| Year |
Citation |
Score |
| 2020 |
Jia XM, Qian HJ, Lu ZY. The interfacial structure and dynamics in a polymer nanocomposite containing small attractive nanoparticles: a full atomistic molecular dynamics simulation study. Physical Chemistry Chemical Physics : Pccp. 22: 11400-11408. PMID 32374336 DOI: 10.1039/D0Cp00799D |
0.421 |
|
| 2020 |
Zhang YY, Jia XM, Shi R, Li SJ, Zhao H, Qian HJ, Lu ZY. Synthesis of Polymer Single-Chain Nanoparticle with High Compactness in Cosolvent Condition: A Computer Simulation Study. Macromolecular Rapid Communications. e1900655. PMID 32134543 DOI: 10.1002/Marc.201900655 |
0.4 |
|
| 2020 |
Kim I, Shi R, Choe Y, Kim EJ, Kim BJ, Qian H, Li S. Stabilization of complex morphologies in highly disperse AB diblock copolymers Polymer. 198: 122519. DOI: 10.1016/J.Polymer.2020.122519 |
0.361 |
|
| 2019 |
Chen T, Zhao HY, Shi R, Lin WF, Jia XM, Qian HJ, Lu ZY, Zhang XX, Li YK, Sun ZY. An unexpected N-dependence in the viscosity reduction in all-polymer nanocomposite. Nature Communications. 10: 5552. PMID 31804474 DOI: 10.1038/S41467-019-13410-Z |
0.381 |
|
| 2019 |
Li SJ, Qian HJ, Lu ZY. A comparative study on the dynamic heterogeneity of supercooled polymers under nanoconfinement. Physical Chemistry Chemical Physics : Pccp. PMID 31287116 DOI: 10.1039/C9Cp02550B |
0.352 |
|
| 2019 |
Chai S, Cao X, Xu F, Zhai L, Qian HJ, Chen Q, Wu L, Li H. Multiscale Self-Assembly of Mobile-Ligand Molecular Nanoparticles for Hierarchical Nanocomposites. Acs Nano. PMID 31184135 DOI: 10.1021/Acsnano.9B02569 |
0.346 |
|
| 2019 |
Wu JB, Li SJ, Liu H, Qian HJ, Lu ZY. Dynamics and reaction kinetics of coarse-grained bulk vitrimers: a molecular dynamics study. Physical Chemistry Chemical Physics : Pccp. PMID 31183479 DOI: 10.1039/C9Cp01766F |
0.379 |
|
| 2019 |
Li SJ, Qian HJ, Lu ZY. A simulation study on the glass transition behavior and relevant segmental dynamics in free-standing polymer nanocomposite films. Soft Matter. PMID 31111851 DOI: 10.1039/C9Sm00267G |
0.339 |
|
| 2019 |
Shi R, Qian HJ, Lu ZY. Tuning cavitation and crazing in polymer nanocomposite glasses containing bimodal grafted nanoparticles at the nanoparticle/polymer interface. Physical Chemistry Chemical Physics : Pccp. PMID 30883633 DOI: 10.1039/C9Cp00208A |
0.355 |
|
| 2019 |
Yu L, Shi R, Qian HJ, Lu ZY. Versatile fabrication of patchy nanoparticles via patterning of grafted diblock copolymers on NP surface. Physical Chemistry Chemical Physics : Pccp. PMID 30601534 DOI: 10.1039/C8Cp06699J |
0.324 |
|
| 2019 |
Shi R, Qian H, Lu Z. Interfacial Tuning of the Cavitation and Strain-Softening Behavior of Polymer/Nanoparticle Composites in the Glassy State Macromolecules. 52: 7353-7360. DOI: 10.1021/Acs.Macromol.9B01312 |
0.347 |
|
| 2018 |
Ren KX, Jia XM, Jiao GS, Chen T, Qian HJ, Lu ZY. Interfacial Properties and Hopping Diffusion of Small Nanoparticle in Polymer/Nanoparticle Composite with Attractive Interaction on Side Group. Polymers. 10. PMID 30966632 DOI: 10.3390/Polym10060598 |
0.367 |
|
| 2018 |
Cui S, Zhang S, Qian HJ, Lu ZY, Liu Z, Zhang H, Chi L, Ju H. Towards Unveiling the Exact Molecular Structure of Amorphous Red Phosphorus by Single-molecule Studies. Angewandte Chemie (International Ed. in English). PMID 30506965 DOI: 10.1002/Anie.201811152 |
0.302 |
|
| 2018 |
Li SJ, Qian HJ, Lu ZY. Translational and rotational dynamics of an ultra-thin nanorod probe particle in linear polymer melts. Physical Chemistry Chemical Physics : Pccp. PMID 30070283 DOI: 10.1039/C8Cp03653E |
0.38 |
|
| 2018 |
Jiao G, Li Y, Qian H, Liu J, Lu Z. Disperse cyclic diblock copolymer: another promising candidate for fabricating irregular bicontinuous structure Molecular Simulation. 44: 137-146. DOI: 10.1080/08927022.2017.1350784 |
0.345 |
|
| 2018 |
Zhu Y, Pan D, Li Z, Liu H, Qian H, Zhao Y, Lu Z, Sun Z. Employing multi-GPU power for molecular dynamics simulation: an extension of GALAMOST Molecular Physics. 116: 1065-1077. DOI: 10.1080/00268976.2018.1434904 |
0.307 |
|
| 2018 |
Liu H, Zhao H, Müller-Plathe F, Qian H, Sun Z, Lu Z. Distribution of the Number of Polymer Chains Grafted on Nanoparticles Fabricated by Grafting-to and Grafting-from Procedures Macromolecules. 51: 3758-3766. DOI: 10.1021/Acs.Macromol.8B00309 |
0.313 |
|
| 2017 |
Gao HM, Liu H, Qian HJ, Jiao GS, Lu ZY. Multiscale simulations of ligand adsorption and exchange on gold nanoparticles. Physical Chemistry Chemical Physics : Pccp. PMID 29271449 DOI: 10.1039/C7Cp07039J |
0.309 |
|
| 2017 |
Cheng B, Qian L, Qian HJ, Lu ZY, Cui S. Effects of stereo-regularity on the single-chain mechanics of polylactic acid and its implications on the physical properties of bulk materials. Nanoscale. PMID 28936502 DOI: 10.1039/C7Nr06483G |
0.339 |
|
| 2017 |
Shi R, Qian HJ, Lu ZY. Computer simulation study on the self-assembly of unimodal and bimodal polymer-grafted nanoparticles in a polymer melt. Physical Chemistry Chemical Physics : Pccp. PMID 28612884 DOI: 10.1039/C7Cp01905J |
0.34 |
|
| 2017 |
Qian H, Eres G, Irle S. Quantum chemical molecular dynamics simulation of carbon nanotube–graphene fusion Molecular Simulation. 43: 1269-1276. DOI: 10.1080/08927022.2017.1328555 |
0.611 |
|
| 2017 |
Wang Y, Qian H, Wu Z, Irle S. QM/MD Simulations on Graphene Hydrogenation/Deuteration: CxH/D Formation Mechanism and Isotope Effect The Journal of Physical Chemistry C. 121: 8480-8489. DOI: 10.1021/Acs.Jpcc.7B01662 |
0.546 |
|
| 2017 |
Chen T, Qian H, Lu Z. Diffusion dynamics of nanoparticle and its coupling with polymers in polymer nanocomposites Chemical Physics Letters. 687: 96-100. DOI: 10.1016/J.Cplett.2017.09.010 |
0.368 |
|
| 2017 |
Jiao G, Qian H, Lu Z. Temperature induced transition from acceleration to deceleration of the diffusion of polymers by soft nanoparticles in their composite Chemical Physics Letters. 677: 152-155. DOI: 10.1016/J.Cplett.2017.04.015 |
0.343 |
|
| 2017 |
Yang S, Lu Z, Qian H, Wang Y, Han J. A hybrid parallel architecture for electrostatic interactions in the simulation of dissipative particle dynamics Computer Physics Communications. 220: 376-389. DOI: 10.1016/J.Cpc.2017.07.005 |
0.324 |
|
| 2017 |
Qian H, Wang Y, Morokuma K. Quantum mechanical simulation reveals the role of cold helium atoms and the coexistence of bottom-up and top-down formation mechanisms of buckminsterfullerene from carbon vapor Carbon. 114: 635-641. DOI: 10.1016/J.Carbon.2016.12.062 |
0.536 |
|
| 2017 |
Jia X, Shi R, Jiao G, Chen T, Qian H, Lu Z. Temperature Effect on Interfacial Structure and Dynamics Properties in Polymer/Single-Chain Nanoparticle Composite Macromolecular Chemistry and Physics. 218: 1700029. DOI: 10.1002/Macp.201700029 |
0.402 |
|
| 2016 |
Luo Z, Zhang B, Qian HJ, Lu ZY, Cui S. Effect of the size of solvent molecules on the single-chain mechanics of poly(ethylene glycol): implications on a novel design of a molecular motor. Nanoscale. PMID 27722448 DOI: 10.1039/C6Nr05863A |
0.352 |
|
| 2016 |
Li SJ, Xie SJ, Li YC, Qian HJ, Lu ZY. Influence of molecular-weight polydispersity on the glass transition of polymers. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 93: 012613. PMID 26871128 DOI: 10.1103/Physreve.93.012613 |
0.343 |
|
| 2016 |
Jiao M, Song W, Qian HJ, Wang Y, Wu Z, Irle S, Morokuma K. QM/MD studies on graphene growth from small islands on the Ni(111) surface. Nanoscale. PMID 26785739 DOI: 10.1039/C5Nr07680C |
0.666 |
|
| 2016 |
Jiao GS, Li Y, Qian HJ, Lu ZY. Computer simulation study of polydispersity effect on the phase behavior of short diblock copolymers Polymer (United Kingdom). 96: 6-12. DOI: 10.1016/J.Polymer.2016.04.065 |
0.377 |
|
| 2015 |
Xie SJ, Qian HJ, Lu ZY. The glass transition of polymers with different side-chain stiffness confined in free-standing thin films. The Journal of Chemical Physics. 142: 074902. PMID 25702026 DOI: 10.1063/1.4908047 |
0.372 |
|
| 2015 |
Chen T, Qian HJ, Zhu YL, Lu ZY. Structure and dynamics properties at interphase region in the composite of polystyrene and cross-linked polystyrene soft nanoparticle Macromolecules. 48: 2751-2760. DOI: 10.1021/Ma502383N |
0.345 |
|
| 2015 |
Li D, Jia X, Cao X, Xu T, Li H, Qian H, Wu L. Controllable Nanostructure Formation through Enthalpy-Driven Assembly of Polyoxometalate Clusters and Block Copolymers Macromolecules. 48: 4104-4114. DOI: 10.1021/Acs.Macromol.5B00712 |
0.334 |
|
| 2015 |
Bao Y, Qian HJ, Lu ZY, Cui S. Revealing the Hydrophobicity of Natural Cellulose by Single-Molecule Experiments Macromolecules. 48: 3685-3690. DOI: 10.1021/Acs.Macromol.5B00260 |
0.346 |
|
| 2015 |
Xie SJ, Qian HJ, Lu ZY. Hard and soft confinement effects on the glass transition of polymers confined to nanopores Polymer (United Kingdom). 56: 545-552. DOI: 10.1016/J.Polymer.2014.11.049 |
0.349 |
|
| 2014 |
Xie SJ, Qian HJ, Lu ZY. Polymer brushes: a controllable system with adjustable glass transition temperature of fragile glass formers. The Journal of Chemical Physics. 140: 044901. PMID 25669577 DOI: 10.1063/1.4862234 |
0.352 |
|
| 2014 |
Bao Y, Qian HJ, Lu ZY, Cui S. The unexpected flexibility of natural cellulose at a single-chain level and its implications to the design of nano materials. Nanoscale. 6: 13421-4. PMID 25273855 DOI: 10.1039/C4Nr04862H |
0.311 |
|
| 2014 |
Goyal P, Qian HJ, Irle S, Lu X, Roston D, Mori T, Elstner M, Cui Q. Molecular simulation of water and hydration effects in different environments: challenges and developments for DFTB based models. The Journal of Physical Chemistry. B. 118: 11007-27. PMID 25166899 DOI: 10.1021/Jp503372V |
0.512 |
|
| 2014 |
Li B, Zhao L, Qian HJ, Lu ZY. Coarse-grained simulation study on the self-assembly of miktoarm star-like block copolymers in various solvent conditions. Soft Matter. 10: 2245-52. PMID 24652464 DOI: 10.1039/C3Sm52660G |
0.342 |
|
| 2014 |
Wang Y, Page AJ, Li HB, Qian HJ, Jiao MG, Wu ZJ, Morokuma K, Irle S. Step-edge self-assembly during graphene nucleation on a nickel surface: QM/MD simulations. Nanoscale. 6: 140-4. PMID 24202187 DOI: 10.1039/C3Nr04694J |
0.646 |
|
| 2014 |
Li Y, Zhu Y, Li Y, Qian H, Sun C. Self-assembly of two-patch particles in solution: a Brownian dynamics simulation study Molecular Simulation. 40: 449-457. DOI: 10.1080/08927022.2013.819430 |
0.321 |
|
| 2014 |
Jiao M, Qian H, Page A, Li K, Wang Y, Wu Z, Irle S, Morokuma K. Graphene nucleation from amorphous nickel carbides: QM/MD studies on the role of subsurface carbon density Journal of Physical Chemistry C. 118: 11078-11084. DOI: 10.1021/Jp4123612 |
0.656 |
|
| 2014 |
Wang Y, Gao X, Qian HJ, Ohta Y, Wu X, Eres G, Morokuma K, Irle S. Quantum chemical simulations reveal acetylene-based growth mechanisms in the chemical vapor deposition synthesis of carbon nanotubes Carbon. 72: 22-37. DOI: 10.1016/J.Carbon.2014.01.020 |
0.644 |
|
| 2013 |
Wang W, Zhu YL, Qian HJ, Lu ZY. Synthesize multiblock copolymers via complex formations between β-cyclodextrin and adamantane groups terminated at diblock copolymer ends: a Brownian dynamics simulation study. The Journal of Physical Chemistry. B. 117: 16283-91. PMID 24261696 DOI: 10.1021/Jp4073137 |
0.337 |
|
| 2013 |
Zhu YL, Liu H, Li ZW, Qian HJ, Milano G, Lu ZY. GALAMOST: GPU-accelerated large-scale molecular simulation toolkit. Journal of Computational Chemistry. 34: 2197-211. PMID 24137668 DOI: 10.1002/Jcc.23365 |
0.397 |
|
| 2013 |
Li Y, Qian HJ, Lu ZY, Shi AC. Note: Effects of polydispersity on the phase behavior of AB diblock and BAB triblock copolymer melts: A dissipative particle dynamics simulation study. The Journal of Chemical Physics. 139: 096101. PMID 24028133 DOI: 10.1063/1.4820235 |
0.354 |
|
| 2013 |
Morita M, Norimatsu W, Qian HJ, Irle S, Kusunoki M. Atom-by-atom simulations of graphene growth by decomposition of SiC (0001): Impact of the substrate steps Applied Physics Letters. 103. DOI: 10.1063/1.4824425 |
0.58 |
|
| 2013 |
Li Y, Qian H, Lu Z, Shi A. Enhancing composition window of bicontinuous structures by designed polydispersity distribution of ABA triblock copolymers Polymer. 54: 6253-6260. DOI: 10.1016/J.Polymer.2013.09.022 |
0.338 |
|
| 2012 |
Xie SJ, Qian HJ, Lu ZY. The influence of internal rotational barriers and temperature on static and dynamic properties of bulk atactic polystyrene. The Journal of Chemical Physics. 137: 244903. PMID 23277952 DOI: 10.1063/1.4772404 |
0.362 |
|
| 2012 |
Wang Y, Qian HJ, Morokuma K, Irle S. Coupled cluster and density functional theory calculations of atomic hydrogen chemisorption on pyrene and coronene as model systems for graphene hydrogenation. The Journal of Physical Chemistry. A. 116: 7154-60. PMID 22646976 DOI: 10.1021/Jp3023666 |
0.62 |
|
| 2011 |
Qian HJ, van Duin AC, Morokuma K, Irle S. Reactive Molecular Dynamics Simulation of Fullerene Combustion Synthesis: ReaxFF vs DFTB Potentials. Journal of Chemical Theory and Computation. 7: 2040-2048. PMID 26606475 DOI: 10.1021/Ct200197V |
0.654 |
|
| 2011 |
Wang Y, Page AJ, Nishimoto Y, Qian HJ, Morokuma K, Irle S. Template effect in the competition between Haeckelite and graphene growth on Ni(111): quantum chemical molecular dynamics simulations. Journal of the American Chemical Society. 133: 18837-42. PMID 21967405 DOI: 10.1021/Ja2064654 |
0.742 |
|
| 2011 |
Wang H, Liu Y, Qian H, Lu Z. Dissipative particle dynamics simulation study on complex structure transitions of vesicles formed by comb-like block copolymers Polymer. 52: 2094-2101. DOI: 10.1016/J.Polymer.2011.02.045 |
0.349 |
|
| 2009 |
Qian HJ, Liew CC, Müller-Plathe F. Effective control of the transport coefficients of a coarse-grained liquid and polymer models using the dissipative particle dynamics and Lowe-Andersen equations of motion. Physical Chemistry Chemical Physics : Pccp. 11: 1962-9. PMID 19280007 DOI: 10.1039/B817584E |
0.362 |
|
| 2008 |
Liu H, Xue YH, Qian HJ, Lu ZY, Sun CC. A practical method to avoid bond crossing in two-dimensional dissipative particle dynamics simulations. The Journal of Chemical Physics. 129: 024902. PMID 18624558 DOI: 10.1063/1.2953694 |
0.351 |
|
| 2008 |
Qian H, Carbone P, Chen X, Karimi-Varzaneh HA, Liew CC, Müller-Plathe F. Temperature-Transferable Coarse-Grained potentials for ethylbenzene, polystyrene, and their mixtures Macromolecules. 41: 9919-9929. DOI: 10.1021/Ma801910R |
0.314 |
|
| 2008 |
Wang X, Qian H, Chen L, Lu Z, Li Z. Dissipative particle dynamics simulation on the polymer membrane formation by immersion precipitation Journal of Membrane Science. 311: 251-258. DOI: 10.1016/J.Memsci.2007.12.024 |
0.344 |
|
| 2007 |
Liu H, Qian HJ, Zhao Y, Lu ZY. Dissipative particle dynamics simulation study on the binary mixture phase separation coupled with polymerization. The Journal of Chemical Physics. 127: 144903. PMID 17935435 DOI: 10.1063/1.2790005 |
0.329 |
|
| 2007 |
Qian HJ, Chen LJ, Lu ZY, Li ZS. Surface diffusion dynamics of a single polymer chain in dilute solution. Physical Review Letters. 99: 068301. PMID 17930873 DOI: 10.1103/Physrevlett.99.068301 |
0.359 |
|
| 2007 |
He Y, Qian H, Lu Z, Li Z. Polymer translocation through a nanopore in mesoscopic simulations Polymer. 48: 3601-3606. DOI: 10.1016/J.Polymer.2007.04.016 |
0.362 |
|
| 2007 |
Chen Q, Ma N, Qian H, Wang L, Lu Z. Layer-by-Layer assembly of two polyacrylate derivatives: Effect of solvent composition and side-chain structure Polymer. 48: 2659-2664. DOI: 10.1016/J.Polymer.2007.03.011 |
0.377 |
|
| 2006 |
Chen LJ, Qian HJ, Lu ZY, Li ZS, Sun CC. An automatic coarse-graining and fine-graining simulation method: application on polyethylene. The Journal of Physical Chemistry. B. 110: 24093-100. PMID 17125381 DOI: 10.1021/Jp0644558 |
0.374 |
|
| 2006 |
Liu W, Qian HJ, Lu ZY, Li ZS, Sun CC. Dissipative particle dynamics study on the morphology changes of diblock copolymer lamellar microdomains due to steady shear. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 74: 021802. PMID 17025461 DOI: 10.1103/Physreve.74.021802 |
0.336 |
|
| 2006 |
Qian HJ, Chen LJ, Lu ZY, Li ZS, Sun CC. The dependence of nanostructures on the molecule rigidity of A2(B4)2-type miktoarm block copolymer. The Journal of Chemical Physics. 124: 14903. PMID 16409059 DOI: 10.1063/1.2145756 |
0.336 |
|
| 2005 |
Qian HJ, Lu ZY, Chen LJ, Li ZS, Sun CC. Dissipative particle dynamics study on the interfaces in incompatible A/B homopolymer blends and with their block copolymers. The Journal of Chemical Physics. 122: 184907. PMID 15918765 DOI: 10.1063/1.1897694 |
0.34 |
|
| 2005 |
Chen LJ, Lu ZY, Qian HJ, Li ZS, Sun CC. The effects of Lowe-Andersen temperature controlling method on the polymer properties in mesoscopic simulations. The Journal of Chemical Physics. 122: 104907. PMID 15836358 DOI: 10.1063/1.1860351 |
0.39 |
|
| 2005 |
Qian H, Lu Z, Chen L, Li Z, Sun C. Computer Simulation of Cyclic Block Copolymer Microphase Separation Macromolecules. 38: 1395-1401. DOI: 10.1021/Ma0478658 |
0.369 |
|
| 2004 |
Yang H, Ze-Sheng L, Qian H, Yang Y, Zhang X, Sun C. Molecular dynamics simulation studies of binary blend miscibility of poly(3-hydroxybutyrate) and poly(ethylene oxide) Polymer. 45: 453-457. DOI: 10.1016/J.Polymer.2003.11.021 |
0.387 |
|
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