دانلود کتاب Chemical Modelling Applications and Theory, Volume 9

فهرست مطالب :

Contents......Page 8
Preface......Page 6
1 Introduction......Page 12
2 Choice of a suited computational method......Page 13
3 Functionalizing ionic liquids for a low melting point or low viscosity......Page 16
4 Ionic liquids and water......Page 21
5 Ionic liquids and carbon dioxide......Page 23
6 Surface of ionic liquids......Page 25
References......Page 26
1 Introduction......Page 36
2 Interaction-induced electric properties from finite-field calculations: A conventional approach......Page 38
3 Theoretical calculations of interaction-induced electric moments and (hyper)polarizabilities......Page 40
References......Page 67
1 Introduction......Page 72
2 Dynamics of cytoskeletal filaments......Page 75
3 Molecular motors......Page 81
4 Adherent cell shape......Page 83
5 Cell polarization, migration and rupture of adhesions......Page 88
6 Stress fiber generation......Page 91
7 The stress intercellular interaction and pattern formation......Page 93
8 Discussion......Page 98
References......Page 100
1 Introduction......Page 103
2 Coarse graining based on potentials derived from allatomistic molecular dynamics simulations......Page 106
3 Adaptive resolution multiscale simulation in the same simulation box......Page 128
4 Multiscale simulation by parameter transfer from smaller to larger scale......Page 134
5 Conclusion and outlook......Page 140
References......Page 141
1 Introduction......Page 146
2 Why are they different?......Page 147
3 Some early theoretical studies......Page 148
4 Electronic structure of bare bulk-like semiconductornanoparticles......Page 149
5 Electronic structure of hollow and ring-like clusters......Page 156
6 Electronic structure of passivated semiconductor nanoparticles......Page 159
7 Electronic structure of core/shell semiconductor nanoparticles......Page 164
8 Electronic structure of alloyed nanoparticles......Page 169
9 Conclusions and outlook......Page 174
References......Page 175
1 Introduction......Page 179
2 Classical measures......Page 182
3 Robust statistics......Page 184
4 Trends......Page 187
5 Reference data......Page 189
6 Conclusion......Page 191
Appendix......Page 193
Acknowledgment......Page 194
References......Page 195
1 Introduction......Page 197
2 Basis of MD simulation methods for ionic liquids......Page 198
3 Ionic liquids at the solid surface......Page 204
4 Ionic liquids confined in nanospace......Page 212
5 Summary and outlook......Page 222
References......Page 223