Glass-ceramic, 431, 432, 453
Glasses, 427–431, 434, 436–441, 443, 444,
453, 454
Glass-fiber, 435, 438, 452
Glass structure, 457–464, 467, 472, 473,
477–479
Glutathione, 144, 154, 156
Gouterman, 107
G-type antiferromagnet, 287–289
H
Halogenation, 401, 405, 416, 417, 423
Harmonic approximation, 22, 23, 25, 26, 49,
52, 56, 58, 60, 63, 68, 81
Harmonic oscillator, 54–59
Hartree-Fock equations, 12, 13
Hartree-Fock method, 10, 20, 304, 305
Heavy metal cations, 325
Hessian matrix, 25, 35
Heterogenous structure, 459–461
HEU structure type, 316, 318
High-vacuum (HV), 335, 341
Hofmeister series, 237, 243
Hohenberg-Kohn theorem, 14–16
Hole transfer, 113, 115
HOMO, 97, 99, 107, 115, 116
Hybrid xc functionals, 20
Hydration, 199, 201, 205–207, 211, 219, 220,
228, 231, 235, 237, 240, 242, 243, 245,
250, 252, 253
Hydrogel, 228, 231–233, 240, 243, 244, 251,
254, 255, 257
Hydrogen bond, 228–230, 234, 236, 239, 250,
252–254
Hydrogen bonding, 200, 216
Hydrophilic centre, 228, 231, 239, 240, 242,
243, 251, 252, 256
Hydrophilic group, 228, 232, 250, 254
Hydrophobic interaction, 228, 239, 253
Hydrophobic part, 232, 239
Hydrophobic site, 231
Hydrosilylation, 361–367, 370–378, 380–383,
385–393
Hydrosilylation reaction, 403, 418
Hyperfine interaction, 273–276, 278, 280, 281,
289, 291–293, 296
I
Independent Electrons Approximation (IEA),
6, 10, 13
Infrared Spectroscopy, 199–201, 219, 334, 340
In silico experiment, 1, 32, 41, 42, 328
In situ cell, 336
In situ spectroscopy, 336
Intermolecular interactions, 200, 216, 218
Internal Coordinates (ICs), 53, 62, 81
Internal coordinates types, 74
Intramolecular hydrogen bond, 203, 214
Ion exchange processes, 324
IR spectroscopy, 327, 464, 467, 469, 472, 475,
477–479
Isomer shift (IS), 276, 277, 281, 282, 289, 291,
296
Isothiocyanic acid, 211
K
Kasha′s rule, 153
Kinetic energy, 59, 60
Kohn-Sham equations, 17, 28
L
Lanthanides ions, 453
Laplacian of electron density, 320, 322
Lattice vibrations, 304, 314, 319, 323, 328
Least-Squares Merit Function (LSMF), 64–67,
75, 83
Lebiedev theory, 457
Lewis sites, 337, 338
Lightfastness, 502–504, 506, 508
Linde Type A zeolite (LTA), 34–37
Linear silicone polymers, 403
Local Density Approximation (LDA), 18, 19,
21, 41
Local Field Enhancement (LFE), 434, 454
Local Scaling (scale) Factor (LSF), 82
Local Surface Plasmon Resonance sensors
(LSPR), 435
Long-range order, 457, 458, 460, 463, 469,
470, 479
Lorentzian line shape function, 123, 131–133,
135
Lower Critical Solution Temperature (LCST),
226
LTA structure type, 302, 303, 316, 318–324
Luminescence decay, 431, 432, 435, 446
Luminescence spectra, 431, 438–440, 443,
445, 447, 449, 450, 452, 453
M
Macroring, 106, 108, 109
Magnetic hyperfine field, 279, 281, 283,
288–290, 294–296
Magnetic moment, 279, 284, 286–291,
294–296
Magnetoelectric, 273, 274, 283–286, 288–290,
295, 296
Index
521
Glasses, 427–431, 434, 436–441, 443, 444,
453, 454
Glass-fiber, 435, 438, 452
Glass structure, 457–464, 467, 472, 473,
477–479
Glutathione, 144, 154, 156
Gouterman, 107
G-type antiferromagnet, 287–289
H
Halogenation, 401, 405, 416, 417, 423
Harmonic approximation, 22, 23, 25, 26, 49,
52, 56, 58, 60, 63, 68, 81
Harmonic oscillator, 54–59
Hartree-Fock equations, 12, 13
Hartree-Fock method, 10, 20, 304, 305
Heavy metal cations, 325
Hessian matrix, 25, 35
Heterogenous structure, 459–461
HEU structure type, 316, 318
High-vacuum (HV), 335, 341
Hofmeister series, 237, 243
Hohenberg-Kohn theorem, 14–16
Hole transfer, 113, 115
HOMO, 97, 99, 107, 115, 116
Hybrid xc functionals, 20
Hydration, 199, 201, 205–207, 211, 219, 220,
228, 231, 235, 237, 240, 242, 243, 245,
250, 252, 253
Hydrogel, 228, 231–233, 240, 243, 244, 251,
254, 255, 257
Hydrogen bond, 228–230, 234, 236, 239, 250,
252–254
Hydrogen bonding, 200, 216
Hydrophilic centre, 228, 231, 239, 240, 242,
243, 251, 252, 256
Hydrophilic group, 228, 232, 250, 254
Hydrophobic interaction, 228, 239, 253
Hydrophobic part, 232, 239
Hydrophobic site, 231
Hydrosilylation, 361–367, 370–378, 380–383,
385–393
Hydrosilylation reaction, 403, 418
Hyperfine interaction, 273–276, 278, 280, 281,
289, 291–293, 296
I
Independent Electrons Approximation (IEA),
6, 10, 13
Infrared Spectroscopy, 199–201, 219, 334, 340
In silico experiment, 1, 32, 41, 42, 328
In situ cell, 336
In situ spectroscopy, 336
Intermolecular interactions, 200, 216, 218
Internal Coordinates (ICs), 53, 62, 81
Internal coordinates types, 74
Intramolecular hydrogen bond, 203, 214
Ion exchange processes, 324
IR spectroscopy, 327, 464, 467, 469, 472, 475,
477–479
Isomer shift (IS), 276, 277, 281, 282, 289, 291,
296
Isothiocyanic acid, 211
K
Kasha′s rule, 153
Kinetic energy, 59, 60
Kohn-Sham equations, 17, 28
L
Lanthanides ions, 453
Laplacian of electron density, 320, 322
Lattice vibrations, 304, 314, 319, 323, 328
Least-Squares Merit Function (LSMF), 64–67,
75, 83
Lebiedev theory, 457
Lewis sites, 337, 338
Lightfastness, 502–504, 506, 508
Linde Type A zeolite (LTA), 34–37
Linear silicone polymers, 403
Local Density Approximation (LDA), 18, 19,
21, 41
Local Field Enhancement (LFE), 434, 454
Local Scaling (scale) Factor (LSF), 82
Local Surface Plasmon Resonance sensors
(LSPR), 435
Long-range order, 457, 458, 460, 463, 469,
470, 479
Lorentzian line shape function, 123, 131–133,
135
Lower Critical Solution Temperature (LCST),
226
LTA structure type, 302, 303, 316, 318–324
Luminescence decay, 431, 432, 435, 446
Luminescence spectra, 431, 438–440, 443,
445, 447, 449, 450, 452, 453
M
Macroring, 106, 108, 109
Magnetic hyperfine field, 279, 281, 283,
288–290, 294–296
Magnetic moment, 279, 284, 286–291,
294–296
Magnetoelectric, 273, 274, 283–286, 288–290,
295, 296
Index
521