232 related articles for article (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; 110(32):16047-58. PubMed ID: 16898762
[TBL] [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; 109(8):3531-8. PubMed ID: 16851390
[TBL] [Abstract][Full Text] [Related]
3. Microphase separation of diblock copolymer poly(styrene-b-isoprene): A dissipative particle dynamics simulation study.
Li X; Guo J; Liu Y; Liang H
J Chem Phys; 2009 Feb; 130(7):074908. PubMed ID: 19239317
[TBL] [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; 126(43):14278-86. PubMed ID: 15506796
[TBL] [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; 113(16):5356-68. PubMed ID: 19331325
[TBL] [Abstract][Full Text] [Related]
6. Force field development for poly(dimethylsilylenemethylene) with the aid of ab initio calculations.
Raptis VE; Melissas VS
J Phys Chem B; 2006 Aug; 110(30):14929-38. PubMed ID: 16869606
[TBL] [Abstract][Full Text] [Related]
7. Transferability of coarse-grained force fields: the polymer case.
Carbone P; Varzaneh HA; Chen X; Müller-Plathe F
J Chem Phys; 2008 Feb; 128(6):064904. PubMed ID: 18282071
[TBL] [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; 124(20):204909. PubMed ID: 16774386
[TBL] [Abstract][Full Text] [Related]
9. Effective force field for liquid hydrogen fluoride from ab initio molecular dynamics simulation using the force-matching method.
Izvekov S; Voth GA
J Phys Chem B; 2005 Apr; 109(14):6573-86. PubMed ID: 16851738
[TBL] [Abstract][Full Text] [Related]
10. Ab initio calculations of intramolecular parameters for a class of arylamide polymers.
Vemparala S; Ivanov I; Pophristic V; Spiegel K; Klein ML
J Comput Chem; 2006 Apr; 27(6):693-700. PubMed ID: 16634095
[TBL] [Abstract][Full Text] [Related]
11. Thermodynamic properties for applications in chemical industry via classical force fields.
Guevara-Carrion G; Hasse H; Vrabec J
Top Curr Chem; 2012; 307():201-49. PubMed ID: 21678137
[TBL] [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; 124(10):104508. PubMed ID: 16542089
[TBL] [Abstract][Full Text] [Related]
13. Molecular modeling of crystalline alkylthiophene oligomers and polymers.
Moreno M; Casalegno M; Raos G; Meille SV; Po R
J Phys Chem B; 2010 Feb; 114(4):1591-602. PubMed ID: 20058895
[TBL] [Abstract][Full Text] [Related]
14. Molecular modeling of imidazolium-based [Tf2N-] ionic liquids: microscopic structure, thermodynamic and dynamic properties, and segmental dynamics.
Logotheti GE; Ramos J; Economou IG
J Phys Chem B; 2009 May; 113(20):7211-24. PubMed ID: 19405496
[TBL] [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; 127(7):074506. PubMed ID: 17718619
[TBL] [Abstract][Full Text] [Related]
16. Effective force fields for condensed phase systems from ab initio molecular dynamics simulation: a new method for force-matching.
Izvekov S; Parrinello M; Burnham CJ; Voth GA
J Chem Phys; 2004 Jun; 120(23):10896-913. PubMed ID: 15268120
[TBL] [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; 109(32):15611-20. PubMed ID: 16852979
[TBL] [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; 111(9):2130-7. PubMed ID: 17288473
[TBL] [Abstract][Full Text] [Related]
19. Molecular dynamics simulations of heptyl phosphonic acid: a potential polymer component for fuel cell polymer membrane.
Roy S; Ataol TM; Müller-Plathe F
J Phys Chem B; 2008 Jun; 112(25):7403-9. PubMed ID: 18512982
[TBL] [Abstract][Full Text] [Related]
20. Single-chain and aggregation properties of semiconducting polymer solutions investigated by coarse-grained langevin dynamics simulation.
Lee CK; Hua CC; Chen SA
J Phys Chem B; 2008 Sep; 112(37):11479-89. PubMed ID: 18729401
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
