Chemical Modelling: Applications and Theory comprises critical literature reviews of all aspects of molecular modelling. Molecular modelling in this context refers to modelliing the structure, properties and reactions of atoms, molecules and materials.Each chapter provides a selective review of recent literature, incorporating sufficient historical perspective for the non-specialist to gain an understanding.With chemical modelling covering such a wide range of subjects, this Specialist Periodical Report serves as the first port of call to any chemist, biochemist, materials scientist or molecular physicist needing to acquaint themselves with major developments in the area. Read more... Content: Collision-induced Electronic Properties; Recent advances in Computational High Pressure Chemistry; Modelling surface-sensitive experiments on ionic liquids; MD simulation of ionic liquid adsorbed onto a solid furface and confined to nanospace; multiscale modelling; semiconductor nanoparticles; Range separated hybrid density functional methods for weak intermolecular interactions; Ionic Liquids; Modelling biological cells Abstract: Reflecting the growing volume of published work in this field, researchers will find this book an invaluable source of information on current chemical modelling methods and applications. Read more...
Author(s): Michael Springborg
Series: Specialist periodical report
Publisher: Royal Society of Chemistry
Year: 2012
Language: English
Pages: 229
City: Cambridge
Tags: Химия и химическая промышленность;Матметоды и моделирование в химии;
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
