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.
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.
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Towards novel boron nanostructural materials |
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1 | (44) |
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1 | (1) |
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2 | (1) |
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3 | (3) |
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4 Icosahedral-based crystalline boron |
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6 | (4) |
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10 | (27) |
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6 One-dimensional boron nanostructures |
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37 | (3) |
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40 | (1) |
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40 | (5) |
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Aromaticity and conceptual density functional theory |
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45 | (54) |
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45 | (1) |
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46 | (7) |
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53 | (12) |
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4 Density functional theory |
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65 | (18) |
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83 | (4) |
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87 | (1) |
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87 | (12) |
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Mechanically induced chemistry: first principles simulation |
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99 | (28) |
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99 | (3) |
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2 Forced deformation and rupture of molecules |
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102 | (4) |
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3 Modification of the potential surface by an applied force |
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106 | (2) |
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4 First principles molecular dynamics simulations of mechanically induced bond rupture |
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108 | (16) |
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124 | (1) |
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125 | (2) |
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127 | (15) |
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127 | (1) |
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2 The structure of carbon and inorganic nanotubes |
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128 | (2) |
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3 Elemental inorganic nanotubes |
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130 | (1) |
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4 Intrinsically twisted inorganic nanotubes |
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131 | (2) |
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5 Filling of nanotubes and encapsulation |
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133 | (3) |
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6 Inorganic fullerene-like structures |
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136 | (1) |
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137 | (1) |
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138 | (4) |
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Numerical methods in chemistry |
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142 | |
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A Optimizing numerical methods for the approximate solution of the Schrodinger equation |
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142 | (1) |
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142 | (2) |
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2 Phase-lag analysis of symmetric multistep methods |
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144 | (1) |
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3 The new family of four-step methods |
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145 | (3) |
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148 | (3) |
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151 | (1) |
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6 Numerical results-conclusion |
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152 | (4) |
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156 | (15) |
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B Comments on recent bibliography |
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156 | (15) |
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171 | |
Prof. Dr. Michael Springborg heads up of the three groups in Physical Chemistry at the University of Saarland where the main activities concentrate on teaching and research. The major part of Prof. Dr. Michael Springborg's research concentrates on the development and application of theoretical methods, including accompanying computer programs, for the determination of materials properties. Quantum theory forms the theoretical foundation for most of our work. The materials of the group's interest range from atoms, via clusters and polymers, to solids. They study their structural, electronic, energetic, and opitcal properties.
