| Year |
Citation |
Score |
| 2019 |
Wu L, Sun H. Manipulation of cholesteric liquid crystal phase behavior and molecular assembly by molecular chirality. Physical Review. E. 100: 022703. PMID 31574769 DOI: 10.1103/Physreve.100.022703 |
0.347 |
|
| 2019 |
Gong Z, Sun H. Pressure-viscosity relation of 2,2,4-trimethylhexane predicted using all-atom TEAM force field Fluid Phase Equilibria. 497: 64-70. DOI: 10.1016/J.Fluid.2019.06.008 |
0.38 |
|
| 2018 |
Zhang Y, Shen X, Gong Z, Han L, Sun H, Che S. Single-crystalline MFI Zeolite with Sheet-like Mesopores Layered along the a Axis. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 30353580 DOI: 10.1002/Chem.201804841 |
0.31 |
|
| 2018 |
Gong Z, Wu Y, Wu L, Sun H. Predicting Thermodynamic Properties of Alkanes by High-throughput Force Field Simulation and Machine Learning. Journal of Chemical Information and Modeling. PMID 30205676 DOI: 10.1021/Acs.Jcim.8B00407 |
0.436 |
|
| 2018 |
Gong Z, Sun H, Eichinger BE. On the Temperature Transferability of Force Field Parameters for Dispersion Interactions. Journal of Chemical Theory and Computation. PMID 29800527 DOI: 10.1021/Acs.Jctc.8B00104 |
0.414 |
|
| 2018 |
Huang H, Wu L, Xiong H, Sun H. A Transferrable Coarse-Grained Force Field for Simulations of Polyethers and Polyether Blends Macromolecules. 52: 249-261. DOI: 10.1021/Acs.Macromol.8B01802 |
0.441 |
|
| 2018 |
Jia X, Zhang Y, Gong Z, Wang B, Zhu Z, Jiang J, Xu H, Sun H, Han L, Wu P, Che S. Bolaform Molecules Directing Intergrown Zeolites The Journal of Physical Chemistry C. 122: 9117-9126. DOI: 10.1021/Acs.Jpcc.8B02946 |
0.317 |
|
| 2017 |
Wu L, Sun H. Cholesteric ordering predicted using a coarse-grained polymeric model with helical interactions. Soft Matter. PMID 29211101 DOI: 10.1039/C7Sm02077E |
0.377 |
|
| 2017 |
Gong Z, Sun H. A Coarse-Grained Force Field Parameterized for MgCl2 and CaCl2 Aqueous Solutions. Journal of Chemical Information and Modeling. PMID 28657310 DOI: 10.1021/Acs.Jcim.7B00206 |
0.372 |
|
| 2017 |
Yang C, Shen Z, Wu L, Tang H, Zhao L, Cao F, Sun H. Prediction of self-assemblies of sodium dodecyl sulfate and fragrance additives using coarse-grained force fields. Journal of Molecular Modeling. 23: 211. PMID 28643001 DOI: 10.1007/S00894-017-3364-2 |
0.432 |
|
| 2017 |
Sun H. 4th International Conference on Molecular Simulation 2016 Molecular Simulation. 43: 969-970. DOI: 10.1080/08927022.2017.1361194 |
0.319 |
|
| 2017 |
Ma J, Zhang Z, Xiang Y, Cao F, Sun H. On the prediction of transport properties of ionic liquid using 1-n-butylmethylpyridinium tetrafluoroborate as an example Molecular Simulation. 43: 1502-1512. DOI: 10.1080/08927022.2017.1321760 |
0.376 |
|
| 2017 |
Wu L, Chen L, Sun H. On accuracy of predicting densities and solubility parameters of polymers using atomistic simulations Molecular Simulation. 43: 510-518. DOI: 10.1080/08927022.2016.1269258 |
0.348 |
|
| 2017 |
Cao F, Gong Z, Wu Y, Sun H. A high-throughput computing procedure for predicting vapor-liquid equilibria of binary mixtures – Using carbon dioxide and n-alkanes as examples Fluid Phase Equilibria. 452: 58-68. DOI: 10.1016/J.Fluid.2017.08.021 |
0.378 |
|
| 2016 |
Cao F, Deetz JD, Sun H. A Free Energy-Based Coarse-Grained Force Field for Binary Mixtures of Hydrocarbons, Nitrogen, Oxygen, and Carbon Dioxide. Journal of Chemical Information and Modeling. PMID 28029243 DOI: 10.1021/Acs.Jcim.6B00685 |
0.423 |
|
| 2016 |
Sun H, Jin Z, Yang C, Akkermans RL, Robertson SH, Spenley NA, Miller S, Todd SM. COMPASS II: extended coverage for polymer and drug-like molecule databases. Journal of Molecular Modeling. 22: 47. PMID 26815034 DOI: 10.1007/S00894-016-2909-0 |
0.393 |
|
| 2016 |
Cao F, Jing Z, Sun H. Predicting the adsorption of n-perfluorohexane (n-C6F14) on BAM-P109 activated carbon using an ab initio force field Adsorption Science & Technology. 34: 110-122. DOI: 10.1177/0263617415619532 |
0.579 |
|
| 2015 |
Jing Z, Sun H. A Comment on the Reweighting Method for Accelerated Molecular Dynamics Simulations. Journal of Chemical Theory and Computation. 11: 2395-2397. PMID 26575539 DOI: 10.1021/acs.jctc.5b00236 |
0.483 |
|
| 2015 |
Cao F, Sun H. Transferability and Nonbond Functional Form of Coarse Grained Force Field - Tested on Linear Alkanes. Journal of Chemical Theory and Computation. 11: 4760-9. PMID 26574265 DOI: 10.1021/acs.jctc.5b00573 |
0.325 |
|
| 2015 |
Jin Z, Yang C, Cao F, Li F, Jing Z, Chen L, Shen Z, Xin L, Tong S, Sun H. Hierarchical atom type definitions and extensible all-atom force fields. Journal of Computational Chemistry. PMID 26537332 DOI: 10.1002/Jcc.24244 |
0.589 |
|
| 2015 |
Xin L, Sun H, Xu R, Yan W. Origin of the structure-directing effect resulting in identical topological open-framework materials. Scientific Reports. 5: 14940. PMID 26447528 DOI: 10.1038/Srep14940 |
0.323 |
|
| 2015 |
Jing Z, Xin L, Sun H. Replica exchange reactive molecular dynamics simulations of initial reactions in zeolite synthesis. Physical Chemistry Chemical Physics : Pccp. 17: 25421-8. PMID 26365615 DOI: 10.1039/C5Cp03063C |
0.579 |
|
| 2015 |
Jing Z, Sun H. A Comment on the Reweighting Method for Accelerated Molecular Dynamics Simulations Journal of Chemical Theory and Computation. 11: 2395-2397. DOI: 10.1021/acs.jctc.5b00236 |
0.479 |
|
| 2014 |
Xu D, Ma Y, Jing Z, Han L, Singh B, Feng J, Shen X, Cao F, Oleynikov P, Sun H, Terasaki O, Che S. π-π interaction of aromatic groups in amphiphilic molecules directing for single-crystalline mesostructured zeolite nanosheets. Nature Communications. 5: 4262. PMID 24957696 DOI: 10.1038/Ncomms5262 |
0.516 |
|
| 2014 |
Cheng T, Jaramillo-Botero A, Goddard WA, Sun H. Adaptive accelerated ReaxFF reactive dynamics with validation from simulating hydrogen combustion. Journal of the American Chemical Society. 136: 9434-42. PMID 24885152 DOI: 10.1021/Ja5037258 |
0.41 |
|
| 2014 |
Sun Y, Sun H. An all-atom force field developed for Zn₄O(RCO₂)₆ metal organic frameworks. Journal of Molecular Modeling. 20: 2146. PMID 24562858 DOI: 10.1007/S00894-014-2146-3 |
0.444 |
|
| 2014 |
Cao F, Sun Y, Wang L, Sun H. Kinetic effects in predicting adsorption using the GCMC method-using CO2 adsorption on ZIFs as an example Rsc Advances. 4: 27571-27581. DOI: 10.1039/C4Ra03768E |
0.399 |
|
| 2014 |
Cheng T, Jaramillo-Botero A, Goddard WA, Sun H. Correction to Adaptive Accelerated ReaxFF Reactive Dynamics with Validation from Simulating Hydrogen Combustion Journal of the American Chemical Society. 136: 13467-13467. DOI: 10.1021/Ja507045Z |
0.412 |
|
| 2014 |
Xu D, Jing Z, Cao F, Sun H, Che S. Surfactants with aromatic-group tail and single quaternary ammonium head for directing single-crystalline mesostructured zeolite nanosheets Chemistry of Materials. 26: 4612-4619. DOI: 10.1021/Cm502027J |
0.493 |
|
| 2014 |
Wang L, Chen L, Sun H. Predicting adsorption of n-perfluorohexane (n-C6F14) on BCR-704 zeolite using the first principle force field method Fluid Phase Equilibria. 366: 159-164. DOI: 10.1016/J.Fluid.2013.09.038 |
0.432 |
|
| 2014 |
Liu Y, Li F, Sun H. Thermal decomposition of FOX-7 studied by ab initio molecular dynamics simulations Theoretical Chemistry Accounts. 133. DOI: 10.1007/S00214-014-1567-5 |
0.399 |
|
| 2013 |
Sun Y, Sun H. Interactions of hydrogen molecules with complexes of lithium cation and aromatic nitrogen-containing heterocyclic anions. Journal of Molecular Modeling. 19: 1641-50. PMID 23288095 DOI: 10.1007/S00894-012-1738-Z |
0.361 |
|
| 2013 |
Wang L, Sun H. Prediction of Na+/NH4 + exchange in faujasite zeolite by molecular dynamics simulation and thermodynamic integration method Journal of Physical Chemistry C. 117: 14051-14060. DOI: 10.1021/Jp403326N |
0.448 |
|
| 2013 |
Chen L, Cao F, Sun H. Ab initio study of the π-π Interactions between CO2 and benzene, pyridine, and pyrrole International Journal of Quantum Chemistry. 113: 2261-2266. DOI: 10.1002/Qua.24444 |
0.345 |
|
| 2012 |
Liu L, Jaramillo-Botero A, Goddard WA, Sun H. Development of a ReaxFF reactive force field for ettringite and study of its mechanical failure modes from reactive dynamics simulations. The Journal of Physical Chemistry. A. 116: 3918-25. PMID 22413941 DOI: 10.1021/Jp210135J |
0.401 |
|
| 2012 |
Cao F, Sun H. Theoretical study on the possibility of using silicon carbide nanotubes as dehydrogenation catalysts for ammonia-borane Rsc Advances. 2: 7561-7568. DOI: 10.1039/C2Ra20398G |
0.338 |
|
| 2012 |
Cheng T, Sun H. Adsorption of ethanol vapor on mica surface under different relative humidities: A molecular simulation study Journal of Physical Chemistry C. 116: 16436-16446. DOI: 10.1021/Jp3020595 |
0.308 |
|
| 2012 |
Bai C, Liu L, Sun H. Molecular dynamics simulations of methanol to olefin reactions in HZSM-5 zeolite using a ReaxFF force field Journal of Physical Chemistry C. 116: 7029-7039. DOI: 10.1021/Jp300221J |
0.401 |
|
| 2012 |
Cheng T, Li F, Dai J, Sun H. Prediction of the mutual solubility of water and dipropylene glycol dimethyl ether using molecular dynamics simulation Fluid Phase Equilibria. 314: 1-6. DOI: 10.1016/J.Fluid.2011.10.013 |
0.435 |
|
| 2011 |
Wang L, Sun Y, Sun H. Incorporating magnesium and calcium cations in porous organic frameworks for high-capacity hydrogen storage. Faraday Discussions. 151: 143-56; discussion 1. PMID 22455067 DOI: 10.1039/C0Fd90025G |
0.302 |
|
| 2011 |
Liu L, Liu Y, Zybin SV, Sun H, Goddard WA. ReaxFF-lg: correction of the ReaxFF reactive force field for London dispersion, with applications to the equations of state for energetic materials. The Journal of Physical Chemistry. A. 115: 11016-22. PMID 21888351 DOI: 10.1021/Jp201599T |
0.414 |
|
| 2011 |
Liu L, Bai C, Sun H, Goddard WA. Mechanism and kinetics for the initial steps of pyrolysis and combustion of 1,6-dicyclopropane-2,4-hexyne from ReaxFF reactive dynamics. The Journal of Physical Chemistry. A. 115: 4941-50. PMID 21510658 DOI: 10.1021/Jp110435P |
0.336 |
|
| 2011 |
Dai J, Wang L, Sun Y, Sun H. Prediction of thermodynamic, transport and vapor-liquid equilibrium properties of binary mixtures of ethylene glycol and water Fluid Phase Equilibria. 301: 137-144. DOI: 10.1016/J.Fluid.2010.11.024 |
0.403 |
|
| 2010 |
Cheng T, Chen Q, Li F, Sun H. Classic force field for predicting surface tension and interfacial properties of sodium dodecyl sulfate. The Journal of Physical Chemistry. B. 114: 13736-44. PMID 20939580 DOI: 10.1021/Jp107002X |
0.424 |
|
| 2010 |
Li X, Li F, Shi Y, Chen Q, Sun H. Predicting water uptake in poly(perfluorosulfonic acids) using force field simulation methods. Physical Chemistry Chemical Physics : Pccp. 12: 14543-52. PMID 20931118 DOI: 10.1039/C0Cp00827C |
0.412 |
|
| 2010 |
Sun Y, Ben T, Wang L, Qiu S, Sun H. Computational design of porous organic frameworks for high-capacity hydrogen storage by incorporating lithium tetrazolide moieties Journal of Physical Chemistry Letters. 1: 2753-2756. DOI: 10.1021/Jz100894U |
0.331 |
|
| 2010 |
Dai J, Li X, Zhao L, Sun H. Enthalpies of mixing predicted using molecular dynamics simulations and OPLS force field Fluid Phase Equilibria. 289: 156-165. DOI: 10.1016/J.Fluid.2009.11.028 |
0.476 |
|
| 2009 |
Zhu W, Wang X, Xiao J, Zhu W, Sun H, Xiao H. Molecular dynamics simulations of AP/HMX composite with a modified force field. Journal of Hazardous Materials. 167: 810-6. PMID 19231074 DOI: 10.1016/J.Jhazmat.2009.01.052 |
0.426 |
|
| 2009 |
Fu J, Sun H. An Ab initio force field for predicting hydrogen storage in IRMOF materials Journal of Physical Chemistry C. 113: 21815-21824. DOI: 10.1021/Jp907921Q |
0.449 |
|
| 2009 |
Liu L, Zhao L, Sun H. Simulation of NH3 temperature-programmed desorption curves using an ab initio force field Journal of Physical Chemistry C. 113: 16051-16057. DOI: 10.1021/Jp811413M |
0.431 |
|
| 2009 |
Liu Y, Li X, Wang L, Sun H. Prediction of partition coefficients and infinite dilution activity coefficients of 1-ethylpropylamine and 3-methyl-1-pentanol using force field methods Fluid Phase Equilibria. 285: 19-23. DOI: 10.1016/J.Fluid.2009.07.023 |
0.437 |
|
| 2009 |
Yang J, Sun H. A theoretical study of hydrothermal stability of P-modified ZSM-5 zeolites Science in China, Series B: Chemistry. 52: 282-287. DOI: 10.1007/S11426-009-0053-8 |
0.341 |
|
| 2008 |
Zhao L, Cheng T, Sun H. On the accuracy of predicting shear viscosity of molecular liquids using the periodic perturbation method. The Journal of Chemical Physics. 129: 144501. PMID 19045152 DOI: 10.1063/1.2936986 |
0.405 |
|
| 2008 |
Xiong Z, Liu Y, Sun H. Electrostatic and covalent contributions in the coordination bonds of transition metal complexes. The Journal of Physical Chemistry. A. 112: 2469-76. PMID 18303868 DOI: 10.1021/Jp710217P |
0.337 |
|
| 2008 |
Li X, Zhao L, Cheng T, Liu L, Sun H. One force field for predicting multiple thermodynamic properties of liquid and vapor ethylene oxide Fluid Phase Equilibria. 274: 36-43. DOI: 10.1016/J.Fluid.2008.06.021 |
0.458 |
|
| 2008 |
Liu L, Fu J, Sun H. Prediction of adsorption of small molecules in porous materials based on ab initio force field method Science in China, Series B: Chemistry. 51: 760-767. DOI: 10.1007/S11426-008-0079-3 |
0.431 |
|
| 2007 |
Zhao L, Liu L, Sun H. Semi-ionic model for metal oxides and their interfaces with organic molecules Journal of Physical Chemistry C. 111: 10610-10617. DOI: 10.1021/Jp071775Y |
0.371 |
|
| 2007 |
Zhao L, Wang X, Wang L, Sun H. Prediction of shear viscosities using periodic perturbation method and OPLS force field Fluid Phase Equilibria. 260: 212-217. DOI: 10.1016/J.Fluid.2007.06.028 |
0.437 |
|
| 2005 |
Sun H, Kung PW. Urea: an ab initio and force field study of the gas and solid phases. Journal of Computational Chemistry. 26: 169-74. PMID 15586399 DOI: 10.1002/Jcc.20153 |
0.446 |
|
| 2004 |
McQuaid MJ, Sun H, Rigby D. Development and validation of COMPASS force field parameters for molecules with aliphatic azide chains. Journal of Computational Chemistry. 25: 61-71. PMID 14634994 DOI: 10.1002/Jcc.10316 |
0.484 |
|
| 2000 |
Yang J, Ren Y, Tian A, Sun H. COMPASS Force Field for 14 Inorganic Molecules, He, Ne, Ar, Kr, Xe, H2, O2, N2, NO, CO, CO2, NO2, CS2, and SO2, in Liquid Phases The Journal of Physical Chemistry B. 104: 4951-4957. DOI: 10.1021/Jp992913P |
0.434 |
|
| 2000 |
Bunte SW, Sun H. Molecular Modeling of Energetic Materials: The Parameterization and Validation of Nitrate Esters in the COMPASS Force Field The Journal of Physical Chemistry B. 104: 2477-2489. DOI: 10.1021/Jp991786U |
0.499 |
|
| 1998 |
Sun H, Ren P, Fried J. The COMPASS force field: parameterization and validation for phosphazenes Computational and Theoretical Polymer Science. 8: 229-246. DOI: 10.1016/S1089-3156(98)00042-7 |
0.627 |
|
| 1997 |
Sun H, Rigby D. Polysiloxanes: ab initio force field and structural, conformational and thermophysical properties Spectrochimica Acta Part a: Molecular and Biomolecular Spectroscopy. 53: 1301-1323. DOI: 10.1016/S1386-1425(97)00013-9 |
0.444 |
|
| 1997 |
Rigby D, Sun H, Eichinger BE. Computer simulations of poly(ethylene oxide): Force field, PVT diagram and cyclization behaviour Polymer International. 44: 311-330. DOI: 10.1002/(Sici)1097-0126(199711)44:3<311::Aid-Pi880>3.0.Co;2-H |
0.451 |
|
| 1996 |
Sun H, Mumby SJ. Computation of polarizability anisotropies for molecules in dilute solution: An approach to the local field correction The Journal of Chemical Physics. 104: 1018-1024. DOI: 10.1063/1.470826 |
0.366 |
|
| 1995 |
Sun H. Ab initio calculations and force field development for computer simulation of polysilanes Macromolecules. 28: 701-712. DOI: 10.1021/Ma00107A006 |
0.489 |
|
| 1995 |
Sun H, Mumby SJ, Maple JR, Hagler AT. Ab Initio Calculations on Small Molecule Analogs of Polycarbonates The Journal of Physical Chemistry. 99: 5873-5882. DOI: 10.1021/J100016A022 |
0.353 |
|
| 1994 |
Sun H, Mumby SJ, Maple JR, Hagler AT. An ab Initio CFF93 All-Atom Force Field for Polycarbonates Journal of the American Chemical Society. 116: 2978-2987. DOI: 10.1021/Ja00086A030 |
0.437 |
|
| 1994 |
Sun H. Force field for computation of conformational energies, structures, and vibrational frequencies of aromatic polyesters Journal of Computational Chemistry. 15: 752-768. DOI: 10.1002/Jcc.540150708 |
0.445 |
|
| 1993 |
Sun H. Ab initio characterizations of molecular structures, conformation energies, and hydrogen-bonding properties for polyurethane hard segments Macromolecules. 26: 5924-5936. DOI: 10.1021/Ma00074A014 |
0.319 |
|
| 1992 |
Sun H, Watts RO, Buck U. The infrared spectrum and structure of hydrogen fluoride clusters and the liquid: Semiclassical and classical studies Journal of Chemical Physics. 96: 1810-1821. DOI: 10.1063/1.462082 |
0.38 |
|
| 1990 |
Sun H, Watts RO. Diffusion Monte Carlo simulations of hydrogen fluoride dimers The Journal of Chemical Physics. 92: 603-616. DOI: 10.1063/1.458410 |
0.378 |
|
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