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Journal Abstract Search
228 related items for PubMed ID: 16898762
1. Molecular dynamics simulation of structure, thermodynamic, and dynamic properties of poly(dimethylsilamethylene), poly(dimethylsilatrimethylene) and their alternating copolymer. Makrodimitri ZA, Raptis VE, Economou IG. J Phys Chem B; 2006 Aug 17; 110(32):16047-58. PubMed ID: 16898762 [Abstract] [Full Text] [Related]
2. Atomistic simulation of a nematogen using a force field derived from quantum chemical calculations. Cacelli I, Prampolini G, Tani A. J Phys Chem B; 2005 Mar 03; 109(8):3531-8. PubMed ID: 16851390 [Abstract] [Full Text] [Related]
4. Computer simulation of solid and liquid benzene with an atomistic interaction potential derived from ab initio calculations. Cacelli I, Cinacchi G, Prampolini G, Tani A. J Am Chem Soc; 2004 Nov 03; 126(43):14278-86. PubMed ID: 15506796 [Abstract] [Full Text] [Related]
5. Molecular dynamics simulations of a hyperbranched poly(ester amide): statics, dynamics, and hydrogen bonding. Tanis I, Tragoudaras D, Karatasos K, Anastasiadis SH. J Phys Chem B; 2009 Apr 23; 113(16):5356-68. PubMed ID: 19331325 [Abstract] [Full Text] [Related]
8. Developing a coarse-grained force field for the diblock copolymer poly(styrene-b-butadiene) from atomistic simulation. Li X, Kou D, Rao S, Liang H. J Chem Phys; 2006 May 28; 124(20):204909. PubMed ID: 16774386 [Abstract] [Full Text] [Related]
12. Nonreactive molecular dynamics force field for crystalline hexahydro-1,3,5-trinitro-1,3,5 triazine. Boyd S, Gravelle M, Politzer P. J Chem Phys; 2006 Mar 14; 124(10):104508. PubMed ID: 16542089 [Abstract] [Full Text] [Related]
15. Quantum effects in liquid water from an ab initio-based polarizable force field. Paesani F, Iuchi S, Voth GA. J Chem Phys; 2007 Aug 21; 127(7):074506. PubMed ID: 17718619 [Abstract] [Full Text] [Related]
17. Molecular modeling on the binary blend compatibility of poly(vinyl alcohol) and poly(methyl methacrylate): an atomistic simulation and thermodynamic approach. Jawalkar SS, Adoor SG, Sairam M, Nadagouda MN, Aminabhavi TM. J Phys Chem B; 2005 Aug 18; 109(32):15611-20. PubMed ID: 16852979 [Abstract] [Full Text] [Related]
18. Liquid crystal properties of the n-alkyl-cyanobiphenyl series from atomistic simulations with ab initio derived force fields. Cacelli I, Gaetani LD, Prampolini G, Tani A. J Phys Chem B; 2007 Mar 08; 111(9):2130-7. PubMed ID: 17288473 [Abstract] [Full Text] [Related]