Complete active space self consistent field
method (CASSCF), 23, 48, 92, 96, 98,
101, 102, 104, 107, 108, 112, 131, 132,
134, 147, 148, 150, 152, 173, 174, 176,
189, 229, 231, 253
Conformation, 54
Coordination chemistry, 168
Coordination complex, 1, 514
Copper, 170, 518
COSMO-RS (conductor-like screening model
for real solvents), 412, 415, 416, 420,
433
Coupled cluster method (CC), 44, 229
Cyanocobalamin (Vitamin B12), 426
Cyclic voltammetry, 414, 426, 430
Cytochrome bc1, 512
Cytochrome C, 207, 507, 511, 512
D
10,10' -dibromo-9,9' -bianthryl (DBBA), 365
DABCO catalyst, 308
Dehalogenation, 409, 410, 417, 426, 427,
430–433
Density functionals; density functional
approximations, 13, 19, 20, 24, 322,
325, 332
Density functional theory (DFT), 3, 292, 506,
514
Density matrix renormalization group
(DMRG), 91, 92, 121, 132–134, 141,
146, 152
Diffuse Reflectance Spectroscopy (DRS), 318
Diffusion Monte Carlo (DMC), 23 See also
Quantum Monte Carlo
Dioxygenases, 444
Dipolar hyperfine interaction, 54
Dirac Hamiltonian, 43, 125–127
Discarded weight, 97
Dispersion, 1–3, 13–16, 19, 23, 25, 65–67, 78,
80, 83, 86, 146, 229–231, 294–296,
301, 306, 410, 426, 427, 432, 465, 490,
493, 498
DMSO reductase, 414, 415, 519
Double shell orbitals, 102, 112
Douglas-Kroll-Hess method (DKH), 43, 127,
198
Dynamic Light Scattering (DLS), 510
E
EBDH, 519, 521, 522
Ectoine hydroxylase (EctD), 508
Electrocatalysis, 410
Electrochemical interactions, 421, 422, 433
Electronic embedding, 443 See also
Embedding
Electron-nuclear double resonance (ENDOR),
41, 53, 54, 56, 163
Electron paramagnetic resonance
(EPR) spectroscopy, 35, 36, 38–40, 42,
44, 49, 50, 53, 56, 57, 59, 94, 174, 222,
318, 331, 426
Electron spin echo modulation spectroscopy
(ESEEM), 41, 50, 163
Electron transfer, 8, 114, 168, 207, 261, 410,
418, 427, 432, 447, 518
Eley-Rideal mechanism, 386
Embedding, 142
electronic embedding, 467
mechanical embedding, 443
Enthalpy, 2
Entalphy-entropy compensation, 2, 17
Entropy, 4, 308
Enzymes, 46, 449
Enzyme-substrate complex, 498
EOM-CCSD method, 295, 361, 429
Epoxidation, 293, 294
EPR spectroscopy, 355
Ethene polymerization, 315, 318, 320, 321,
323, 325–328, 330, 337
ETS-NOCV, 65 See also Natural Orbitals for
Chemical Valence (NOCV)
Europium, 489, 490, 494, 495, 498
Exchange coupling, 92, 93, 95, 99, 101–106,
109, 110, 112, 113, 115, 116
Excited States (ES), 470
Explicit solvent, 412, 449
Extended X-ray Absorption Fine Structure
(EXAFS), 318
Extended multi-configuration quasi-degenerate
perturbation theory at second order
method (XMCQDPT2), 233, 250
F
[4Fe−4S] cubane complexes, 419, 508, 510,
511, 514, 515
FeMoCo cofactor, 162 See also Nitrogenase
Femtosecond spectroscopy, 188, 262
Ferrocene, 409, 410, 413–415, 433
fpCCD, 139
Fock-space coupled cluster method (FSCC),
121, 141, 142
Fowler-Guggenheim equation, 369
528
Index
method (CASSCF), 23, 48, 92, 96, 98,
101, 102, 104, 107, 108, 112, 131, 132,
134, 147, 148, 150, 152, 173, 174, 176,
189, 229, 231, 253
Conformation, 54
Coordination chemistry, 168
Coordination complex, 1, 514
Copper, 170, 518
COSMO-RS (conductor-like screening model
for real solvents), 412, 415, 416, 420,
433
Coupled cluster method (CC), 44, 229
Cyanocobalamin (Vitamin B12), 426
Cyclic voltammetry, 414, 426, 430
Cytochrome bc1, 512
Cytochrome C, 207, 507, 511, 512
D
10,10' -dibromo-9,9' -bianthryl (DBBA), 365
DABCO catalyst, 308
Dehalogenation, 409, 410, 417, 426, 427,
430–433
Density functionals; density functional
approximations, 13, 19, 20, 24, 322,
325, 332
Density functional theory (DFT), 3, 292, 506,
514
Density matrix renormalization group
(DMRG), 91, 92, 121, 132–134, 141,
146, 152
Diffuse Reflectance Spectroscopy (DRS), 318
Diffusion Monte Carlo (DMC), 23 See also
Quantum Monte Carlo
Dioxygenases, 444
Dipolar hyperfine interaction, 54
Dirac Hamiltonian, 43, 125–127
Discarded weight, 97
Dispersion, 1–3, 13–16, 19, 23, 25, 65–67, 78,
80, 83, 86, 146, 229–231, 294–296,
301, 306, 410, 426, 427, 432, 465, 490,
493, 498
DMSO reductase, 414, 415, 519
Double shell orbitals, 102, 112
Douglas-Kroll-Hess method (DKH), 43, 127,
198
Dynamic Light Scattering (DLS), 510
E
EBDH, 519, 521, 522
Ectoine hydroxylase (EctD), 508
Electrocatalysis, 410
Electrochemical interactions, 421, 422, 433
Electronic embedding, 443 See also
Embedding
Electron-nuclear double resonance (ENDOR),
41, 53, 54, 56, 163
Electron paramagnetic resonance
(EPR) spectroscopy, 35, 36, 38–40, 42,
44, 49, 50, 53, 56, 57, 59, 94, 174, 222,
318, 331, 426
Electron spin echo modulation spectroscopy
(ESEEM), 41, 50, 163
Electron transfer, 8, 114, 168, 207, 261, 410,
418, 427, 432, 447, 518
Eley-Rideal mechanism, 386
Embedding, 142
electronic embedding, 467
mechanical embedding, 443
Enthalpy, 2
Entalphy-entropy compensation, 2, 17
Entropy, 4, 308
Enzymes, 46, 449
Enzyme-substrate complex, 498
EOM-CCSD method, 295, 361, 429
Epoxidation, 293, 294
EPR spectroscopy, 355
Ethene polymerization, 315, 318, 320, 321,
323, 325–328, 330, 337
ETS-NOCV, 65 See also Natural Orbitals for
Chemical Valence (NOCV)
Europium, 489, 490, 494, 495, 498
Exchange coupling, 92, 93, 95, 99, 101–106,
109, 110, 112, 113, 115, 116
Excited States (ES), 470
Explicit solvent, 412, 449
Extended X-ray Absorption Fine Structure
(EXAFS), 318
Extended multi-configuration quasi-degenerate
perturbation theory at second order
method (XMCQDPT2), 233, 250
F
[4Fe−4S] cubane complexes, 419, 508, 510,
511, 514, 515
FeMoCo cofactor, 162 See also Nitrogenase
Femtosecond spectroscopy, 188, 262
Ferrocene, 409, 410, 413–415, 433
fpCCD, 139
Fock-space coupled cluster method (FSCC),
121, 141, 142
Fowler-Guggenheim equation, 369
528
Index