Pterin, 519–521
Pulay stress, 350
Pyrroloquinoline quinone (PQQ), 487, 488
Q
Quantum information theory, 121, 122, 132,
143, 150
Quantum Mechanics/Molecular Mechanics
(QM/MM), 250, 272, 439, 440, 442,
464, 465
Quantum Monte Carlo (QMC), 22, 96, 212,
267
Quantum refinement, 506
Quantum Theory of Atoms in Molecule
(QTAIM), 65, 67, 68, 74
R
Raman spectroscopy, 18, 169, 170, 233, 318,
323, 331, 510
Rare Earth Elements (REE), 487
Rate determining step, 492
Reactive force field (ReaxFF), 348
Redox potential, 410
Relativistic effects, 1, 2, 14–16, 43, 44,
121–127, 152, 198, 267, 490, 498
Renormalization, 92
Renormalized states, 109, 110
Resonant Inelastic X-ray Scattering (RIXS),
173, 186, 187, 189, 191–193, 203–210
Restricted Active Space Self-Consistent Field
method (RASSCF), 196, 197, 199, 211
Rhenium, 268
Ruthenium, 278, 297, 299, 311, 470
S
S12g functional, 171
S25DH, 522
Samarium, 351
Sabatier reaction, 357
Sackur-Tetrode equation, 309, 311
Scorpionate complexes, 409, 410, 417, 418,
427, 433
Selective NOx reduction by ammonia (SCR),
382, 386
Serum albumin, 510
Silanol, 322
Silica, 317, 318
Siloxane, 321
Single crystal spectroscopy, 39, 45, 54
Single Molecular Magnet (SMM), 106
Single-orbital entropy, 144–146, 151
Solvation model (SMD), 412, 414–416, 433
Spectrochemical series, 3, 5, 8
Spectroscopy, 94
S-p-hydroxymandalate synthase, 447, 448
Spin Crossover (SCO), 1, 23, 262
Spin Hamiltonian, 36, 38
Spin ladder, 92, 94–96, 101, 107, 109, 113,
114, 116
Spin-Orbit Coupling (SOC), 39, 43, 125, 127,
128, 173, 187, 188, 193, 198, 199, 204,
206
Spin states, 1, 3, 5, 6, 9, 10, 13, 18, 21, 22, 24,
25, 36, 92, 94, 95, 99, 102, 104, 106,
109, 110, 113, 114, 162, 167, 175, 262,
451, 465, 506
Structure-activity relationship, 315, 316
Structure quality, 508
Sulfur ylide, 293
Surface attached metal-organic framework
(SURMOF), 366
Sweep, 97
T
Tersoff-Hamann theory, 350
Thebaine-6-O-demethylase (T6ODM), 507,
508
Theory, 96
Thermally-Activated Delayed Fluorescence
(TADF), 261
Thiourea, 65, 77
Time-Dependent Density Functional Theory
(TD-DFT), 140, 189, 219–221, 225,
227, 228, 231, 233–235, 238–245, 247,
250–253, 263, 347, 348, 368, 371, 384
Titanium, 351, 359–367, 369
Trajectory Surface Hopping (TSH), 272
Transient species, 262
Transition metal, 8, 35
Transition Metal Complexes (TMC), 276, 463
Transition metals, 260
Transition state, 448, 468, 521
Tungsten, 315, 335, 336, 338, 417, 428, 487
Tungsten alkoxides, 420
Tungsten oxide, 316
U
Uranium, 122, 123, 147
V
Vanadium, 163, 469, 470
VASPsol, 351
Vibrational entropy, 1–3, 5, 16, 18, 25
Vibrational frequency, 296, 323
Index
531
Pulay stress, 350
Pyrroloquinoline quinone (PQQ), 487, 488
Q
Quantum information theory, 121, 122, 132,
143, 150
Quantum Mechanics/Molecular Mechanics
(QM/MM), 250, 272, 439, 440, 442,
464, 465
Quantum Monte Carlo (QMC), 22, 96, 212,
267
Quantum refinement, 506
Quantum Theory of Atoms in Molecule
(QTAIM), 65, 67, 68, 74
R
Raman spectroscopy, 18, 169, 170, 233, 318,
323, 331, 510
Rare Earth Elements (REE), 487
Rate determining step, 492
Reactive force field (ReaxFF), 348
Redox potential, 410
Relativistic effects, 1, 2, 14–16, 43, 44,
121–127, 152, 198, 267, 490, 498
Renormalization, 92
Renormalized states, 109, 110
Resonant Inelastic X-ray Scattering (RIXS),
173, 186, 187, 189, 191–193, 203–210
Restricted Active Space Self-Consistent Field
method (RASSCF), 196, 197, 199, 211
Rhenium, 268
Ruthenium, 278, 297, 299, 311, 470
S
S12g functional, 171
S25DH, 522
Samarium, 351
Sabatier reaction, 357
Sackur-Tetrode equation, 309, 311
Scorpionate complexes, 409, 410, 417, 418,
427, 433
Selective NOx reduction by ammonia (SCR),
382, 386
Serum albumin, 510
Silanol, 322
Silica, 317, 318
Siloxane, 321
Single crystal spectroscopy, 39, 45, 54
Single Molecular Magnet (SMM), 106
Single-orbital entropy, 144–146, 151
Solvation model (SMD), 412, 414–416, 433
Spectrochemical series, 3, 5, 8
Spectroscopy, 94
S-p-hydroxymandalate synthase, 447, 448
Spin Crossover (SCO), 1, 23, 262
Spin Hamiltonian, 36, 38
Spin ladder, 92, 94–96, 101, 107, 109, 113,
114, 116
Spin-Orbit Coupling (SOC), 39, 43, 125, 127,
128, 173, 187, 188, 193, 198, 199, 204,
206
Spin states, 1, 3, 5, 6, 9, 10, 13, 18, 21, 22, 24,
25, 36, 92, 94, 95, 99, 102, 104, 106,
109, 110, 113, 114, 162, 167, 175, 262,
451, 465, 506
Structure-activity relationship, 315, 316
Structure quality, 508
Sulfur ylide, 293
Surface attached metal-organic framework
(SURMOF), 366
Sweep, 97
T
Tersoff-Hamann theory, 350
Thebaine-6-O-demethylase (T6ODM), 507,
508
Theory, 96
Thermally-Activated Delayed Fluorescence
(TADF), 261
Thiourea, 65, 77
Time-Dependent Density Functional Theory
(TD-DFT), 140, 189, 219–221, 225,
227, 228, 231, 233–235, 238–245, 247,
250–253, 263, 347, 348, 368, 371, 384
Titanium, 351, 359–367, 369
Trajectory Surface Hopping (TSH), 272
Transient species, 262
Transition metal, 8, 35
Transition Metal Complexes (TMC), 276, 463
Transition metals, 260
Transition state, 448, 468, 521
Tungsten, 315, 335, 336, 338, 417, 428, 487
Tungsten alkoxides, 420
Tungsten oxide, 316
U
Uranium, 122, 123, 147
V
Vanadium, 163, 469, 470
VASPsol, 351
Vibrational entropy, 1–3, 5, 16, 18, 25
Vibrational frequency, 296, 323
Index
531