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Items: 1 to 50 of 70

1.

Molecular dynamics simulations of isothermal reactions in Al/Ni nanolaminates.

Smith GD, Bedrov D, Hooper J.

J Chem Phys. 2019 Jun 7;150(21):214702. doi: 10.1063/1.5088448.

PMID:
31176353
2.

Molecular Dynamics Simulations of Ionic Liquids and Electrolytes Using Polarizable Force Fields.

Bedrov D, Piquemal JP, Borodin O, MacKerell AD Jr, Roux B, Schröder C.

Chem Rev. 2019 Jul 10;119(13):7940-7995. doi: 10.1021/acs.chemrev.8b00763. Epub 2019 May 29.

3.

Multiscale Modeling of Structure, Transport and Reactivity in Alkaline Fuel Cell Membranes: Combined Coarse-Grained, Atomistic and Reactive Molecular Dynamics Simulations.

Dong D, Zhang W, Barnett A, Lu J, Van Duin ACT, Molinero V, Bedrov D.

Polymers (Basel). 2018 Nov 20;10(11). pii: E1289. doi: 10.3390/polym10111289.

4.

How efficient is Li+ ion transport in solvate ionic liquids under anion-blocking conditions in a battery?

Dong D, Sälzer F, Roling B, Bedrov D.

Phys Chem Chem Phys. 2018 Nov 28;20(46):29174-29183. doi: 10.1039/c8cp06214e.

PMID:
30426990
5.
6.

Charge Transport in [Li(tetraglyme)][bis(trifluoromethane) sulfonimide] Solvate Ionic Liquids: Insight from Molecular Dynamics Simulations.

Dong D, Bedrov D.

J Phys Chem B. 2018 Nov 1;122(43):9994-10004. doi: 10.1021/acs.jpcb.8b06913. Epub 2018 Oct 18.

PMID:
30299097
7.

Role of cationic groups on structural and dynamical correlations in hydrated quaternary ammonium-functionalized poly(p-phenylene oxide)-based anion exchange membranes.

Dong D, Wei X, Hooper JB, Pan H, Bedrov D.

Phys Chem Chem Phys. 2018 Jul 25;20(29):19350-19362. doi: 10.1039/c8cp02211a.

PMID:
29993087
8.

Understanding transport mechanisms in ionic liquid/carbonate solvent electrolyte blends.

Oldiges K, Diddens D, Ebrahiminia M, Hooper JB, Cekic-Laskovic I, Heuer A, Bedrov D, Winter M, Brunklaus G.

Phys Chem Chem Phys. 2018 Jun 20;20(24):16579-16591. doi: 10.1039/c8cp01485j.

PMID:
29873343
9.

Grotthuss versus Vehicular Transport of Hydroxide in Anion-Exchange Membranes: Insight from Combined Reactive and Nonreactive Molecular Simulations.

Dong D, Zhang W, van Duin ACT, Bedrov D.

J Phys Chem Lett. 2018 Feb 15;9(4):825-829. doi: 10.1021/acs.jpclett.8b00004. Epub 2018 Feb 5.

PMID:
29390610
10.

Application of Screening Functions as Cutoff-Based Alternatives to Ewald Summation in Molecular Dynamics Simulations Using Polarizable Force Fields.

Vatamanu J, Borodin O, Bedrov D.

J Chem Theory Comput. 2018 Feb 13;14(2):768-783. doi: 10.1021/acs.jctc.7b01043. Epub 2018 Jan 31.

PMID:
29294281
11.

Structural and Dynamical Properties of Tetraalkylammonium Bromide Aqueous Solutions: A Molecular Dynamics Simulation Study Using a Polarizable Force Field.

Dong D, Hooper JB, Bedrov D.

J Phys Chem B. 2017 May 11;121(18):4853-4863. doi: 10.1021/acs.jpcb.7b01032. Epub 2017 May 1.

PMID:
28426222
12.

Molecular Dynamics Simulation of Alkylthiol Self-Assembled Monolayers on Liquid Mercury.

Iakovlev A, Bedrov D, Müller M.

Langmuir. 2017 Jan 24;33(3):744-754. doi: 10.1021/acs.langmuir.6b03774. Epub 2017 Jan 11.

PMID:
28036187
13.

Flow-Tube Investigations of Hypergolic Reactions of a Dicyanamide Ionic Liquid Via Tunable Vacuum Ultraviolet Aerosol Mass Spectrometry.

Chambreau SD, Koh CJ, Popolan-Vaida DM, Gallegos CJ, Hooper JB, Bedrov D, Vaghjiani GL, Leone SR.

J Phys Chem A. 2016 Oct 20;120(41):8011-8023. doi: 10.1021/acs.jpca.6b06289. Epub 2016 Oct 7.

PMID:
27657880
14.

A comparative study of room temperature ionic liquids and their organic solvent mixtures near charged electrodes.

Vatamanu J, Vatamanu M, Borodin O, Bedrov D.

J Phys Condens Matter. 2016 Nov 23;28(46):464002. doi: 10.1088/0953-8984/28/46/464002. Epub 2016 Sep 14.

PMID:
27623976
15.

Alkyl-Based Surfactants at a Liquid Mercury Surface: Computer Simulation of Structure, Self-Assembly, and Phase Behavior.

Iakovlev A, Bedrov D, Müller M.

J Phys Chem Lett. 2016 Apr 21;7(8):1546-53. doi: 10.1021/acs.jpclett.6b00494. Epub 2016 Apr 12.

PMID:
27045619
16.

Photoinduced and Thermal Relaxation in Surface-Grafted Azobenzene-Based Monolayers: A Molecular Dynamics Simulation Study.

Bedrov D, Hooper JB, Glaser MA, Clark NA.

Langmuir. 2016 Apr 26;32(16):4004-15. doi: 10.1021/acs.langmuir.6b00120. Epub 2016 Apr 14.

PMID:
27027147
17.

Capacitive Energy Storage: Current and Future Challenges.

Vatamanu J, Bedrov D.

J Phys Chem Lett. 2015 Sep 17;6(18):3594-609. doi: 10.1021/acs.jpclett.5b01199. Epub 2015 Sep 1.

PMID:
26722729
18.

Importance of Ion Packing on the Dynamics of Ionic Liquids during Micropore Charging.

He Y, Qiao R, Vatamanu J, Borodin O, Bedrov D, Huang J, Sumpter BG.

J Phys Chem Lett. 2016 Jan 7;7(1):36-42. doi: 10.1021/acs.jpclett.5b02378. Epub 2015 Dec 11.

PMID:
26641287
19.

The influence of cations on lithium ion coordination and transport in ionic liquid electrolytes: a MD simulation study.

Lesch V, Li Z, Bedrov D, Borodin O, Heuer A.

Phys Chem Chem Phys. 2016 Jan 7;18(1):382-92. doi: 10.1039/c5cp05111h. Epub 2015 Nov 30.

PMID:
26617256
20.

Tailoring graphene-based electrodes from semiconducting to metallic to increase the energy density in supercapacitors.

Vatamanu J, Ni X, Liu F, Bedrov D.

Nanotechnology. 2015 Nov 20;26(46):464001.

PMID:
26511198
21.

Non-Faradaic Energy Storage by Room Temperature Ionic Liquids in Nanoporous Electrodes.

Vatamanu J, Vatamanu M, Bedrov D.

ACS Nano. 2015 Jun 23;9(6):5999-6017. doi: 10.1021/acsnano.5b00945. Epub 2015 Jun 10.

PMID:
26038979
22.

Effect of organic solvents on Li+ ion solvation and transport in ionic liquid electrolytes: a molecular dynamics simulation study.

Li Z, Borodin O, Smith GD, Bedrov D.

J Phys Chem B. 2015 Feb 19;119(7):3085-96. doi: 10.1021/jp510644k. Epub 2015 Feb 3.

PMID:
25592777
23.

Influence of temperature on the capacitance of ionic liquid electrolytes on charged surfaces.

Vatamanu J, Xing L, Li W, Bedrov D.

Phys Chem Chem Phys. 2014 Mar 21;16(11):5174-82. doi: 10.1039/c3cp54705a.

PMID:
24481408
24.

Thermophysical properties of energetic ionic liquids/nitric acid mixtures: insights from molecular dynamics simulations.

Hooper JB, Smith GD, Bedrov D.

J Chem Phys. 2013 Sep 14;139(10):104503. doi: 10.1063/1.4819903.

PMID:
24050355
25.

Chiral heliconical ground state of nanoscale pitch in a nematic liquid crystal of achiral molecular dimers.

Chen D, Porada JH, Hooper JB, Klittnick A, Shen Y, Tuchband MR, Korblova E, Bedrov D, Walba DM, Glaser MA, Maclennan JE, Clark NA.

Proc Natl Acad Sci U S A. 2013 Oct 1;110(40):15931-6. doi: 10.1073/pnas.1314654110. Epub 2013 Sep 4.

26.

Combustion of 1,5-dinitrobiuret (DNB) in the presence of nitric acid using ReaxFF molecular dynamics simulations.

Russo MF Jr, Bedrov D, Singhai S, van Duin AC.

J Phys Chem A. 2013 Sep 26;117(38):9216-23. doi: 10.1021/jp403511q. Epub 2013 Sep 13.

PMID:
23985064
27.

A molecular dynamics simulation study of the electric double layer and capacitance of [BMIM][PF6] and [BMIM][BF4] room temperature ionic liquids near charged surfaces.

Hu Z, Vatamanu J, Borodin O, Bedrov D.

Phys Chem Chem Phys. 2013 Sep 14;15(34):14234-47. doi: 10.1039/c3cp51218e. Epub 2013 Jul 22.

PMID:
23873305
28.

On the Atomistic Nature of Capacitance Enhancement Generated by Ionic Liquid Electrolyte Confined in Subnanometer Pores.

Xing L, Vatamanu J, Borodin O, Bedrov D.

J Phys Chem Lett. 2013 Jan 3;4(1):132-40. doi: 10.1021/jz301782f. Epub 2012 Dec 19.

PMID:
26291225
29.

Li+ solvation and transport properties in ionic liquid/lithium salt mixtures: a molecular dynamics simulation study.

Li Z, Smith GD, Bedrov D.

J Phys Chem B. 2012 Oct 25;116(42):12801-9. doi: 10.1021/jp3052246. Epub 2012 Oct 11.

PMID:
22978679
30.

Molecular dynamics simulation studies of the influence of imidazolium structure on the properties of imidazolium/azide ionic liquids.

Hooper JB, Starovoytov ON, Borodin O, Bedrov D, Smith GD.

J Chem Phys. 2012 May 21;136(19):194506. doi: 10.1063/1.4718800.

PMID:
22612102
31.

Nanopatterning of Electrode Surfaces as a Potential Route to Improve the Energy Density of Electric Double-Layer Capacitors: Insight from Molecular Simulations.

Xing L, Vatamanu J, Smith GD, Bedrov D.

J Phys Chem Lett. 2012 May 3;3(9):1124-9. doi: 10.1021/jz300253p. Epub 2012 Apr 13.

PMID:
26288046
32.

Reactions of singly-reduced ethylene carbonate in lithium battery electrolytes: a molecular dynamics simulation study using the ReaxFF.

Bedrov D, Smith GD, van Duin AC.

J Phys Chem A. 2012 Mar 22;116(11):2978-85. doi: 10.1021/jp210345b. Epub 2012 Mar 9.

PMID:
22352952
33.

Polypeptide grafted hyaluronan: A self-assembling comb-branched polymer constructed from biological components.

Kandadai MA, Anumolu R, Wang X, Baskaran D, Pease LF 3rd, Bedrov D, Smith GD, Mays JW, Magda JJ.

Eur Polym J. 2011 Oct 1;47(10):2022-2027.

34.

Development of a Polarizable Force Field for Molecular Dynamics Simulations of Poly (Ethylene Oxide) in Aqueous Solution.

Starovoytov ON, Borodin O, Bedrov D, Smith GD.

J Chem Theory Comput. 2011 Jun 14;7(6):1902-15. doi: 10.1021/ct200064u. Epub 2011 Apr 29.

PMID:
26596451
35.
36.

Influence of polarization on structural, thermodynamic, and dynamic properties of ionic liquids obtained from molecular dynamics simulations.

Bedrov D, Borodin O, Li Z, Smith GD.

J Phys Chem B. 2010 Apr 22;114(15):4984-97. doi: 10.1021/jp911670f.

PMID:
20337454
37.

Polymer loop formation on a functionalized hard surface: quantitative insight by comparison of experimental and Monte Carlo simulation results.

Haung Z, Ji H, Mays J, Dadmun M, Smith G, Bedrov D, Zhang Y.

Langmuir. 2010 Jan 5;26(1):202-9. doi: 10.1021/la902012z.

PMID:
20038168
38.

A molecular dynamics simulation study of crystalline 1,3,5-triamino-2,4,6-trinitrobenzene as a function of pressure and temperature.

Bedrov D, Borodin O, Smith GD, Sewell TD, Dattelbaum DM, Stevens LL.

J Chem Phys. 2009 Dec 14;131(22):224703. doi: 10.1063/1.3264972.

PMID:
20001072
39.

Dispersing nanoparticles in a polymer matrix: are long, dense polymer tethers really necessary?

Smith GD, Bedrov D.

Langmuir. 2009 Oct 6;25(19):11239-43. doi: 10.1021/la902329v.

PMID:
19788206
40.

Role of distributions of intramolecular concentrations on the dynamics of miscible polymer blends probed by molecular dynamics simulation.

Liu W, Bedrov D, Kumar SK, Veytsman B, Colby RH.

Phys Rev Lett. 2009 Jul 17;103(3):037801. Epub 2009 Jul 14.

PMID:
19659319
41.

Shock-induced transformations in crystalline RDX: a uniaxial constant-stress Hugoniostat molecular dynamics simulation study.

Bedrov D, Hooper JB, Smith GD, Sewell TD.

J Chem Phys. 2009 Jul 21;131(3):034712. doi: 10.1063/1.3177350.

PMID:
19624226
42.

A molecular dynamics simulation study of the pressure-volume-temperature behavior of polymers under high pressure.

Hooper JB, Bedrov D, Smith GD, Hanson B, Borodin O, Dattelbaum DM, Kober EM.

J Chem Phys. 2009 Apr 14;130(14):144904. doi: 10.1063/1.3077868.

PMID:
19368468
43.

The influence of polymer architecture on the assembly of poly(ethylene oxide) grafted C60 fullerene clusters in aqueous solution: a molecular dynamics simulation study.

Hooper JB, Bedrov D, Smith GD.

Phys Chem Chem Phys. 2009 Mar 28;11(12):2034-45. doi: 10.1039/b818971d. Epub 2009 Feb 20.

PMID:
19280014
44.

Molecular dynamics simulation study of spherical nanoparticles in a nematogenic matrix: anchoring, interactions, and phase behavior.

Xu J, Bedrov D, Smith GD, Glaser MA.

Phys Rev E Stat Nonlin Soft Matter Phys. 2009 Jan;79(1 Pt 1):011704. Epub 2009 Jan 14.

PMID:
19257049
45.

Supramolecular self-organization in PEO-modified C60 fullerene/water solutions: influence of polymer molecular weight and nanoparticle concentration.

Hooper JB, Bedrov D, Smith GD.

Langmuir. 2008 May 6;24(9):4550-7. doi: 10.1021/la703057y. Epub 2008 Apr 11.

PMID:
18402490
46.

Molecular Dynamics Simulation Study of the Influence of Cluster Geometry on Formation of C60 Fullerene Clusters in Aqueous Solution.

Kim H, Bedrov D, Smith GD.

J Chem Theory Comput. 2008 Feb;4(2):335-40. doi: 10.1021/ct700211y.

PMID:
26620666
47.

Passive transport of C60 fullerenes through a lipid membrane: a molecular dynamics simulation study.

Bedrov D, Smith GD, Davande H, Li L.

J Phys Chem B. 2008 Feb 21;112(7):2078-84. doi: 10.1021/jp075149c. Epub 2008 Jan 30.

PMID:
18229908
48.

Polarizable and nonpolarizable force fields for alkyl nitrates.

Borodin O, Smith GD, Sewell TD, Bedrov D.

J Phys Chem B. 2008 Jan 24;112(3):734-42. Epub 2007 Dec 18.

PMID:
18085767
49.

Structure and interactions in micellar solutions: molecular simulations of pluronic L64 aqueous solutions.

Bedrov D, Smith GD, Yoon J.

Langmuir. 2007 Nov 20;23(24):12032-41. Epub 2007 Oct 23.

PMID:
17956133
50.

Bidirectional mapping between self-consistent field theory and molecular dynamics: application to immiscible homopolymer blends.

Sewell TD, Rasmussen KØ, Bedrov D, Smith GD, Thompson RB.

J Chem Phys. 2007 Oct 14;127(14):144901.

PMID:
17935433

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