-
3
-
-
0034446492
-
Bridging the gap between atomistic and coarse-grained models of polymers: Status and perspectives
-
J. Baschnagel, K. Binder, P. Doruker, A.A. Gusev, O. Hahn, K. Kremer, W.L. Mattice, F. Müller-Plathe, M. Murat, W. Paul, S. Santos, U.W. Suter, and V. Tries Bridging the gap between atomistic and coarse-grained models of polymers: Status and perspectives Advances in Polymer Science 152 2000 41
-
(2000)
Advances in Polymer Science
, vol.152
, pp. 41
-
-
Baschnagel, J.1
Binder, K.2
Doruker, P.3
Gusev, A.A.4
Hahn, O.5
Kremer, K.6
Mattice, W.L.7
Müller-Plathe, F.8
Murat, M.9
Paul, W.10
Santos, S.11
Suter, U.W.12
Tries, V.13
-
4
-
-
33750587438
-
Molecular dynamics with coupling to an external heat bath
-
H.J.C. Berendsen, J.P.M. Postma, W.F. van Gunsteren, A. DiNola, and J.R. Haak Molecular dynamics with coupling to an external heat bath Journal of Chemical Physics 81 1984 3684
-
(1984)
Journal of Chemical Physics
, vol.81
, pp. 3684
-
-
Berendsen, H.J.C.1
Postma, J.P.M.2
Van Gunsteren, W.F.3
Dinola, A.4
Haak, J.R.5
-
5
-
-
0001185493
-
Systematic molecular dynamics studies of liquid n,n-dimethylformamide using optimized rigid force fields: Investigation of the thermodynamic, structural, transport and dynamic properties
-
M. Chalaris, and J. Samios Systematic molecular dynamics studies of liquid n,n-dimethylformamide using optimized rigid force fields: Investigation of the thermodynamic, structural, transport and dynamic properties Journal of Chemical Physics 112 2000 8581
-
(2000)
Journal of Chemical Physics
, vol.112
, pp. 8581
-
-
Chalaris, M.1
Samios, J.2
-
7
-
-
0030589439
-
A method to calculate the probability distribution for systems with large energy barriers
-
O. Engkvist, and G. Karlström A method to calculate the probability distribution for systems with large energy barriers Chemical Physics 213 1996 63
-
(1996)
Chemical Physics
, vol.213
, pp. 63
-
-
Engkvist, O.1
Karlström, G.2
-
8
-
-
0036100079
-
Structure and mobility of cyclohexane as a solvent for trans-polyisoprene
-
R. Faller Structure and mobility of cyclohexane as a solvent for trans-polyisoprene Physical Chemistry Chemical Physics 4 2002 2269
-
(2002)
Physical Chemistry Chemical Physics
, vol.4
, pp. 2269
-
-
Faller, R.1
-
9
-
-
2342556445
-
Automatic coarse graining of polymers
-
R. Faller Automatic coarse graining of polymers Polymer 45 2004 3869
-
(2004)
Polymer
, vol.45
, pp. 3869
-
-
Faller, R.1
-
10
-
-
1342304807
-
Correlation of static and dynamic inhomogeneities in polymer mixtures: A computer simulation of polyisoprene and polystyrene
-
R. Faller Correlation of static and dynamic inhomogeneities in polymer mixtures: A computer simulation of polyisoprene and polystyrene Macromolecules 37 2004 1095
-
(2004)
Macromolecules
, vol.37
, pp. 1095
-
-
Faller, R.1
-
12
-
-
0034702680
-
Local reorientation dynamics of semi-flexible polymers in the melt
-
R. Faller, F. Müller-Plathe, and A. Heuer Local reorientation dynamics of semi-flexible polymers in the melt Macromolecules 33 2000 6602
-
(2000)
Macromolecules
, vol.33
, pp. 6602
-
-
Faller, R.1
Müller-Plathe, F.2
Heuer, A.3
-
13
-
-
0041461884
-
Properties of polyisoprene - Model building in the melt and in solution
-
R. Faller, and D. Reith Properties of polyisoprene - Model building in the melt and in solution Macromolecules 36 2003 5406
-
(2003)
Macromolecules
, vol.36
, pp. 5406
-
-
Faller, R.1
Reith, D.2
-
15
-
-
0037042149
-
A coarse-graining procedure for flexible polymer chains with bonded and non-bonded interactions
-
H. Fukunaga, J. Takimoto, and M. Doi A coarse-graining procedure for flexible polymer chains with bonded and non-bonded interactions Journal of Chemical Physics 116 2002 8183
-
(2002)
Journal of Chemical Physics
, vol.116
, pp. 8183
-
-
Fukunaga, H.1
Takimoto, J.2
Doi, M.3
-
16
-
-
5544254964
-
Molecular dynamics simulation for polymers in the presence of a heat bath
-
G.S. Grest, and K. Kremer Molecular dynamics simulation for polymers in the presence of a heat bath Physical Review A 33 1986 3628
-
(1986)
Physical Review A
, vol.33
, pp. 3628
-
-
Grest, G.S.1
Kremer, K.2
-
18
-
-
0037159430
-
Potential of mean force for a spherical particle suspended in a nematic liquid crystal and a substrate
-
E.B. Kim, R. Faller, Q. Yan, N.L. Abbott, and J.J. de Pablo Potential of mean force for a spherical particle suspended in a nematic liquid crystal and a substrate Journal of Chemical Physics 117 2002 7781
-
(2002)
Journal of Chemical Physics
, vol.117
, pp. 7781
-
-
Kim, E.B.1
Faller, R.2
Yan, Q.3
Abbott, N.L.4
De Pablo, J.J.5
-
19
-
-
0343417367
-
Dynamics of entangled linear polymer melts: A molecular-dynamics simulation
-
K. Kremer, and G.S. Grest Dynamics of entangled linear polymer melts: A molecular-dynamics simulation Journal of Chemical Physics 92 1990 5057
-
(1990)
Journal of Chemical Physics
, vol.92
, pp. 5057
-
-
Kremer, K.1
Grest, G.S.2
-
21
-
-
0032315131
-
Mapping of explicit atom onto united atom potentials
-
J.D. McCoy, and J.G. Curro Mapping of explicit atom onto united atom potentials Macromolecules 31 1998 9362
-
(1998)
Macromolecules
, vol.31
, pp. 9362
-
-
McCoy, J.D.1
Curro, J.G.2
-
22
-
-
17644388786
-
Gaussian multicentred potentials for coarse-grained polymer simulations: Linking atomistic and mesoscopic scales
-
G. Milano, and F. Müller-Plathe Gaussian multicentred potentials for coarse-grained polymer simulations: Linking atomistic and mesoscopic scales Journal of Polymer Science B 43 2005 871
-
(2005)
Journal of Polymer Science B
, vol.43
, pp. 871
-
-
Milano, G.1
Müller-Plathe, F.2
-
23
-
-
0030194830
-
Computer simulations of polyisoprene local dynamics in vacuum, solution and the melt: Are conformational transitions always important
-
N.E. Moe, and M.D. Ediger Computer simulations of polyisoprene local dynamics in vacuum, solution and the melt: Are conformational transitions always important Macromolecules 29 1996 5484
-
(1996)
Macromolecules
, vol.29
, pp. 5484
-
-
Moe, N.E.1
Ediger, M.D.2
-
25
-
-
0030593154
-
Solvent dynamics in swollen polymers
-
F. Müller-Plathe Solvent dynamics in swollen polymers Chemical Physics Letters 252 1996 419
-
(1996)
Chemical Physics Letters
, vol.252
, pp. 419
-
-
Müller-Plathe, F.1
-
26
-
-
0037120092
-
Coarse-graining in polymer simulation: From the atomistic to the mesoscopic scale and back
-
F. Müller-Plathe Coarse-graining in polymer simulation: From the atomistic to the mesoscopic scale and back ChemPhysChem 3 2002 754
-
(2002)
ChemPhysChem
, vol.3
, pp. 754
-
-
Müller-Plathe, F.1
-
27
-
-
4043115709
-
Scale-hopping in computer simulations of polymers
-
F. Müller-Plathe Scale-hopping in computer simulations of polymers Soft Materials 1 2003 1
-
(2003)
Soft Materials
, vol.1
, pp. 1
-
-
Müller-Plathe, F.1
-
28
-
-
0000873516
-
From many monomers to many polymers: Soft ellipsoid model for polymer melts and mixtures
-
M. Murat, and K. Kremer From many monomers to many polymers: Soft ellipsoid model for polymer melts and mixtures Journal of Chemical Physics 108 1998 4340
-
(1998)
Journal of Chemical Physics
, vol.108
, pp. 4340
-
-
Murat, M.1
Kremer, K.2
-
29
-
-
0000771635
-
An optimized united atom model for simulations of polymethylene melts
-
W. Paul, D.Y. Yoon, and G.D. Smith An optimized united atom model for simulations of polymethylene melts Journal of Chemical Physics 103 1995 1702
-
(1995)
Journal of Chemical Physics
, vol.103
, pp. 1702
-
-
Paul, W.1
Yoon, D.Y.2
Smith, G.D.3
-
30
-
-
0042783950
-
Deriving effective meso-scale coarse graining potentials from atomistic simulations
-
D. Reith, M. Pütz, and F. Müller-Plathe Deriving effective meso-scale coarse graining potentials from atomistic simulations Journal of Computational Chemistry 24 2003 1624
-
(2003)
Journal of Computational Chemistry
, vol.24
, pp. 1624
-
-
Reith, D.1
Pütz, M.2
Müller-Plathe, F.3
-
31
-
-
33646940952
-
Numerical integration of the cartesian equations of motion of a system with constraints: Molecular dynamics of n-alkanes
-
J.-P. Ryckaert, G. Cicotti, and H.J.C. Berendsen Numerical integration of the cartesian equations of motion of a system with constraints: Molecular dynamics of n-alkanes Journal of Computational Physics 23 1977 327
-
(1977)
Journal of Computational Physics
, vol.23
, pp. 327
-
-
Ryckaert, J.-P.1
Cicotti, G.2
Berendsen, H.J.C.3
-
32
-
-
42849083108
-
Molecular dynamics of a polymer in mixed solvent: Atactic-polystyrene in a mixture of cyclohexane and N,N-dimethylformamide
-
in press
-
Sun, Q., & Faller, R., (2004). Molecular dynamics of a polymer in mixed solvent: Atactic-polystyrene in a mixture of cyclohexane and N,N-dimethylformamide. Journal of Physical Chemistry B, in press.
-
(2004)
Journal of Physical Chemistry B
-
-
Sun, Q.1
Faller, R.2
-
33
-
-
0032003667
-
Simulation of polymer melts. I. Coarse-graining procedure for polycarbonates
-
W. Tschöp, K. Kremer, J. Batoulis, T. Bürger, and O. Hahn Simulation of polymer melts. I. Coarse-graining procedure for polycarbonates Acta Polymerica 49 1998 61
-
(1998)
Acta Polymerica
, vol.49
, pp. 61
-
-
Tschöp, W.1
Kremer, K.2
Batoulis, J.3
Bürger, T.4
Hahn, O.5
-
34
-
-
0037465819
-
Molecular dynamics simulations and integral equation theory of alkane chains: Comparison of explicit and united atom models
-
M. Tsige, J.G. Curro, G.S. Grest, and J.D. McCoy Molecular dynamics simulations and integral equation theory of alkane chains: Comparison of explicit and united atom models Macromolecules 36 2003 2158
-
(2003)
Macromolecules
, vol.36
, pp. 2158
-
-
Tsige, M.1
Curro, J.G.2
Grest, G.S.3
McCoy, J.D.4
|