Keywords

ab initio molecular dynamics → CPMD
absolute electrode potential
    alternative definitions (relationship) 268
    and derivative solvation parameters 274
    Boltzmann vs. Fermi-Dirac statistics 269
    cold- vs. warm-electron convention 268
    determination 399
    intrinsic → intrinsic absolute electrode potential
    introduction 263
    real → real absolute electrode potential
    standardization 264
    vacuum 264, 401, 403
    vs. other key quantities 320, 321, 399, 424
    vs. Volta potential differences 399
absolute molar entropy
    introduction 147, 165
    Sackur-Tetrode → Sackur-Tetrode equation
    using spectroscopy-based statistical mechanics 191, 212
    using temperature-scaled heat capacity integration 190
absolute solvation properties 36
ACA → atomistic-consistency assumption
acidity constant → deprotonation/constant
activity
    approximations 177
    coefficients 177, 178
    combined activity coefficients 178
    Debye-Hückel approximation → Debye-Hückel/theory
    definition 177
    dissolved species 177
    gas-phase species 177
    introduction 177
    real vs. intrinsic 178
advance parameter → reaction/advance parameter
aggregation → electroneutrality
AGZF → characteristic situations/air gap at zero field
air gap
    at zero field 254
    introduction 254
air-liquid interface
    definition 21
    introduction 18
    potential → air-liquid interfacial potential
    preferential adsorption 437
air-liquid interfacial potential from QM
    from CPMD 539
    introduction 138
air-liquid interfacial potential in AT
    boundary conditions 121
    confinement potential 121, 122, 134
    interface geometry 120
    introduction 61, 120
    Lennard-Jones wall 121
    M-integration 122
    mean-field treatment of polarizability 134, 526
    methodology 122
    numerical example 124
    P-integration 122, 123
    problems 132
air-liquid interfacial potential
    and surface polarization 22
    comparison with dielectric response mechanisms 22
    contribution from water autoprotolysis 437
    determination 425
    electrolyte solutions 22
    electrostatic interface characteristics → surface potential
    experimental estimates for water (table) 435, 438, 471
    experimental estimates for water 424
    from AT simulations → air-liquid interfacial potential from AT
    molecules without net dipole 22
    non-aqueous solvents 24
    QM calculation 288
    solute concentration dependence 428, 430
    solutions of neutral organic molecules 22
    surface aging 431
    temperature dependence 426
    theoretical evaluation 433
alchemical
    boundary condition 42
    cavitation free energy 107
    charging free energy 107
    free-energy change in AT 102
    free-energy change in CPMD 537
    free-energy change in QM/MM 535
    modification 103
alkali and halide
    atomization (table) 367, 470
    atomization 364
    conventional single-ion solvation (table) 416, 420, 470, 471
    conventional single-ion solvation 412
    dissolved salt formation (table) 358
    dissolved salt formation 353
    element properties (table) 327, 470
    element properties 326
    gas-phase ion pairs (table) 331
    gas-phase ion pairs 331
    intrinsic single-ion solvation (table) 461, 462, 465, 477, 478
    intrinsic single-ion solvation 440
    ionic radii (table) 339, 340
    ionic radii 332
    ionization (table) 367, 470, 471
    ionization 366
    real single-ion solvation (table) 409, 410, 471
    real single-ion solvation 407
    redox potentials (table) 347, 348, 470
    redox potentials 346, 349
    reticulation (table) 374, 470
    reticulation 373
    salt dissolution (table) 362, 363
    salt dissolution 361, 362
    salt formation (table) 352, 470
    salt formation 350
    salt properties (table) 330, 470
    salt properties 328
    salt solvation (table) 381, 385
    salt solvation 378
    work functions (table) 396, 470
    work functions 395
angular-momentum degeneracy
    alkali and halides 364, 366
    introduction 191
apparent molar quantities 354
approximate electrostatics
    air-liquid interfacial potential in AT 133
    correction terms in AT 501
    solvation free energy in AT 128
asymmetric solvation
    in Born model 60
    introduction 60
    partitioning of salt data 443
    specific ion-solvent interactions 52
AT → atomistic simulations
atomistic simulations
    approximate electrostatics → approximate electrostatics
    basic methodology 62
    extra-thermodynamic assumption for electric potential 549
    finite sampling → finite sampling
    finite-size effects → finite-size effects
    interactions 63
    introduction 43
    potential-energy function 63
    resolution 63
    surface effects → surface effects
    vs. QM computations 128
atomistic-consistency assumption
    derived ionic radii 336, 337, 338
    extra-thermodynamic assumption 523
    introduction 523
    prospects 548
atomization
    halogen dissociation 365
    parameters 196
autoprotolysis of water
    and surface potential 437
    introduction 437

BA → Barker-Watts reaction field
background charge → lattice-sum/background charge
Barker-Watts reaction field
    applicability 77
    definition 77
    excluded-sites term 78
    physical justification 77
    self-term 78
    surface-term 78
barostat
    molecular dynamics 67
    Monte Carlo 67
basis-set expansion 136
BFH cycle → Born-Fajans-Haber cycle
BM → Barker-Watts reaction field
boiling → vaporization
Boltzmann statistics
    electrode potentials 269
    electron and proton 192, 194
    intramolecular partition function 191
    ionization 369
bond-length constraint
    constraint enforcement 63
    metric-tensor effects 104
    rigid molecules 63
Born model
    and surface tension model 47
    Born-Bjerrum equation → Born-Bjerrum equation
    charging free energy 46
    corrections 60, 488
    effective ionic radius 45
    enthalpies 55
    entropies 55
    errors 48
    introduction 45
    ionic radii 336
    ionic radius ambiguity 53, 493
    neglect of dielectric saturation 51, 491
    neglect of electrostriction 50, 491
    neglect of specific ion-solvent interactions 52, 492
    qualitative nature 55, 61
    surface tension coefficient ambiguity 54, 493
    two-sphere model 337
    volume 58
Born-Bjerrum equation 56
Born-Fajans-Haber cycle
    definition 200
    equation 201
    history 201
    relevance 201
    reticulation 377
Born-Haber cycle → Born-Fajans-Haber cycle
Born-Landé
    lattice energies 375
    potential 335
Born-Mayer-Huggins function 63
Born-Oppenheimer approximation 135, 534
Born-Oppenheimer molecular dynamics 536
BO+ST → Born model and surface tension model
boundary conditions
    alchemical 42
    experimental 42
    fixed → fixed boundary conditions
    geometric 42
    hard 42
    non-periodic → non-periodic boundary conditions
    periodic → periodic boundary conditions
    soft 42
    spatial 42, 68
    thermodynamic 42
box → computational box
Buckingham exp-6 function 63
buffered-14-7 function 63
BW → Barker-Watts reaction field

CA → straight cutoff truncation
calomel electrode
    non-saturated 299
    saturated 299
calorimetry
    equivalent calorimetric procedure 14
    flow microcalorimetry 354
    for temperature-scaled heat capacity integration 190
    nanocalorimetry → nanocalorimetry
    reaction calorimetry 14, 213
    salt solutions 354
capacitance measurements 310
Car-Parrinello → CPMD
cavitation
    alchemical 107
    in AT simulation 108
    in Born model 47
    scaled-particle theory 54
    soft-core → soft-core coupling
    surface-tension model 47
cavity
    formation → cavitation
    interface polarization 48, 60, 488
    interfacial potential 48
    potential at cavity → potential at cavity
CC water model 83
CE → continuum-electrostatics calculations
CFF water model 83
chaotropic
    ambiguity 483
    introduction 482
characteristic situations
    air gap at zero field 254
    introduction 250
    isolated phase with homogeneous surface polarization 250
    non-polarizable interface at equilibrium 251
    polarizable interface after charge equilibration 253
    polarizable interface at zero charge 253
    potentiostat 255
charge density
    bound interfacial charge distribution 223
    bound surface charge density 224
    free interfacial charge distribution 223
    free surface charge density 223
    free 45
    total interfacial charge distribution 232
charge distribution → charge density
charge enhancement
    air-liquid interfacial potential 134
    mean-field representation of polarizability 82, 526
    water models 82
charge on spring → polarizability/charge on spring
charging free energy
    alchemical 107
    Born model 46
    in AT simulation 109
CHARMM
    shifting function 79
    switching function 79
chemical potential
    definition 148, 149, 156
    electrochemical → electrochemical potential
    intrinsic 257
    introduction 256
    real 257
closed system 145
cluster methods
    cluster-pair approximation 449
    cluster-pair correlation approximation 450
    convergence of the surface potential 546
    extrapolation scheme 449
    for real absolute electrode potentials 401
    introduction 447
cluster-ion → ion-solvent clusters
clusters → ion-solvent clusters
CM → straight cutoff truncation
cold-electron convention
    definition 210
    electrode potentials 268
    electron and proton 194
    introduction 167
    ion convention 194
    relevance 194
    work functions 261
combination rules
    geometric-mean 84
    introduction 82, 85
    Lorentz-Berthelot 85
    Waldman-Hagler 85
compensating potential difference
    definition 293
    electrocapillary cells 307
    introduction 16
    Voltaic cell experiments 231, 301
composition variables 145
compressibility → volume-compressibility
compressimetry
    introduction 212
    salt solutions 355
computational box 71
conductor
    perfect 225, 226
    permittivity 11, 226
    poor 226, 227
    water 228
configuration generation
    introduction 66
    sampling 41, 67
    searching 41
    simulating 41, 66, 67
confinement potential
    fixed boundary conditions 70
constraints
    bond length → bond-length constraint
    hard 42
    metric-tensor effects → metric-tensor effects
    soft 42
continuous-medium approximation
    introduction 46
    neglect of solvent structure 52
continuum-electrostatics calculations
    applicability 55
    Born model → Born model
    effective ionic radius 42
    errors 48
    introduction 42
conventional scales
    alternative conventional scales 315
    aqueous-proton conventional scale 316
    gaseous-proton conventional scale 316
    redox conventional scale 316
    standard conventional scale 313
conventional solvation parameters
    and dissolved salt formation 353
    conventional scales → conventional scales
    definition 313
    introduction 36, 311
    vs. other key quantities 320, 321
    vs. redox potentials 316, 348, 350
correction terms
    AT charging free energies 116, 131, 498, 522
    Born charging free energies 60
    standard-state conversions (table) 210
Coulomb
    interaction 1, 8
    screened interaction 10
coupled
    process 152, 185
    system at equilibrium 185, 213
covalent
    character of ion-solvent interactions 52
    interactions in AT 63
cpd → compensating potential difference
CPMD
    air-liquid interfacial potential 539
    deprotonation constants 540
    free-energy techniques 537
    hydration free energies 537
    introduction 536
    redox potentials 540
    structure and dynamics of ion solvation 537
crystal → salt
CT → cutoff truncation
cutoff truncation
    cutoff distance 71, 72
    cutoff noise 77
    M-truncation 71
    modified → modified cutoff truncation
    molecular center 71
    P-truncation 71
    reaction field → Barker-Watts reaction field
    schemes → cutoff truncation schemes
    straight → straight cutoff truncation
    truncation function 71
cycles → thermodynamic cycles

damping
    function in modified cutoff truncation 78
    of the polarizability 528
    Wolf damping → Wolf damping
Debye model
    dielectric permittivity 12
    heat capacity 190, 376
Debye screening length → Debye-Hückel
Debye temperature 376
Debye-Hückel
    inverse screening length 228
    limiting law 178
    theory 178
densimetry
    introduction 212
    salt solutions 354
density-corrected variant
    activity 179
    and dissolved salt formation 356
    and salt dissolution 362
    and salt solvation 381
    conversion to standard variant 173
    definition 172
    derivatives (thermodynamic operator) 169
    experimental approaches 175, 176
    experimental vs. theoretical data 174
    formation parameters 189
    hypothetical non-interacting and volume-free particle 173
    introduction 167
    reaction parameters 181
    relevance 176
    standard-state corrections 203
deprotonation
    cation hydration 52
    constant by QM 540
    reaction 540
diaerg 145
diatherm 145
dielectric permittivity
    Born model 45
    conductor 226
    electrolyte solution 12
    introduction 10, 11
    spectroscopic measurement → dielectric spectroscopy
dielectric response
    and air-liquid interfacial potential 22
    electrolyte 12
    interfacial charge densities 225
    introduction 11
    measurement 11
    metal 12
dielectric saturation
    effect on permittivity 51
    neglect in Born model 51, 491
dielectric screening
    Debye screening length 228
    in water 12
    introduction 10
    screened Coulomb interaction 10
dielectric spectroscopy 12
dilatometry
    introduction 212
    salt solutions 355
dipolar potential → surface potential
dipole
    induced dipoles → London
    inducible dipoles in AT → polarizability/inducible dipoles
    interaction with charge 9
    moment of water around ions 527
dispersion
    electron correlation 50
    London → London
    neglect in CE 50, 490
    Slater-Kirkwood → Slater-Kirkwood
double-layer → electric double-layer
driving force
    enthalpic component 155
    entropic component 155
    introduction 152, 154
    redox potential 300
droplet → fixed boundary conditions
dropping mercury electrode → Kenrick cell/dropping mercury electrode
Drude model
    dispersion effects 64
Dulong and Petit law 328, 329
dummy-atom 103

effective core potentials → pseudo-potentials
effective
    electron numbers 86
    ionic radius → ionic radius
Ehrenfest molecular dynamics 536
EIM → electrostatic interface model
Einstein model 190, 376
Einstein-Sutherland equation 336
electric double-layer
    Gouy-Chapman model → Gouy-Chapman model
    introduction 221
    Quincke-Helmholtz model → Quincke-Helmholtz model
    Stern model → Stern model
electric response 225
electric work 153
electrified interface
    double-layer 221
    introduction 221
electrocapillary
    cell 292
    compensating potential difference → compensating potential difference
    curve 309
    history 309
    measurements 254, 307
    polarizable interface 307
    vs. Voltaic cell 307
electrochemical cell
    definition 289
    equilibrium measurements 291
electrochemical equilibrium
    definition 289
    electroneutrality 16
    Galvanic cell → Galvanic cell/zero-current condition
    half cells 294
    introduction 152, 185
    Nernst equation → Nernst equation/electrochemical equilibrium
    non-polarizable interface 221
    redox reaction 270, 296
    reversibility 213
    Voltaic cell → Voltaic cell/zero-current condition
electrochemical potential
    definition 257
electrochemical series → redox potential/electrochemical series
electrochemistry
    equilibrium → electrochemical equilibrium
    introduction 289
    non-zero current 217
    potential difference 290
electrodynamics 45
electrolyte solution
    air-liquid interfacial potential 22
    finite-concentration effects 2
    permittivity 12
electromotive force
    definition 293
    Galvanic cell experiments 231, 293
    introduction 16
electron affinity
    introduction 193, 197
    measurement 369
    vs. ionization parameters 197, 369, 370
electron convention → warm-electron convention
electron correlation
    dispersion effects 50
    in QM computations 136
    Lennard-Jones dispersion term 64
electron spillout 219
electron
    Boltzmann vs. Fermi-Dirac 194
    complex solvation 484
    formation parameters 196
    standard state → standard state/electron
electroneutrality
    as local constraint 217
    constraint 8
    gas-phase ions 9
    in electrochemistry 16
    ion aggregation 9
electrostatic artifacts
    solvation free energy correction terms → correction terms
    solvent structure 131, 132
electrostatic interface characteristics
    bound interfacial charge distribution 223, 229
    bound surface charge density 224
    bound surface polarization 224
    definition 221
    free interfacial charge distribution 223, 228
    free surface charge density 223
    free surface charge polarization 223
    total interfacial charge distribution 232
electrostatic interface model
    definition 233
    Poisson equation 233
electrostatic
    limit 45
    potential 45
electrostriction
    neglect in Born model 50, 491
elusive → experimentally elusive
emf → electromotive force
endosmotic measurements 309
energy → internal energy
ensemble
    configurational 41
    open ensembles in MC 67
    open ensembles in MD 67
enthalpy
    at phase transition 151, 186
    Born model 55
    definition 147
    entropy-enthalpy compensation 55, 57
    pseudo entropy-enthalpy partitioning 106
    relevance 154
    using spectroscopy-based statistical mechanics 192
entropy calculation
    finite-temperature difference 106
    introduction 105
    pseudo entropy-enthalpy partitioning 106
entropy
    at phase transition 151, 186
    Born model 55
    calculation → entropy calculation
    definition 146
    entropy-enthalpy compensation 55, 57
    molar → absolute molar entropy
    pseudo entropy-enthalpy partitioning 106
    relevance 154, 156
    solvent structuring 52
    vs. free energy 154
enveloping distribution sampling 105
equilibrium
    chemical 153, 185
    constant 183
    electrochemical → electrochemical equilibrium
    quasi-equilibrium electrochemistry 153
    thermodynamic 145
equivalent calorimetric procedure → calorimetry/equivalent calorimetric procedure
ergostat
    Monte Carlo 67
Euler theorem 149, 158
Ewald method 75
excluded-neighbors → excluded-sites term
excluded-sites term
    fixed boundary conditions 70
    introduction 63, 66
    lattice-sum 73
    Lennard-Jones 72
    modified cutoff truncation 79
    reaction-field scheme 78
    straight cutoff truncation 76
exclusion potential
    and quadrupole moment trace 113, 284
    definition 279
    QM estimates 288
    QM vs. AT estimates 284
    significance 118
exp-6-8 function 63
expansibility → volume-expansivity
expansivity → volume-expansivity
experimentally elusive
    elusiveness 37, 545, 551, 552
    fundamental problem 546
    introduction 30
extent variables 146
extra-thermodynamic assumption
    appearance in AT 549
    appearance in QM 549
    introduction 33, 35
    Maxwell's equations 550
    ultimate 550

Fajans' principle of lowest solubility 483
Faradaical equilibrium → non-polarizable interface/Nernstian equilibrium
Faraday cage 226
fast growth 105
fast-Fourier Poisson methods 75
fast-multipole methods 75
FBC → fixed boundary conditions
FDR cycle → formation-dissolution-reformation cycle
Fermi-Dirac statistics
    electrode potentials 269
    electron and proton 194
finite sampling
    air-liquid interfacial potential in AT 133
    solvation free energy in AT 130
finite-size effects
    air-liquid interfacial potential in AT 133
    and lattice-sum 75
    correction terms in AT 505
    fixed boundary conditions 71
    in AT simulations 69
    solvation free energy in AT 128
    vs. macroscopic system 68
first law
    definition 146
fixed boundary conditions
    computational cost 70
    confinement → confinement potential
    droplet 70
    finite-size effects 71
    implementation 70
    introduction 70
    modifications 70
    surface effects 71
flow microcalorimetry → calorimetry/flow microcalorimetry
fluctuating charges → polarizability/fluctuating charges
FMM → fast-multipole methods
force field
    approximate representation 129, 133
    electrostatic interactions 63, 68
    improvement 526
    ion-solvent parameters → ion-solvent interaction parameters
    non-bonded interactions 63
    parameters 102
    polarizable → polarizable force field
    potential-energy function 63
    solvent models → solvent models
    spectroscopic force field 103
    unphysical potential-energy function 103
    van der Waals interactions 63
formation reaction
    electron 188
    Hess law 188
    introduction 188
    parameters 188
    real vs. intrinsic parameters 189
    solute standard-state variant 189
    standard parameters 188
formation-dissolution-reformation cycle
    definition 200
    equation 201
    relevance 201
FPP → fast-Fourier Poisson approaches
free energy
    at phase transition 151
    calculation → free-energy calculation
    change → free-energy change
    definition 147
    relevance 152
free-energy calculation
    Born charging free energy 46
    coupling parameter 103
    coupling scheme 103
    dummy atom 103
    enveloping distribution sampling → enveloping distribution sampling
    fast growth → fast growth
    lambda-dynamics → lambda-dynamics
    methodology 102
    potential-energy function 103
    replica exchange → replica-exchange
    single-ion solvation free energy from AT 102, 107
    single-ion solvation free energy from CPMD 537
    single-ion solvation free energy from QM/MM 536
    slow growth → slow growth
    soft-core → soft-core coupling
    thermodynamic cycles 103
    thermodynamic integration → thermodynamic integration
free-energy change
    alchemical in AT 102
    alchemical in CPMD 537
    alchemical in QM/MM 535
    conformational 102
    semi-adiabatic 193
    thermodynamic 102
frontal
    definition 245
    reference interface characteristics 245
fugacity 178

Galvani potential
    difference (measurement) 292
    external in liquid 117, 279
    internal in liquid 117, 279
    internal vs. external 274, 275, 288, 549
    introduction 234
    vs. other key quantities 320, 321
Galvanic cell
    electromotive force → electromotive force
    example 295
    experiments 231, 252, 293
    introduction 16, 292
    zero-current condition 292
galvanometer 290
gas-phase radius → ionic radius
generalized force shifting function 79
generalized reaction field 79
geometric-mean combination rule → combination rules
Gibbs adsorption equation 22
Gibbs equation
    finite process 154
    formation parameters 189
    heat-up parameters 187
    interpretation 155
    introduction 151
    partial molar variables in standard variant 170
    reaction parameters 180
    solute standard-state variants 173
Gibbs phase rule 145
Gibbs phase rule 145
Gibbs-Duhem equation 149
Gibbs-Helmholtz equation 150, 181
Gibbs' fundamental equation
    introduction 148
    spontaneity condition 148
Goldschmidt radii 346
Goldschmidt-Ahrens radii 346
Gourary-Adrian radii 346
Gouy-Chapman model 228

half-cell
    equilibrium condition 294
    introduction 16, 293
Hamiltonian → force field
hard-sphere radius → ionic radius
heat capacity
    at phase transition 151
    definition 147
    experimental determination 212
    integration → temperature-scaled heat capacity integration
    isobaric 147
    isochoric 148
    relevance 156
    using spectroscopy-based statistical mechanics 192, 212
heat-up reaction
    enthalpy 187
    entropy 187
    free energy 187
    introduction 187
    parameters 194
Helmholtz model for interfacial potential 22
Hertz-Knudsen-Langmuir equation 365
Hess law
    for formation parameters 188
    for thermodynamic cycles 200
    introduction 182
    relevance 211
Hofmeister series
    alkali-halides 483
    and dissolved salt formation 356, 357
    experimental observations 484
    history 482
    introduction 482
Huggins-Mayer potential 335
hydration
    solvation → solvation
    water → water
hydrogen bonding
    anion hydration 52
hypothetical solvation process
    hypothetical nature 20
    introduction 18
    physical 18, 39
    standard-state corrections 202
    unphysical 19, 39

ideal behavior 160
ideal gas
    behavior → ideal-gas behavior/ideal gas
    molar properties 193
ideal-gas behavior
    ideal gas 160
ideal-mixture behavior
    definition 161
    gas mixtures 161
    solutions 162
ideal-molal-solution behavior
    definition 163
ideal-solution behavior
    definition 162
IHSP → characteristic situations/isolated phase with homogeneous surface polarization
in-crystal radius → ionic radius
in-solution radius → ionic radius
inner potential → Galvani potential
insulant
    introduction 225
    non-perfect 226, 227
    perfect 226
integral-equation methods 496
interface effects
    dielectric response 225
    electrified interface → electrified interface
    phase interfaces 214
    solvation 2
internal energy
    definition 146
intrinsic absolute electrode potential
    and formation parameters 273
    and solvation parameters 268, 271
    definition 267
    experimental estimate 407
    hydrogen electrode vs. solvation parameters 273
    physical interpretation 272
    recommended data 471
intrinsic solvation free energy
    process 19
intrinsic solvation parameters
    Born model 47
    determination 442, 452
    from theory 40, 117
    intrinsic solvation free energy 21
    introduction 19, 35, 318
    recommended data 470
    relevance 36
    standard-state contribution 24
    vs. electrode potentials 271, 272
    vs. other key quantities 320, 321, 424
inverse Debye screening length → Debye-Hückel
ion compression 49, 332, 489
ion convention → cold-electron convention
ion-formation-solvation-reformation cycle
    definition 201
    equation 201
    relevance 201
    salt solvation 378
ion-solvent clusters
    cluster methods → cluster methods
    in quasi-chemical theory 532
    introduction 2
ion-solvent interaction parameters
    ambiguity in parameter choice 130
    combination rules → combination rules
    isotropic quadrupole 276
    Lennard-Jones 81, 82
ion
    aggregation → electroneutrality
    alkali 2
    definition 1
    gas-phase ions → electroneutrality
    halide 2
    in nature 1
    ion-solvent clusters → ion-solvent clusters
    ionic crystals 2
    ionic liquids 2
    ionic melts 2
ionic radius
    adjustment in Born model 53, 493
    alkali-halide → alkali and halide
    ambiguity in Born model 53, 493
    ambiguity 332, 333
    Born model 45
    compression → ion compression
    determination 334
    gas-phase 332, 338
    hard-sphere 333
    in-crystal 332, 334
    in-solution 332, 336
    introduction 332
    other ions 345
    soft-sphere 333
    temperature dependence 493
    thermochemical 335
ionic strength 179
ionization potential
    introduction 193, 197
    measurement 369
    vs. ionization parameters 197, 369, 370
ionization
    parameters 193, 196
    potential → ionization potential
    semi-adiabatic 193
ionizing probe method 303
IQ → isotropic quadrupole
irreversible
    process 146
isobaric expansion coefficient → isobaric expansivity
isobaric expansivity
    vs. volume-expansivity 147, 148
isothermal compressibility
    vs. volume-compressibility 147, 148
isothermal temperature derivative of redox potentials
    definition 300
    experimental data 346
    relevance 300
ISR cycle → ion-formation-solvation-reformation cycle

Kapustinskii equation 335, 375
Kelvin probe method 302
Kenrick cell
    dropping mercury electrode 305
    example 304
    history 309
    introduction 304
Kihara function 63
Kirchhoff equation 150, 182
kosmotropic
    ambiguity 483
    introduction 482

lambda-dynamics 105
lateral
    definition 245
    reference interface characteristics 245
Latimer method 493
lattice energy
    and reticulation enthalpy 376
    Born-Landé model → Born-Landé
    Born-Mayer model 375
    hard-sphere model 373
    introduction 373, 377
    Kapustinskii equation → Kapustinskii equation
    Madelung summation → Madelung summation
lattice formation → reticulation
lattice types (alkali-halides) 328, 329, 330
lattice-sum
    adjusted boundary conditions 74
    background charge 72, 73
    computational cost 75
    Coulombic limit 72
    excluded-sites term 73
    finite-size effects 75
    function 72
    implementation 75
    introduction 72
    self-term 73
    surface effects 75
    surface term 74
    tinfoil boundary conditions 74
    vacuum boundary conditions 74
Lennard-Jones
    12-6 function 63
    9-6 function 63
    collision diameter 64
    combination rules → combination rules
    cutoff 71, 72
    dispersion term 64, 86
    ion-ion parameters 81, 102
    ion-solvent parameters → ion-solvent interaction parameters
    minimum 64
    physical justification 86
    radius 64
    solvent-solvent parameters 81
    tail correction 80
linear-response approximation
    cavity potential 109
    dielectric saturation 51, 491
    introduction 46
Lippmann's equation 308
liquid-junction potential 298
local interface properties
    homogeneous 218
    interface curvature 217
    introduction 217
    local physical interface characteristics 217
    surface characteristics 217
London
    dispersion 50, 63, 64
    equation 50, 64
    induced dipoles 50
Lorentz-Berthelot combination rule → combination rules
LS → lattice-sum

M-averaging → potential in liquids
M-integration → air-liquid interfacial potential from AT
M-summation → potential at cavity
M-truncation → cutoff truncation
Madelung summation 373
Maggs method 75
many-body terms 63
Maxwell's equations
    applicability 55
    implicit extra-thermodynamic assumption 550
    introduction 45
MC → Monte Carlo sampling
MD → molecular dynamics simulation
mean-spherical approximation 496, 497
melting
    alkali-halide salts 328, 330
    introduction 186
methodology dependence
    charging free energy calculation 110, 111
metric-tensor effects 68, 104
MG → multigrid approaches
microscopic surface tension coefficient
    estimates 54
    introduction 47
    vs. macroscopic coefficient 54
Mie potential 65
minimum-image 71
modified cutoff truncation
    damping function → damping/function in modified cutoff truncation
    definition 78
    excluded-sites term 79
    self term 79
    shifting function → shifting function
    surface term 79
    switching function → switching function
molality
    definition 158
    reference molality 4, 164
molar entropy → absolute molar entropy
mole fraction
    definition 158
molecular center 71
molecular dynamics simulation
    introduction 42
molecular model
    boundary conditions 42
    choices 40
    configuration generation 41
    for ionic solvation 42
    interaction function 41
    resolution 41
molecular-beam spectroscopy 331
Monte Carlo sampling
    introduction 42, 67
Morse function 63
MSA → mean-spherical approximation
MT → modified cutoff truncation
multigrid methods 75

nanocalorimetry 401
Nernst equation
    electrochemical equilibrium 185, 296
    equation 185
    relevance 213
Nernstian equilibrium → non-polarizable interface/Nernstian equilibrium
Newtonian equations of motion 66
non-Faradaical equilibrium → polarizable interface/electrostatic equilibrium
non-periodic boundary conditions
    fixed → fixed boundary conditions
    introduction 68
non-polarizable interface
    at equilibrium → characteristic situations/non-polarizable interface at equilibrium
    definition 251
    introduction 16, 236
    Nernstian equilibrium 221
    redox reaction 270
NPBC → non-periodic boundary conditions
NPIE → characteristic situations/non-polarizable interface at equilibrium

ODL → orientational disorder limit
Onsager model 48, 78
orientational disorder limit
    air-liquid interfacial potential 125
    introduction 115, 119
outer potential → Volta potential
oxidant 300

P vs. M convention
    air-liquid interfacial potential 124, 133
    correction terms in AT 507
    debate 115, 126
    intrinsic solvation free energies 114
    potential at uncharged cavity 113
    real solvation free energies 125
    vs. quadrupole moment trace 125, 275
P-averaging → potential in liquids
P-integration → air-liquid interfacial potential from AT
P-summation → potential at cavity
P-truncation → cutoff truncation
P3M → particle-particle particle-mesh
pair → salt
partial molar variables
    additivity 159, 169
    compressibility (ambiguous) 157, 158
    definition 157
    derivatives 159
    expansivity (ambiguous) 157, 158
    introduction 156
    real vs. intrinsic variables 159, 169
partial pressure 161
particle-mesh ewald 75
particle-particle particle-mesh 75
partition function
    intramolecular 191
Pauli repulsion
    introduction 63
    Lennard-Jones potential 64, 65
Pauling radii 346
Pauling-Ahrens radii 346
PBC → periodic boundary conditions
periodic boundary conditions
    definition 71
    introduction 70
permittivity → dielectric permittivity
phase interface
    definition 216
    dielectric response 225
    interfacial region 216
    introduction 214
    properties → local interface properties
phase transition
    introduction 185
    parameters 186
    reaction 151, 185
phase
    bulk 218
    definition 215
    Gibbs phase rule 145
    phase interface → phase interface
    phase transition → phase transition
    standard-state specification 168
    surface region 218
    system of phases → system of phases
photo-electron spectroscopy 369
PICE → characteristic situations/polarizable interface after charge equilibration
PIZC → characteristic situations/polarizable interface at zero charge
plagues in ionic thermodynamics 552
plasma state 14
plate capacitor 12
PME → particle-mesh ewald
point-to-point solvation parameters
    introduction 24, 202, 477
    relevance 477
point-to-point solvation process
    and standard-state variants 31
    derivative parameters 28, 203
    formation parameters in solution 29
    partial molar variables 29
Poisson's equation 45, 46
polarizability
    charge on spring 528
    computational cost in AT 528
    explicit representation 528
    fluctuating charges 528
    force field → polarizable force field
    force field for alkali-halide ions 102
    inducible dipoles 528
    London equation 64
    mean-field representation 82, 134
    neglect in CE 49, 490
    relevance in AT simulation 529
    specific ion-solvent interactions 52
    volume 64
polarizable force field
    alkali-halide Lennard-Jones parameters 102
polarizable interface
    definition 253
    electrocapillary experiments 307
    electrostatic equilibrium 221
    introduction 236
    thermodynamic studies 308
polarization catastrophe 528
polyatomic ions
    in CE calculations 48
POT → characteristic situations/potentiostat
potential at cavity
    intrinsic 113, 114
    introduction 109, 110
    M-summation 113, 129
    numerical example 114
    P-summation 113, 129
    recalculation of potential at cavity 111, 113
potential difference
    at liquid junction → liquid-junction potential
    compensating potential difference → compensating potential difference
    measurement → electrochemistry/potential difference
    measurement 292
potential energy
    discontinuities in AT 68
    function 65
    in AT simulations → force field
potential in liquids
    external 117
    implications for extra-thermodynamic assumptions 549, 550
    internal 117
    introduction 117
    M-averaging 117
    Maxwell's equations 550
    notation 118
    numerical example 119
    P-averaging 117
potential of zero charge
    and air-liquid interfacial potential 432
    and maximal interfacial tension 309
    definition 307
    relevance 308
potentiometer
    definition 217, 290
    introduction 231, 255, 290
potentiostat
    definition 217, 290
    introduction 231, 255, 290
preferential adsorption → air-liquid interface/preferential adsorption
pressure
    fugacity → fugacity
    partial pressure → partial pressure
    reference pressure 4, 164
    thermodynamic variable 145
proton
    and surface potential → air-liquid interfacial potential
    Boltzmann vs. Fermi-Dirac 194
    complex solvation 289
    formation parameters 196
    hydration free energy (popular values) 460
    intrinsic partial molar variable (table) 461, 465
    intrinsic partial molar variables (recommended) 471
    intrinsic solvation parameters (recommended) 471
    intrinsic solvation parameters (table) 461, 462
    intrinsic solvation parameters 440
    real solvation parameters (recommended) 411, 471
    real solvation parameters (table) 409, 410
    real solvation parameters 407
    recommended data 470
protonation
    anion hydration 52
    constant by QM 540
    problem in electrochemistry 300
pseudo-potentials 135
pzc → potential of zero charge

QM → quantum-mechanical computations
QM/MM
    deprotonation constants 542
    free-energy techniques 535
    hydration free energies 536
    introduction 135, 534
    redox potentials 542
    structure and dynamics of ion solvation 535
quadrupole-moment trace
    and exclusion potential 113, 284
    irrelevant in AT solvent models 287
    P vs. M-schemes 125, 275
quantum-mechanical calculations
    air-liquid interfacial potential → air-liquid interfacial potential from QM
    approximate interactions 135, 137
    Car-Parrinello methods → CPMD
    computational cost 135
    deprotonation constants 540, 542
    extra-thermodynamic assumption for electric potential 549
    finite sampling 136, 138
    hybrid methods → QM/MM
    hydration free energies 536, 537
    introduction 44, 134
    limitations in level of theory 136
    limitations in system size 136, 137
    quasi-chemical theory → quasi-chemical theory
    redox potentials 540, 541, 542
    solvation free energies → solvation free energies from QM
quasi-chemical theory
    cluster cycle 532
    introduced 532
    monomer cycle 532
Quincke-Helmholtz model 228

radius
    cutoff → cutoff truncation
    ionic → ionic radius
reaction field
    potential in fixed boundary conditions 70
    truncation scheme → Barker-Watts reaction field
reaction
    advance parameter 184
    formation → formation reaction
    heat-up → heat-up reaction
    limiting factors 184
    parameters 180
    phase transition → phase transition
    quotient 183
    rate 153
    real vs. intrinsic parameters 180, 183
    solute standard-state variants 181
    standard reaction parameters 181
real absolute electrode potential
    and formation parameters 273
    and solvation parameters for hydrogen electrode 273
    and solvation parameters 268, 271
    definition 266
    of reference hydrogen electrode 398
    physical interpretation 271
    recommended data 471
    vs. lateral Volta difference 306
real solvation free energy
    process 19
real solvation parameters
    definition of the surface term 19, 21, 29
    introduction 18, 317
    real solvation free energy 21
    recommended data 470
    relevance of the surface term 19, 29
    standard-state correction 24
    vs. electrode potentials 271
    vs. other key quantities 320, 321, 399, 424
    vs. Volta potential difference 270, 306
recommended data
    absolute real potential of hydrogen electrode 404, 406
    air-water interfacial potential 436, 471
    atomization 470
    dissolved salt formation 355
    element properties 470
    gas-phase atom properties 470
    gas-phase ion properties 471
    intrinsic electrode potential 471
    intrinsic solvation parameters 471
    real electrode potential 471
    real proton solvation 411, 471
    real solvation parameters 471
    reticulation 470
    salt partial molar variables 470
    salt solvation 381, 393
    summary 470
redox potential
    computational study 540
    electrochemical series 298
    experimental data 346
    introduction 264, 298
    isothermal temperature derivative → isothermal temperature derivative of redox potentials
    measurement for alkali metals 346
    relevance 300
    standard 299
    thermal temperature derivative → thermal temperature derivative of redox potentials
    vs. conventional parameters 316, 348, 350
redox
    conventional scale 316
    equilibrium constant 296
    Nernst equation 296
    non-polarizable interface 270
    potential → redox potential
    reaction quotient 296
reducer 300
reference electric potential
    electrode potentials → absolute electrode potential
    standard-state definition 167
reference hydrogen electrode
    intrinsic absolute potential 471
    intrinsic electrode potential vs. solvation parameters 273
    introduction 270, 298
    real absolute potential (table) 404, 405, 471
    real absolute potential 398, 406
    real electrode potential vs. solvation parameters 273
    Volta potential difference 306
relative electrode potential → redox potential
relative permittivity → dielectric permittivity
relativistic effects 136
replica-exchange
    free-energy calculation 105
reticulation
    and BFH 377
    and TLC 377
    energy → lattice energy
    enthalpy 376
    experimental data 350
    parameters 196
    recommended experimental data 470
reversible
    conditions 213
    interface crossing 21
    process 146
    real solvation free energy 18, 21
    work of cavitation in scaled-particle theory 54, 496
    work of cavitation in surface tension model 47
    work of charging in AT 61
    work of charging in Born model 46
RF → Barker-Watts reaction field
ROW water model 83
RXC → reaction calorimetry

Sackur-Tetrode equation 191
salt bridge 297
salt dissolution
    parameters 197
    process 10
salt solvation parameters
    introduction 35
salt solvation
    and ISR 378
    optimal partitioning 385
    parameters 35
salt
    crystal 2
    dissolution → salt dissolution
    solvation → salt solvation
saturation
    concentration 10, 361
    dielectric → dielectric saturation
    solubility product → solubility product
SBS → spectroscopy-based statistical mechanics
SC → straight cutoff truncation
scaled-particle theory
    cavitation 54, 496
second law
    definition 146
second-law method 214, 365
self-energy
    AT simulation → self-term
    unphysical solvation process 39
self-term
    fixed boundary conditions 70
    introduction 66
    lattice-sum constant for cubic box 73
    lattice-sum 73
    Lennard-Jones 72
    modified cutoff truncation 79
    reaction-field scheme 78
    straight cutoff truncation 76
semi-adiabatic
    free-energy change 193
    work function 395
semi-atomistic approaches 496
semi-empirical methods 136
semi-standard solvation parameters → point-to-point solvation parameters
Shannon-Prewitt radii 346
shifting function
    charge-neutralized Ewald shifting → Wolf damping
    CHARMM shifting → CHARMM shifting function
    generalized force shifting → generalized force shifting
    generalized reaction field shifting → generalized reaction field
    introduction 78
silver-chloride electrode 299
single-ion solvation parameters
    conventional values → conventional solvation parameters
    interconnection 310, 321
    introduction 18
    theoretical determination 487
Slater-Kirkwood
    equation 50, 64
slow growth 105
smooth particle-mesh ewald 75
soft-core coupling 108
soft-sphere radius → ionic radius
solubility product 361
solvation free energy from AT
    methodology 61
    problems 126
solvation free energy from QM
    introduction 138
solvation process
    interface crossing 39
    physical process → hypothetical solvation process/physical
    point-to-point → point-to-point solvation parameters
    unphysical process → hypothetical solvation process/unphysical
solvation structure
    chaotropic → chaotropic
    CPMD studies → CPMD/structure and dynamics of ion solvation
    introduction 2
    kosmotropic → kosmotropic
    QM/MM/ studies → QM/MM/ structure and dynamics of ion solvation
    structure breaker 482
    structure maker 482
solvation thermodynamics
    alkali and halide 325
    derivative properties 2
    experimental problems 8
    free energy from AT → solvation free energy from AT
    free energy problem 2
    intrinsic → intrinsic solvation parameters
    non-aqueous solvents 325
    other ions 325
    real → real solvation parameters
    salt → salt solvation parameters
    single-ion → single-ion solvation parameters
    standard-state corrections 202
    theoretical problems 39, 45, 126
solvation
    asymmetric solvation effects → asymmetric solvation
    CPMD studies → CPMD/structure and dynamics of ion solvation
    dynamics 2
    finite-concentration effects 2
    important reactions 196
    process → solvation process
    QM/MM/ studies → QM/MM/ structure and dynamics of ion solvation
    salt → salt solvation
    saturation → saturation
    structure → solvation structure
    thermodynamics → solvation thermodynamics
solvent models
    CC → CC water model
    CFF → CFF water model
    flexible 63
    parameterization 82
    rigid 63
    ROW → ROW water model
    SPC → SPC water model
    SPC/E → SPC/E water model
    ST2 → ST2 water model
    TIP3P → TIP3P water model
    TIP4P → TIP4P water model
    TIP4P/EW → TIP4P/EW water model
    TIP5P → TIP5P water model
    TIP5P/EW → TIP5P/EW water model
    TIPS → TIPS water model
    TIPS2 → TIPS2 water model
    TIPSmod → TIPSmod water model
    water 81
SPC water model 83
SPC/E water model 83
specific ion-solvent interactions
    asymmetric solvation effects → asymmetric solvation effects
    characterization 52
    ion polarization 52
    neglect in Born model 52, 492
spectroscopy-based statistical mechanics
    atomization 191
    enthalpies 192
    entropies 212
    heat capacities 190, 192, 212
    ideal gas 193
    introduction 17, 190
    ionization 191
    spectroscopy 190
    work function 191, 193
spectroscopy
    for spectroscopy-based statistical mechanics 190
    ionization parameters 193
    work function 194
SPME → smooth particle-mesh ewald
spontaneous
    process 146, 154
ST2 water model 83
standard state
    alternative conventions 205
    ambiguity 8, 164
    convention in this book 163, 170, 171
    correction terms (table) 210
    corrections to solvation process 202
    dissolved 164
    electron 165, 167
    element 164
    extrapolation 166
    free-energy correction term 47, 107
    gas-phase 164
    liquid 164
    phase specification 168
    real 168
    recommendation 170
    reference electric potential 167
    reference temperature 168, 169
    solid 164
    solute standard-state 171
    solvent 164
    virtual 168
standard variant
    activity 179
    and dissolved salt formation 356
    and salt dissolution 362
    and salt solvation 381
    conversion to density-corrected variant 173
    definition 172
    derivatives (thermodynamic operator) 169
    experimental approaches 175, 176
    experimental vs. theoretical data 174
    formation parameters 189
    introduction 167
    reaction parameters 181
    relevance 176
    standard-state corrections 204
standard
    conventional scale → conventional solvation parameters/standard conventional scale
    state → standard state
    variant → standard variant
state function 146
state variables 146
Stern model 228
stoechiometric equation 180
Stokes law 336
Stokes-Einstein-Sutherland equation 336
straight cutoff truncation
    computational cost 76
    effective interaction function 75
    excluded-sites term 76
    introduction 75, 76
    M-truncation 75
    P-truncation 75
    self term 76
    surface effects 76
    surface term 76
    truncation function 75
sublimation
    alkali metals 365
    introduction 186
surface alteration
    definition 218
    electron spillout → electron spillout
    liquids and gases 219
    local multipole expansion 220
    solids 219
surface effects
    cutoff truncation 76
    electrostatics 214
    fixed boundary conditions 71
    in AT simulations 69
    lattice summation 75
    real vs. intrinsic parameters 214
    solvation process 39
surface polarization
    and air-liquid interfacial potential 22
    definition 21
    electrostatic interface characteristics → electrostatic interface characteristics/surface polarization
    introduction 18
surface potential
    external 279
    frontal difference 247
    frontal 246
    internal vs. external 274, 275, 288, 549
    internal 279
    introduction 238, 239
    lateral 246
    liquids → air-liquid interfacial potential
    perturbation through contact 308
    vs. other key quantities 320, 321, 424
surface tension
    ambiguity in Born model 54, 493
    combination with Born model 47
    macroscopic coefficient 47, 54
    microscopic coefficient → microscopic surface tension coefficient
    model for cavitation 47
surface term in AT
    fixed boundary conditions 70
    introduction 66
    lattice-sum 73
    Lennard-Jones 72
    modified cutoff truncation 79
    reaction-field scheme 78
    straight cutoff truncation 76
surface term
    in AT simulations → surface term in AT
    real solvation parameters → real solvation parameters
switching function
    CHARMM switching → CHARMM switching function
    introduction 78
system of phases
    at equilibrium 215
    definition 215
    interfacial region 216

tail correction → Lennard-Jones/tail correction
TATB → tetraphenylarsonium-tetraphenylborate assumption
TCI → temperature-scaled heat capacity integration
temperature-scaled heat capacity integration
    absolute molar entropies 190
    calorimetry 190
    definition 190
    introduction 14, 147, 190
temperature
    reference temperature 4, 164, 169
    thermodynamic variable 145
tetraphenylarsonium-tetraphenylborate assumption 443
thermal temperature derivative of redox potentials
    definition 300
    experimental data 346
    relevance 300
thermocell 453
thermochemical radius → ionic radius
thermodynamic cycles
    closure 200
    free-energy calculation 103
    relevance for ionic solvation 199, 211
thermodynamic derivative
    for finite processes 152
    formation parameters 189
    free-energy derivatives 150
    notation 146
    operator 151
    reaction parameters 181
    standard partial molar variables 171
    standard-state corrections 203
    vs. electrode potential derivatives 274
thermodynamic equilibrium 145
thermodynamic integration
    cumulant expansion 105
    ensemble average 104
    introduction 104
    quadrature scheme 104
thermodynamic variables
    enthalpy 145
    extensive variables 145
    extent variables 146
    free energy 145
    heat capacity 145
    intensive variables 145
    internal energy 145
    introduction 145
    partial molar → partial molar variables
    pressure 145
    state variables 146
    temperature 145
    volume-compressibility 145
    volume-expansivity 145
thermodynamics 144
thermostat
    molecular dynamics 67
third law
    definition 146
    third-law cycle → third-law cycle
    third-law entropy 147
    use in temperature-scaled heat capacity integration → temperature-scaled heat capacity integration
third-law cycle
    definition 202
    introduction 14
    reticulation 377
third-law method 214, 365
Thole damping 528
threshold spectroscopy 369
TI → thermodynamic integration
TIP3P water model 83
TIP4P water model 83
TIP4P/EW water model 83
TIP5P water model 83
TIP5P/EW water model 83
TIPS water model 83
TIPS2 water model 83
TIPSmod water model 83
TLC → third-law cycle
Tolman equation 494
transfer properties 325
truncation → cutoff truncation

ultrasonic wave propagation
    introduction 355
    ultrasonic vibration potentials 456
uncoupled
    process 152
    reactions in uncoupled systems 184
    system at equilibrium 213

van de Graaff generator 231
van der Waals
    functional forms in AT 63
    in potential-energy function for AT 63
vapor pressure of metals
    Hertz-Knudsen-Langmuir equation → Hertz-Knudsen-Langmuir equation
    introduction 365
vaporization 186
variance 145
vibrating condenser → Kelvin probe method
virtual sites 63
Volta potential
    and reference hydrogen electrode 306
    difference 231
    frontal difference 247
    frontal 246
    introduction 16, 238, 239
    lateral 246
    vs. other key quantities 320, 321
    vs. real absolute electrode potential 306
    vs. real solvation parameters 270, 306
Voltaic cell
    compensating potential difference → compensating potential difference
    dropping mercury electrode → Kenrick cell/dropping mercury electrode
    equilibrium constraints 292
    example 301
    experiments 231, 254, 301
    introduction 16, 292
    ionizing probe → ionizing probe method
    Kelvin → Kelvin probe method
    Kenrick → Kenrick cell
    relevance 301, 306
    zero-current condition 292
volume-compressibility
    at phase transition 151
    definition 147
    experimental determination 212
    extensive quantity 148
    ideal gas 193
    relevance 156
    vs. isothermal compressibility 147, 148
volume-expansivity
    at phase transition 151
    definition 147
    experimental determination 212
    extensive quantity 148
    ideal gas 193
    relevance 156
    vs. isobaric expansivity 147, 148
volume
    Born model 58, 59
    definition 146
    experimental determination 212
    ideal gas 193
    relevance 156

Waldman-Hagler combination rule → combination rules
Wannier function analysis 540
warm-electron convention
    definition 209
    electrode potentials 268
    electron and proton 194
    electron convention 194
    introduction 167
    standard state convention 209
    work functions 261
water
    as conductor 228
    autoprotolysis 437
    models → solvent models
    permittivity 12
    properties (table) 5
Wolf damping 79
work function
    and sample shape 395
    and SBS 193
    Boltzmann vs. Fermi-Dirac statistics 397
    cold- vs. warm-electron convention 261, 397
    contact work function 401
    determination 395
    experimental data 395, 396, 470
    external vs. internal convention 288
    introduction 193, 261
    mono- vs. polycrystalline surfaces 263, 395, 397
    properties 263
    semi-adiabatic 193, 395
    spectroscopic 194, 261, 395
    wet work function 400

x-ray view
    electron diffraction 288
    electron holography 288
    electron work functions 288
    intranuclear contribution 539
    introduction 286
    QM estimates for air-liquid interfacial potential 288
    QM estimates for exclusion potential 288
    x-ray crystallography 288