Modern Methods of Crystal Structure Prediction:
Gespeichert in:
| Weitere Verfasser: | |
|---|---|
| Format: | Buch |
| Sprache: | English |
| Veröffentlicht: |
Weinheim
Wiley-VCH
2011
|
| Schlagworte: | |
| Online-Zugang: | Inhaltstext Inhaltsverzeichnis |
| Beschreibung: | XXI., 251 S. zahlr. Ill., graph. Darst. |
| ISBN: | 9783527409396 |
Internformat
MARC
| LEADER | 00000nam a2200000 c 4500 | ||
|---|---|---|---|
| 001 | BV036870603 | ||
| 003 | DE-604 | ||
| 005 | 20110119 | ||
| 007 | t | ||
| 008 | 101216s2011 gw ad|| |||| 00||| eng d | ||
| 015 | |a 10,N20 |2 dnb | ||
| 016 | 7 | |a 1002408253 |2 DE-101 | |
| 020 | |a 9783527409396 |c GB. : ca. EUR 139.00 (freier Pr.) |9 978-3-527-40939-6 | ||
| 024 | 3 | |a 9783527409396 | |
| 028 | 5 | 2 | |a 1140939 000 |
| 035 | |a (OCoLC)731521512 | ||
| 035 | |a (DE-599)BVBBV036870603 | ||
| 040 | |a DE-604 |b ger |e rakddb | ||
| 041 | 0 | |a eng | |
| 044 | |a gw |c XA-DE-BW | ||
| 049 | |a DE-19 |a DE-83 | ||
| 082 | 0 | |a 548.83 |2 22/ger | |
| 084 | |a UQ 5300 |0 (DE-625)146524: |2 rvk | ||
| 084 | |a 540 |2 sdnb | ||
| 245 | 1 | 0 | |a Modern Methods of Crystal Structure Prediction |c ed. by Artem R. Oganov |
| 264 | 1 | |a Weinheim |b Wiley-VCH |c 2011 | |
| 300 | |a XXI., 251 S. |b zahlr. Ill., graph. Darst. | ||
| 336 | |b txt |2 rdacontent | ||
| 337 | |b n |2 rdamedia | ||
| 338 | |b nc |2 rdacarrier | ||
| 650 | 0 | 7 | |a Kristallstrukturanalyse |0 (DE-588)4137204-9 |2 gnd |9 rswk-swf |
| 689 | 0 | 0 | |a Kristallstrukturanalyse |0 (DE-588)4137204-9 |D s |
| 689 | 0 | |5 DE-604 | |
| 700 | 1 | |a Oganov, Artem R. |4 edt | |
| 856 | 4 | 2 | |q text/html |u http://deposit.dnb.de/cgi-bin/dokserv?id=3474340&prov=M&dok_var=1&dok_ext=htm |3 Inhaltstext |
| 856 | 4 | 2 | |m DNB Datenaustausch |q application/pdf |u http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=020786188&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |3 Inhaltsverzeichnis |
| 943 | 1 | |a oai:aleph.bib-bvb.de:BVB01-020786188 | |
Datensatz im Suchindex
| _version_ | 1805095112799158272 |
|---|---|
| adam_text |
IMAGE 1
CONTENTS
LIST OF CONTRIBUTORS IX INTRODUCTION: CRYSTAL STRUCTURE PREDICTION, A
FORMIDABLE PROBLEM XI
1 PERIODIC-CRAPH APPROACHES IN CRYSTAL STRUCTURE PREDICTION 1 VLADISLAV
A. BLATOV AND DAVIDE M. PROSERPIO 1.1 INTRODUCTION 1
1.2 TERMINOLOGY 2
1.3 THE TYPES OF PERIODIC NETS IMPORTANT FOR CRYSTAL STRUCTURE
PREDICTION 5 1.4 THE CONCEPT OF TOPOLOGICAL CRYSTAL STRUCTURE
REPRESENTATION 7 1.5 COMPUTER TOOLS AND DATABASES 10 1.6 CURRENT RESULTS
ON NETS ABUNDANCE 12 1.7 SOME PROPERTIES OF NETS INFLUENCING THE CRYSTAL
STRUCTURE 14 1.7.1 SYMMETRY OF NETS AND EMBEDDINGS 14 1.7.2 RELATIONS
BETWEEN NETS 17
1.7.3 ROLE OF GEOMETRICAL AND COORDINATION PARAMETERS 18 1.8 OUTLOOK 25
REFERENCES 26
2 ENERGY LANDSCAPES AND STRUCTURE PREDICTION USING BASIN-HOPPING 29
DAVIDJ. WALES 2.1 INTRODUCTION 29
2.2 VISUALIZING THE LANDSCAPE 30
2.3 BASIN-HOPPING GLOBAL OPTIMIZATION 36 2.4 ENERGY LANDSCAPES FOR
CRYSTALS AND GLASSES 42 REFERENCES 46
3 RANDOM SEARCH METHODS 55
WILLIAM W. TIPTON AND RICHARD G. HENNIG 3.1 INTRODUCTION 55
3.2 HISTORY AND OVERVIEW 57
3.3 METHODS 58
MODERN METHODS OF CRYSTAL STRUCTURE PREDICTION. EDITEDBY ARTEM R. OGANOV
COPYRIGHT 2011 WILEY-VCH VERLAG GMBH & CO. KGAA, WEINHEIM ISBN:
978-3-527-40939-6
BIBLIOGRAFISCHE INFORMATIONEN HTTP://D-NB.INFO/1002408253
DIGITALISIERT DURCH
IMAGE 2
VI | CONTENTS
3.4 APPLICATIONS AND RESULTS 61
3.5 SUMMARY AND CONCLUSIONS 64
REFERENCES 65
4 PREDICTING SOLID COMPOUNDS USING SIMULATED ANNEALING 67 J. CHRISTIAN
SCHOEN AND MARTIN JANSEN 4.1 INTRODUCTION 67
4.2 LOCALLY ERGODIC REGIONS ON THE ENERGY LANDSCAPE OF CHEMICAL SYSTEMS
68 4.3 SIMULATED ANNEALING AND RELATED STOCHASTIC WALKER-BASED
ALGORITHMS 71 4.3.1 BASIC SIMULATED ANNEALING 71 4.3.2 ADJUSTABLE
FEATURES IN SIMULATED ANNEALING 74 4.3.2.1 CHOICE OF MOVECLASS 74
4.3.2.2 TEMPERATURE SCHEDULE AND ACCEPTANCE CRITERION 76 4.3.2.3
EXTENSIONS AND GENERALIZATIONS OF SIMULATED ANNEALING 77 4.4 EXAMPLES 79
4.4.1 STRUCTURE PREDICTION 80
4.4.1.1 ALKALI METAL HALIDES 80 4.4.1.2 NA 3 N 81
4.4.1.3 MG(BH 4 ) 2 82
4.4.1.4 ELUSIVE ALKALI METAL ORTHOCARBONATES BALANCING M 4 (CO 4 ) AND M
2 O + M 2 (CO 3 ), WITHM = LI, NA, K, RB, CS 83 4.4.1.5 ALKALI METAL
SULFIDES M 2 S (M = LI, NA, K, RB, CS) 83 4.4.1.6 BORON NITRIDE 84
4.4.1.7 STRUCTURE PREDICTION OF SRO AS FUNCTION OF TEMPERATURE AND
PRESSURE 84
4.4.1.8 PHASE DIAGRAMS OF THE QUASI-BINARY MIXED ALKALI HALIDES 86 4.4.2
STRUCTURE PREDICTION EMPLOYING STRUCTURAL RESTRICTIONS 87 4.4.2.1
COMPLEX IONS AS PRIMARY BUILDING UNITS 87 4.4.2.2 MOLECULAR CRYSTALS 88
4.4.2.3 ZEOLITES 91
4.4.2.4 PHASE DIAGRAMS RESTRICTED TO PRESCRIBED SUBLATTICES 92 4.4.3
STRUCTURE DETERMINATION 94 4.4.3.1 STRUCTURE DETERMINATION USING
EXPERIMENTAL CELL INFORMATION 94 4.4.3.2 REVERSE MONTE CARLO METHOD AND
PARETO OPTIMIZATION 94
4.5 EVALUATION AND OUTLOOK 96
4.5.1 STATE-OF-THE-ART 96 4.5.2 FUTURE 97
REFERENCES 98
5 SIMULATION OF STRUCTURAL PHASE TRANSITIONS IN CRYSTALS: THE
METADYNAMICS APPROACH 107 ROMAN MARTOHDK
5.1 INTRODUCTION 107
IMAGE 3
CONTENTS VII
5.2 SIMULATION OF STRUCTURAL TRANSFORMATIONS 108
5.3 THE METADYNAMICS-BASED ALGORITHM 110 5.4 PRACTICAL ASPECTS 113
5.5 EXAMPLES OF APPLICATIONS 115 5.6 CONDUSIONS AND OUTLOOK 125
ACKNOWLEDGMENTS 326 REFERENCES 127
6 CLOBAL OPTIMIZATION WITH THE MINIMA HOPPING METHOD 131 STEFAN
GOEDECKER 6.1 POSING THE PROBLEM 131
6.2 THE MINIMA HOPPING ALGORITHM 134 6.3 APPLICATIONS OF THE MINIMA
HOPPING METHOD 142 6.4 CONCLUSIONS 143
REFERENCES 144
7 CRYSTAL STRUCTURE PREDICTION USING EVOLUTIONARY APPROACH 147 ANDRIY O.
LYAKHOV, ARTEM R. OGANOV, AND MARIO VALLE 7.1 THEORY 148
7.1.1 SEARCH SPACE, POPULATION, AND FITNESS FUNCTION 250 7.1.2
REPRESENTATION 150 7.1.3 LOCAL OPTIMIZATION AND CONSTRAINS 352 7.1.4
INITIALIZATION OF THE FIRST GENERATION 252 7.1.5 VARIATION OPERATORS 255
7.1.6 SURVIVAL OF THE FITTEST AND SELECTION OF PARENTS 257 7.1.7 HALTING
CRITERIA 158
7.1.8 PREMATURE CONVERGENCE AND HOW TO PREVENT IT: FINGERPRINT FUNCTION
259 7.1.9 IMPROVED SELECTION RULES AND HEREDITY OPERATOR 261 7.1.10
EXTENSION TO MOLECULAR CRYSTALS 162 7.1.11 ADAPTATION TO CLUSTERS 2 62
7.1.12 EXTENSION TO VARIABLE COMPOSITIONS: TOWARD SIMULTANEOUS
PREDICTION
OF STOICHIOMETRY AND STRUCTURE 263 7.2 A FEW ILLUSTRATIONS OF THE METHOD
264 7.2.1 ELEMENTS 265
7.2.1.1 BORON: NOVEL PHASE WITH A PARTIALLY IONIC CHARACTER 165 7.2.1.2
SODIUM: A METAL THAT GOES TRANSPARENT UNDER PRESSURE 267 7.2.1.3
SUPERCONDUCTING-OXYGEN 170 7.2.1.4 BRIEFLY ON SOME OF THE (MANY)
INTERESTING CARBON STRUCTURES 272
7.2.2 COMPOUNDS AND MINERALS 272 7.2.2.1 INSULATORS BY METAL ALLOYING?
172 7.2.2.2 MGB 2 : ANALOGY WITH CARBON AND LOSS OF SUPERCONDUCTIVITY
UNDER PRESSURE 272
7.2.2.3 HYDROGEN-RICH HYDRIDES UNDER PRESSURE, AND THEIR
SUPERCONDUCTIVITY 173
IMAGE 4
VIII CONTENTS
7.2.2.4 HIGH-PRESSUREPOLYMORPHSOFCACOJ 275
7.3 CONDUSIONS 176
ACKNOWLEDGMENTS 277 REFERENCES 177
8 PATHWAYS OF STRUCTURAL TRANSFORMATIONS IN RECONSTRUCTIVE PHASE
TRANSITIONS: INSIGHTS FROM TRANSITION PATH SAMPLING MOLECULAR DYNAMICS
282 STEFANO LEONI AND SALAH EDDINE BOULFELFEL 8.1 INTRODUCTION 181
8.1.1 SHAPE OF THE NUCLEI 1 82
8.2 TRANSITION PATH SAMPLING MOLECULAR DYNAMICS 283 8.2.1 FIRST
TRAJECTORY 283
8.2.2 TRAJECTORY SHOOTING AND SHIFTING 284 8.3 THE LESSON OF SODIUM
CHLORIDE 286 8.3.1 SIMULATION STRATEGY 287 8.3.2 TOPOLOGICAL MODELS 287
8.3.3 COMBINING MODELING AND MOLECULAR DYNAMICS SIMULATIONS 190 8.3.4
THE MECHANISM OF THE B1-B2 PHASE TRANSITION 292 8.3.5 CROSSING THE LINE:
NABR 293 8.4 THE FORMATION OF DOMAINS 294
8.5 STRUCTURE OF THE B2-B1 INTERFACES 197
8.5.1 DOMAIN FORMATION IN RBCL 299 8.5.2 LIQUID INTERFACES IN CAF 2 202
8.6 DOMAIN FRAGMENTATION IN CDSE UNDER PRESSURE 204 8.6.1
B4-BL-B4TRANSFORMATION 206 8.6.2 DEFECTS 209
8.6.3 THE LESSON OF CDSE 209
8.7 INTERMEDIATE STRUCTURES DURING PHASE TRANSITIONS 210 8.7.1
INTERMEDIATES ALONG THE PRESSURE-INDUCED TRANSFORMATION OF GAN 222
8.7.2 POLYMORPHISM AND TRANSFORMATIONS OF ZNO: TETRAGONAL OR HEXAGONAL
INTERMEDIATE? 224 8.8 CONCLUSIONS 227
REFERENCES 228
APPENDIX: FIRST BLIND TEST OF INORGANIC CRYSTAL STRUCTURE PREDICTION
METHODS 223
COLOR PLATES 233
INDEX 245 |
| any_adam_object | 1 |
| author2 | Oganov, Artem R. |
| author2_role | edt |
| author2_variant | a r o ar aro |
| author_facet | Oganov, Artem R. |
| building | Verbundindex |
| bvnumber | BV036870603 |
| classification_rvk | UQ 5300 |
| ctrlnum | (OCoLC)731521512 (DE-599)BVBBV036870603 |
| dewey-full | 548.83 |
| dewey-hundreds | 500 - Natural sciences and mathematics |
| dewey-ones | 548 - Crystallography |
| dewey-raw | 548.83 |
| dewey-search | 548.83 |
| dewey-sort | 3548.83 |
| dewey-tens | 540 - Chemistry and allied sciences |
| discipline | Chemie / Pharmazie Physik |
| format | Book |
| fullrecord | <?xml version="1.0" encoding="UTF-8"?><collection xmlns="http://www.loc.gov/MARC21/slim"><record><leader>00000nam a2200000 c 4500</leader><controlfield tag="001">BV036870603</controlfield><controlfield tag="003">DE-604</controlfield><controlfield tag="005">20110119</controlfield><controlfield tag="007">t</controlfield><controlfield tag="008">101216s2011 gw ad|| |||| 00||| eng d</controlfield><datafield tag="015" ind1=" " ind2=" "><subfield code="a">10,N20</subfield><subfield code="2">dnb</subfield></datafield><datafield tag="016" ind1="7" ind2=" "><subfield code="a">1002408253</subfield><subfield code="2">DE-101</subfield></datafield><datafield tag="020" ind1=" " ind2=" "><subfield code="a">9783527409396</subfield><subfield code="c">GB. : ca. EUR 139.00 (freier Pr.)</subfield><subfield code="9">978-3-527-40939-6</subfield></datafield><datafield tag="024" ind1="3" ind2=" "><subfield code="a">9783527409396</subfield></datafield><datafield tag="028" ind1="5" ind2="2"><subfield code="a">1140939 000</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(OCoLC)731521512</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(DE-599)BVBBV036870603</subfield></datafield><datafield tag="040" ind1=" " ind2=" "><subfield code="a">DE-604</subfield><subfield code="b">ger</subfield><subfield code="e">rakddb</subfield></datafield><datafield tag="041" ind1="0" ind2=" "><subfield code="a">eng</subfield></datafield><datafield tag="044" ind1=" " ind2=" "><subfield code="a">gw</subfield><subfield code="c">XA-DE-BW</subfield></datafield><datafield tag="049" ind1=" " ind2=" "><subfield code="a">DE-19</subfield><subfield code="a">DE-83</subfield></datafield><datafield tag="082" ind1="0" ind2=" "><subfield code="a">548.83</subfield><subfield code="2">22/ger</subfield></datafield><datafield tag="084" ind1=" " ind2=" "><subfield code="a">UQ 5300</subfield><subfield code="0">(DE-625)146524:</subfield><subfield code="2">rvk</subfield></datafield><datafield tag="084" ind1=" " ind2=" "><subfield code="a">540</subfield><subfield code="2">sdnb</subfield></datafield><datafield tag="245" ind1="1" ind2="0"><subfield code="a">Modern Methods of Crystal Structure Prediction</subfield><subfield code="c">ed. by Artem R. Oganov</subfield></datafield><datafield tag="264" ind1=" " ind2="1"><subfield code="a">Weinheim</subfield><subfield code="b">Wiley-VCH</subfield><subfield code="c">2011</subfield></datafield><datafield tag="300" ind1=" " ind2=" "><subfield code="a">XXI., 251 S.</subfield><subfield code="b">zahlr. Ill., graph. Darst.</subfield></datafield><datafield tag="336" ind1=" " ind2=" "><subfield code="b">txt</subfield><subfield code="2">rdacontent</subfield></datafield><datafield tag="337" ind1=" " ind2=" "><subfield code="b">n</subfield><subfield code="2">rdamedia</subfield></datafield><datafield tag="338" ind1=" " ind2=" "><subfield code="b">nc</subfield><subfield code="2">rdacarrier</subfield></datafield><datafield tag="650" ind1="0" ind2="7"><subfield code="a">Kristallstrukturanalyse</subfield><subfield code="0">(DE-588)4137204-9</subfield><subfield code="2">gnd</subfield><subfield code="9">rswk-swf</subfield></datafield><datafield tag="689" ind1="0" ind2="0"><subfield code="a">Kristallstrukturanalyse</subfield><subfield code="0">(DE-588)4137204-9</subfield><subfield code="D">s</subfield></datafield><datafield tag="689" ind1="0" ind2=" "><subfield code="5">DE-604</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Oganov, Artem R.</subfield><subfield code="4">edt</subfield></datafield><datafield tag="856" ind1="4" ind2="2"><subfield code="q">text/html</subfield><subfield code="u">http://deposit.dnb.de/cgi-bin/dokserv?id=3474340&prov=M&dok_var=1&dok_ext=htm</subfield><subfield code="3">Inhaltstext</subfield></datafield><datafield tag="856" ind1="4" ind2="2"><subfield code="m">DNB Datenaustausch</subfield><subfield code="q">application/pdf</subfield><subfield code="u">http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=020786188&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA</subfield><subfield code="3">Inhaltsverzeichnis</subfield></datafield><datafield tag="943" ind1="1" ind2=" "><subfield code="a">oai:aleph.bib-bvb.de:BVB01-020786188</subfield></datafield></record></collection> |
| id | DE-604.BV036870603 |
| illustrated | Illustrated |
| indexdate | 2024-07-20T10:54:06Z |
| institution | BVB |
| isbn | 9783527409396 |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-020786188 |
| oclc_num | 731521512 |
| open_access_boolean | |
| owner | DE-19 DE-BY-UBM DE-83 |
| owner_facet | DE-19 DE-BY-UBM DE-83 |
| physical | XXI., 251 S. zahlr. Ill., graph. Darst. |
| publishDate | 2011 |
| publishDateSearch | 2011 |
| publishDateSort | 2011 |
| publisher | Wiley-VCH |
| record_format | marc |
| spelling | Modern Methods of Crystal Structure Prediction ed. by Artem R. Oganov Weinheim Wiley-VCH 2011 XXI., 251 S. zahlr. Ill., graph. Darst. txt rdacontent n rdamedia nc rdacarrier Kristallstrukturanalyse (DE-588)4137204-9 gnd rswk-swf Kristallstrukturanalyse (DE-588)4137204-9 s DE-604 Oganov, Artem R. edt text/html http://deposit.dnb.de/cgi-bin/dokserv?id=3474340&prov=M&dok_var=1&dok_ext=htm Inhaltstext DNB Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=020786188&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Modern Methods of Crystal Structure Prediction Kristallstrukturanalyse (DE-588)4137204-9 gnd |
| subject_GND | (DE-588)4137204-9 |
| title | Modern Methods of Crystal Structure Prediction |
| title_auth | Modern Methods of Crystal Structure Prediction |
| title_exact_search | Modern Methods of Crystal Structure Prediction |
| title_full | Modern Methods of Crystal Structure Prediction ed. by Artem R. Oganov |
| title_fullStr | Modern Methods of Crystal Structure Prediction ed. by Artem R. Oganov |
| title_full_unstemmed | Modern Methods of Crystal Structure Prediction ed. by Artem R. Oganov |
| title_short | Modern Methods of Crystal Structure Prediction |
| title_sort | modern methods of crystal structure prediction |
| topic | Kristallstrukturanalyse (DE-588)4137204-9 gnd |
| topic_facet | Kristallstrukturanalyse |
| url | http://deposit.dnb.de/cgi-bin/dokserv?id=3474340&prov=M&dok_var=1&dok_ext=htm http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=020786188&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
| work_keys_str_mv | AT oganovartemr modernmethodsofcrystalstructureprediction |