Q. Peng^*, X. Zhang, C. Huang, E. A. Carter and G. Lu, "Quantum Mechanical Study of Solid Solution Effects on Dislocation Nucleation During Nanoindentation", Modelling and Simulation in Materials Science and Engineering, 18, 075003 (2010) | [DOI:10.1088/0965-0393/18/7/075003] | [online] | [local PDF] | [bibtex]
Q. Peng^*, X. Zhang and G. Lu, "Structure, mechanical and thermodynamic stability of vacancy clusters in Cu", Modelling and Simulation in Materials Science and Engineering, 18, 055009 (2010) | [DOI:10.1088/0965-0393/18/5/055009] | [online] | [local PDF] | [bibtex]
Q. Peng^*, X. Zhang, and G. Lu, "Quantum mechanical simulations of nanoindentation of Al thin film", Computational Materials Science, 47, 769 (2010) | [DOI:10.1016/j.commatsci.2009.11.002] | [online] | [local PDF] | [bibtex]

1998-2009(2)
Q. Peng, X. Zhang, L. Hung, E. A. Carter, and G. Lu, "Quantum Simulation of Materials at Micron Scales and Beyond," Physical Review B, 78, 054118 (2008). | [DOI:10.1103/PhysRevB.78.054118] | [online] | [local PDF] | [bibtex] | [selected as "PRB Editors Suggestions"]
M. Utz, Q. Peng, M. Nandagopal, Athermal Simulation of Plastic Deformation in amorphous Solids at Constant Pressure, Journal of Polymer Science Part B: Polymer Physics, 42, 2057-2065 (2004) | [DOI:10.1002/polb.20092] | [online] | [local PDF] | [bibtex]

B: Peer-reviewed Conference Proceedings (full paper)
(Subtotle: 5)
G. Wang, G. R. Liu, Q. Peng, and S. De, "A micro-macro coupling approach of MD-SPH method for reactive energetic materials", 19th Biennial Conference on Shock Compression of Condensed Matter (SCCM-2015), Location: Tampa, FL, USA, 2015; AIP Conference Proceedings 1793, 050006 (2017); | [DOI:10.1063/1.4971540] | [online] | [local PDF]
Q. Peng^* and S. De, "A first-principles investigation of the equation of states and molecular hot spots of β-cyclotetramethylene tetranitramine (HMX), 15th International Detonation Symposium Location: San Francisco, CA, 2014 | [online] | [local PDF]
Q. Peng^*, M. A. Barootkoob, C. Roychoudhuri, "What can we learn by differentiating between the physical processes behind interference and diffraction phenomena?", Proc. of SPIE, 7421, 74210B (2009). | [DOI:10.1117/12.828572] | [online] | [local PDF] | [bibtex]
G. Lu, Q. Peng, X. Zhang, L. Hung, E. A. Carter, "Quantum Simulation of Materials at Micron Scales and Beyond," Oberwolfach Reports, Volume 5, Issue 2, 1117 (2008). | [DOI:10.4171/OWR/2008/21] | [online] | [local PDF] | [bibtex]
C. Roychoudhuri, N. S. Prasad and Q. Peng, "Can the hypothesis ‘photon interferes only with itself’ be reconciled with superposition of light from multiple beams or sources?", Proc. of SPIE, 6664, 66640S1 (2007). | [DOI:10.1117/12.734363] | [online] | [local PDF] | [bibtex]

C: Book Chapters
(Subtotle: 4)
Silicene: Structures, Properties and Functions
Q. Peng^*, Xiaodong Wen, Sheng Liu, and S. De, "Mechanical stabilities and properties of silicene predicted from first-principles calculations", in book "Silicene: Structures, Properties and Functions". Nova publishers 2016,
L. Jiang, Z. Yang, and Q. Peng^*, "Mechanical Stabilities and Properties of Graphene-like Two-Dimensional III-Nitrides", in book " Computational and TheoreticalNanoscience of Two-Dimensional Materials", edited by Renqiang Zhu. (2016) Springer. | [local PDF]
Q. Peng^*, and S. De, "Mechanical stabilities and properties of graphene, and its modification by BN predicted from first-principles calculations", Chapter 5 in book "Graphene Science Handbook", Vol 4 "Mechanical and Chemical Properties". Edited by Mahmood Aliofkhazraei, Nasar Ali, William I. Milne, Cengiz S. Ozkan, Stanislaw Mitura, and Juana L. Gervasoni CRC Press 2016, Print ISBN: 978-1-4665-9123-3, eBook ISBN: 978-1-4665-9124-0, | [on line] | [local PDF]
Q. Peng^*,"First-Principles Quantum Simulations", Chapter 1 in book "Nanoindentation in Materials Science", edited by Jiri Nemecek. (2012) InTech, ISBN 980-953-307-282-6. [open access online] | [downloads 1403] | [local PDF] | [bibtex]