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BOCS: Bottom-up Open-source Coarse-graining Software.
J Phys Chem B. 2018 Apr 5;122(13):3363-3377. doi: 10.1021/acs.jpcb.7b09993. Epub 2018 Jan 12.
J Phys Chem B. 2018.
PMID: 29227668
Bottom-up coarse-grained models that accurately describe the structure, pressure, and compressibility of molecular liquids.
Dunn NJ, Noid WG.
Dunn NJ, et al.
J Chem Phys. 2015 Dec 28;143(24):243148. doi: 10.1063/1.4937383.
J Chem Phys. 2015.
PMID: 26723633
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Bottom-up coarse-grained models with predictive accuracy and transferability for both structural and thermodynamic properties of heptane-toluene mixtures.
Dunn NJ, Noid WG.
Dunn NJ, et al.
J Chem Phys. 2016 May 28;144(20):204124. doi: 10.1063/1.4952422.
J Chem Phys. 2016.
PMID: 27250296
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Simple Simulation Model for Exploring the Effects of Solvent and Structure on Asphaltene Aggregation.
Dunn NJH, Gutama B, Noid WG.
Dunn NJH, et al.
J Phys Chem B. 2019 Jul 18;123(28):6111-6122. doi: 10.1021/acs.jpcb.9b04275. Epub 2019 Jul 9.
J Phys Chem B. 2019.
PMID: 31287309
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Van der Waals Perspective on Coarse-Graining: Progress toward Solving Representability and Transferability Problems.
Dunn NJ, Foley TT, Noid WG.
Dunn NJ, et al.
Acc Chem Res. 2016 Dec 20;49(12):2832-2840. doi: 10.1021/acs.accounts.6b00498. Epub 2016 Dec 8.
Acc Chem Res. 2016.
PMID: 27993007
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pH-Dependent cis --> trans isomerization rates for azobenzene dyes in aqueous solution.
Dunn NJ, Humphries WH 4th, Offenbacher AR, King TL, Gray JA.
Dunn NJ, et al.
J Phys Chem A. 2009 Nov 26;113(47):13144-51. doi: 10.1021/jp903102u.
J Phys Chem A. 2009.
PMID: 19618926
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Observation of size-dependent thermalization in CdSe nanocrystals using time-resolved photoluminescence spectroscopy.
Hannah DC, Dunn NJ, Ithurria S, Talapin DV, Chen LX, Pelton M, Schatz GC, Schaller RD.
Hannah DC, et al.
Phys Rev Lett. 2011 Oct 21;107(17):177403. doi: 10.1103/PhysRevLett.107.177403. Epub 2011 Oct 20.
Phys Rev Lett. 2011.
PMID: 22107581
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The origin of efficient triplet state population in sulfur-substituted nucleobases.
Mai S, Pollum M, Martínez-Fernández L, Dunn N, Marquetand P, Corral I, Crespo-Hernández CE, González L.
Mai S, et al.
Nat Commun. 2016 Oct 5;7:13077. doi: 10.1038/ncomms13077.
Nat Commun. 2016.
PMID: 27703148
Free PMC article.
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