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Pepinsky R. (ed.), Robertson J.M. (ed.), Speakman J.C. (ed.) — Computing methods and the phase problem in X-ray crystal analysis
Pepinsky R. (ed.), Robertson J.M. (ed.), Speakman J.C. (ed.) — Computing methods and the phase problem in X-ray crystal analysis

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Название: Computing methods and the phase problem in X-ray crystal analysis

Авторы: Pepinsky R. (ed.), Robertson J.M. (ed.), Speakman J.C. (ed.)

Аннотация:

Report of a conference held at Glasgow
August, 1960


Язык: en

Рубрика: Физика/

Статус предметного указателя: Готов указатель с номерами страниц

ed2k: ed2k stats

Год издания: 1961

Количество страниц: 326

Добавлена в каталог: 23.08.2009

Операции: Положить на полку | Скопировать ссылку для форума | Скопировать ID
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Предметный указатель
"Best" electron-density map      249
"Fly's eye,"      18
"Fudge factor,"      44 83 100 176
"Look-up,"      132
"X-ray microscope,"      16
${P}_{s},$ deconvolution of      280
${P}_{s},$ function      278 318
${P}_{s},$ symmetry of      279
${\beta}_{an}$ synthesis      283
Abrahams, S.C.      300
Absent reflexions (accidental), allowance for      46
Absolute configuration      273 296
Absolute configuration, (EDSAC)      104
Absolute configuration, (MERCURY)      301
Absolute configuration, offerroelectrics      284
Absorption corrections      19 29 30 80 113
Agreement analysis      123
Agreement index, as criterion of trial structures      271
Ahmed, F.R.      300
Analogue computers      13
Anisotropic temperature factors      97
Anisotropic vibrations      37 38 39 120 123 192
Anomalous dispersion      159 264 318
Anomalous dispersion, corrections      82
Anomalous dispersion, from two independent atoms      291
Anomalous dispersion, method      273—299
Atlas      see “MUSE”
Atomic form-factors      91
Atomic scattering factors      116
AUTOCODE      109 195 200 304
AUTOCODE, (ATLAS)      200
Automatic data collection      301
Availability of computers      154 300
Beevers — Lipson strips      15
Bendix computers      155 300
Bertaut, E.F.      307 312 313 314
Blow, D.M.      316 318
Bond angles      6 19 30 69 85 119 123 142 300 302
Bond lengths      5 6 30 69 85 U9 123 142 302
Brown, C.J.      311
Bull Gamma computer      9—11
Carlisle, C.H.      315
Cellobiose      127 302 306
Checking of computations      93
Cobalt aspartate      282
Cobalt complex ion, absolute configuration of      288
Cochran, W.      312 311 314
Contour output, in Fourier syntheses      76
Control Data Corporaition conrputers      155
Convergence of refinement      38
Convergence of refinement, condition for      267
Convolution      18 275
Coordinate generatioit      34
Correction of bond lengths for thermal vibrations      143
Cowley J.M.      310
Cruicsshank D.W.J.      10
Crystal energiesv      150
CumuiatiLs      204
Cumulant generating functions      203 206
Data processing      302
Data processing, (IBM709)      193
Delausay reductin      75
Deuce      87—101
DEUCE, af.Glasgow      301
Diagonal approximation in !e>isr squares      44
Dickerson, R.E.      307 317
Difference function      282 304
Difference Patterson function      253
Difference syntheses      97
Difference syntheses, (EDSAC)      104
Differential synthesis      34 37 104
Differential synthesis, (SWAC)      188
Differential synthesis, compared with least-squares refinement      39
Diffraction errors      303
DimeUioxybenzophejionc      216 314
Dipole-dipole energies      6 307
Direct methods, of phase determination      7 165 214—217
Direct methods, of sign determination      218 220—226
Disordered structures      306 315
Display of electron-density maps      103
Dornberger — Schiff, K.      303 307 315
Dunitz, J.D.      306 308
EDSAC II      102—106 218
Efficiency of least-squares refinement      310
Equality relations amongst reflexions with anomalous dispersion      293
Errors in structural parameters      141
Exponential functions, computation of      55
FAP      191
Feil, D.      306
Ferranti      see “MERCURY” “PEGASUS”
Ferranti Mark 1      33—39
Ferroelectricity and absolute configuration      284
FERUT      34
Fluorescence accompanying anomalous dispersion      291
For structure factors      18
form factors      116
FORTRAN      191 220 304
Fourier summations, by phase-shifts      305
Fourier summations, by recurrence formula      304
Fourier syntheses      15
Fourier syntheses, (Bull Gamma)      10
Fourier syntheses, (DEUCE)      93
Fourier syntheses, (EDSAC)      104
Fourier syntheses, (IBM 650)      26
Fourier syntheses, (IBM 704)      129
Fourier syntheses, (IBM 709)      192
Fourier syntheses, (Mark I)      34 37
Fourier syntheses, (MERCURY)      113 121
Fourier syntheses, (PEGASUS)      56
Fourier syntheses, (RUFUS)      21
Fourier syntheses, (SWAC)      188
Fourier syntheses, (ZEBRA)      3
Fourier synthesis, automatic scanning of (MUSE)      199
Fourier synthesis, in general plane      301
Fourier transformation      7 18 1—19
Frieders law      274
Full matrix least-squares refinement      49 115 147 171 189
Full matrix refinement, compared with partial matrices      306 309
Gauss — Seidel iteration      99
Generalized projections      284
Glutathione      315
Gradient sharpening      126
Grant, D.F.      314
Groth Institute      158
Haemoglobin      236 260
Hagg — Laurent synthesiser      15
Hauptman, H.      304 313 314
Heavy-atom method      227—235
Hoppe — Pannke synthesiser      15
Hoppe, W.      305 315
Huggins masks      16
Human brain versus computer      308
Hydrogen atoms, location of      119 123
IBM 407      14 18 158
IBM 604      14 18
IBM 650      25—31 300
IBM 704      125—153 155 167 173 220 207
IBM 709      155 190—193
IBM 7090      155
Image, volume of in superposition      259
Image-seeking function      281
Image-seeking methods      125
IMP      109
Indexing, of oscillation photographs      80
Indexing, of reflexions with anomalous dispersion      293
Input      198
Intensities, processing of      76 80
Intensity data, accuracy needed to study anomalous dispersion      279
Intensity of image in superposition function      256
Interatomic distances      5 19 30 69 119 142 300 302
Intermolecular contacts      6 71
Intervals in Fourier syntheses      94
Isomorphous replacement method      236—251 315 316
Isomorphous replacement method, conditions for application      259
Jeffrey, G.A.      300 307 314
Joint probability distribution      202 212
Kartha, G.      315 318 319
Katz, J.L.      300 304
Kerbstein, F.H.      300
Kjennard, O.      301
Ladell, J.      300 303
Laue symmetry, loss of due to anomalous dispersion      295
Least-squares refinement      170—187
Least-squares refinement, (DEUCE)      97
Least-squares refinement, (IBM 650)      27
Least-squares refinement, (IBM 704)      146
Least-squares refinement, (IBM 709)      192
Least-squares refinement, (MERCURY)      115 121 311
Least-squares refinement, (MUSE)      199
Least-squares refinement, (PEGASUS)      41 75 81 112 311
Least-squares refinement, (SWAC)      189
Least-squares refinement, (ZEBRA)      4
Least-squares refinement, acceleration devices in      176
Levy, H.A.      305 306
Lipscomb, W.N.      302 303 310 314
Location of heavy atoms for phase-angle determination      238
Lorentz-polarisation factor      9 19 29 80
Low-temperature data      303
Madelung sums      6 150 307
Matrix inversion      148
Matrix multiplication      10
Mean molecular plane      30 120 302
Mercury      107—124 182 194
MIFR 1      128 129—139 304
Milis, O.S.      304 311
Milledge, H.J.      303 306 308 310 313 318 319
Minimum function      128 192 302
Minimum function, application to proteins      252—265
Minimum function, for anomalous dispersion data      264
Molecular geometry      5 6 69 76 85 123 140 142 302
Molecular geometry, (IBM 650)      30
Molecular geometry, (MERCURY)      119
Molecular plane      30 120 302
Molecular plane, electron density in      37
Molecular vibration analysis      73 120 123 192
Moment generating functions      203 313
Moments      204
Monte Carlo method      161 266—272
Multiprogramming      197
MUSE      194—201
Myoglobin      236
Neutron diffraction with anomalous dispersion      295
Niggli, A.      308
Normal code      1
Normalized structure factors      203
Obsolescent computers      300
ODFAC      16
Olovsson, I.      308
Optical diffiractometer      18
Optimal shift method      161—169 270 307
Origin-peak, removal of      303
Orthogonal coordinates      5 85
Output      198
Parkinson's Law      19
Partial structure analysis      296
Patterns, recognition of      309
Patterson functions      313
Patterson methods      125
Patterson synthesis, with anomalous dispersion      275
Patterson — Tuneil strips      15
Pauling, P.      301
Peak positions      122
Pegasus      32—86
Pepinsky, R.      303 305 319
Peripheral equipment, for MUSE      198
Phase angle, computation      244
Phase angle, dependence on heavy atom      229
Phase angle, determination      237
Phase angles, uncertainty of and errors in Fourier synthesis      249
Phase problem      161—169 202 214 218 220 227—251 273—299
Phase-shifts in Fourier summations      305
Photoelectric analyzer      18
Photosummator      16
Pig      109
Point groups available for dissymmetric molecules      294
Point — Fourier synthesis      84
Potassium dihydrogen arsenate      285
Powder diagrams      6 120
Probability distributions      216
Processing of intensity data      113 120
Program sharing      196
Proteins      236
Quadratic equation method      289
Rational dependence between atomic coordinates      216
Rational independence of coordinates      314
Reduction, of intensity data      29 113 120
Reduction, of monoclinic and triclinic cells      75
Refinement, (EDSAC)      104
Refinement, by differential synthesis      37
Refinement, of heavy-atom position      242
Refinement, of heavy-atom positions and phase angles alternately      248
Rescue operations      109
Robertson strips      15
Robertson, J.M.      302
Rogers, D.      307
Rollett, J.S.      305 306 309
Rossmann, M.G.      300 303 318
Royal Precision McBee LGP 30      300
RUFUS      15 21—24
S-FAC      355
SAP      129
Sayre's equation      218—219
SCADAC      159
Scaling, of $|{F}_{0}|$      43
Scaling, of minimum function      128
Scaling, of normal equations      98
Scaling, of structure amplitudes      121
SCAT      191
Scattering factors      91 116
SHARE      192
Sharpening of Patterson functions      126 303
Shifts in least-squares refinement      44 83 100 176
Shoemaker, D.P.      300 304 317
Shrivastava, H.N.      303 312 317
Sign-relationships      218 221
Sign-relationships, applied three-dimensionally      314
Signs, elimination of terms with doubtful      84
Sim, G.A.      315
Simk, J.G.      301 302
Simple coo'e      1
Small-ic-iie computers      12—20
Sos      192
Sparks, P.A.      306 310 311
Speakmaw, J.C.      301 302
Special positions, refinement for atoms in      116
Spurme      216 314
standard deviations      192
Standard deviations, from least-squares refinement      47
Standard deviations, in structural parameters      141
Stereoscopic views of crystal structures (IBM 704)      305
storage of information      195
Stroboscopic pulsed method      286
Structure factors      17 28
Structure factors, (DEUCE)      89
Structure factors, (DEUCE), anisotropic      100
Structure factors, (EDSAC)      104
Structure factors, (IBM 709)      192
Structure factors, (Mark I)      34
Structure factors, (Mark I), anisotropic      38
Structure factors, (MERCURY)      122
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