Charge and energy transfer dynamics in molecular systems:
Gespeichert in:
| Hauptverfasser: | , |
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| Format: | Elektronisch E-Book |
| Sprache: | English |
| Veröffentlicht: |
Weinheim, Bergstr
Wiley-VCH
2011
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| Ausgabe: | 3., überarb. u. erw. Auflage |
| Schlagworte: | |
| Online-Zugang: | Inhaltsverzeichnis |
| Beschreibung: | Druckausg. u.d.T.: Charge and energy transfer dynamics in molecular systems |
| Beschreibung: | 1 Online-Ressource |
| ISBN: | 9783527633791 |
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| 245 | 1 | 0 | |a Charge and energy transfer dynamics in molecular systems |c Volkhard May ; Oliver Kühn |
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| 264 | 1 | |a Weinheim, Bergstr |b Wiley-VCH |c 2011 | |
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Datensatz im Suchindex
| _version_ | 1804143399114113024 |
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| adam_text | IMAGE 1
CONTENTS
PREFACE TO THE THIRD EDITION XIII
PREFACE TO THE SECOND EDITION XV
PREFACE TO THE FIRST EDITION XVII
1 INTRODUCTION 1
2 ELECTRONIC AND VIBRATIONAL MOLECULAR STATES 9 2.1 INTRODUCTION 9
2.2 MOLECULAR SCHRODINGER EQUATION 11 2.3 BORN-OPPENHEIMER SEPARATION 13
2.3.1 BORN-OPPENHEIMER APPROXIMATION 25 2.3.2 SOME ESTIMATES 17
2.4 ELECTRONIC STRUCTURE METHODS 18 2.4.1 THE HARTREE-FOCK EQUATIONS 21
2.4.2 DENSITY FUNCTIONAL THEORY 23 2.5 CONDENSED PHASE APPROACHES 24
2.5.1 DIELECTRIC CONTINUUM MODEL 25 2.5.2 EXPLICIT QUANTUM-CLASSICAL
SOLVENT MODEL 32 2.6 POTENTIAL ENERGY SURFACES 33 2.6.1 HARMONIC
APPROXIMATION AND NORMAL MODE ANALYSIS 35 2.6.2 OPERATOR REPRESENTATION
OF THE NORMAL MODE HAMILTONIAN 39 2.6.3 REACTION PATHS 44 2.7 DIABATIC
VERSUS ADIABATIC REPRESENTATION
OF THE MOLECULAR HAMILTONIAN 50 2.8 SUPPLEMENT 56
2.8.1 THE HARTREE-FOCK EQUATIONS 56 2.8.2 FRANCK-CONDON FACTORS 59 2.8.3
THE TWO-LEVEL SYSTEM 60 2.8.4 THE LINEAR MOLECULAR CHAIN AND THE
MOLECULAR RING 64
REFERENCES 66 FURTHER READING 66
BIBLIOGRAFISCHE INFORMATIONEN HTTP://D-NB.INFO/1002408075
DIGITALISIERT DURCH
IMAGE 2
VII CONTENTS
3 DYNAMICS OF ISOLATED AND OPEN QUANTUM SYSTEMS 67
3.1 INTRODUCTION 67
3.2 TIME-DEPENDENT SCHROEDINGER EQUATION 74 3.2.1 WAVE PACKETS 74 3.2.2
THE INTERACTION REPRESENTATION 78 3.2.3 MULTIDIMENSIONAL WAVE PACKET
DYNAMICS 80 3.3 THE GOLDEN RULE OF QUANTUM MECHANICS 83 3.3.1 TRANSITION
FROM A SINGLE STATE INTO A CONTINUUM 84 3.3.2 TRANSITION RATE FOR A
THERMAL ENSEMBLE 87 3.3.3 GREEN S FUNCTION APPROACH 92 3.4 THE
NONEQUILIBRIUM STATISTICAL OPERATOR AND THE DENSITY MATRIX 94
3.4.1 THE DENSITY OPERATOR 94 3.4.2 THE DENSITY MATRIX 97 3.4.3 EQUATION
OF MOTION FOR THE DENSITY OPERATOR 99 3.4.4 WIGNER REPRESENTATION OF THE
DENSITY OPERATOR 100 3.4.5 DYNAMICS OF COUPLED MULTILEVEL SYSTEMS IN A
HEAT BATH 103
3.5 THE REDUCED DENSITY OPERATOR AND THE REDUCED DENSITY MATRIX 107
3.5.1 THE REDUCED DENSITY OPERATOR 107 3.5.2 EQUATION OF MOTION FOR THE
REDUCED DENSITY OPERATOR 208 3.5.3 MEAN-FIELD APPROXIMATION 209
3.5.4 THE INTERACTION REPRESENTATION OF THE REDUCED DENSITY OPERATOR 222
3.5.5 THE PROJECTION SUPEROPERATOR 222 3.5.6 SECOND-ORDER EQUATION OF
MOTION FOR THE REDUCED DENSITY OPERATOR 225 3.6 THE RESERVOIR
CORRELATION FUNCTION 227
3.6.1 GENERAL PROPERTIES OF C UV (T) 227 3.6.2 HARMONIC OSCILLATOR
RESERVOIR 220 3.6.3 THE SPECTRAL DENSITY 222 3.6.4 LINEAR RESPONSE
THEORY FOR THE RESERVOIR 225
3.6.5 CLASSICAL DESCRIPTION OF C UV (T) 127 3.7 QUANTUM MASTER EQUATION
228 3.7.1 MARKOV APPROXIMATION 130 3.8 REDUCED DENSITY MATRIX IN ENERGY
REPRESENTATION 234
3.8.1 THE QUANTUM MASTER EQUATION IN ENERGY REPRESENTATION 234 3.8.2
MULTILEVEL REDFIELD EQUATIONS 236 3.8.3 THE SECULAR APPROXIMATION 242
3.8.4 STATE EXPANSION OF THE SYSTEM-RESERVOIR COUPLING 142
3.8.5 FROM COHERENT TO DISSIPATIVE DYNAMICS: A SIMPLE EXAMPLE 244 3.8.6
COORDINATE AND WIGNER REPRESENTATION OF THE REDUCED DENSITY MATRIX 250
3.9 GENERALIZED RATE EQUATIONS: THE LIOUVILLE SPACE APPROACH 153
3.9.1 PROJECTION OPERATOR TECHNIQUE 254 3.9.2 GENERALIZED RATE EQUATIONS
255 3.9.3 RATE EQUATIONS 257 3.9.4 THE MEMORY KERNELS 258
3.9.5 SECOND-ORDER RATE EXPRESSIONS 260
IMAGE 3
CONTENTS | VII
3.9.6 FOURTH-ORDER RATE EXPRESSIONS 262
3.10 THE PATH INTEGRAL REPRESENTATION OF THE DENSITY MATRIX 268 3.11
QUANTUM-CLASSICAL HYBRID METHODS 174 3.11.1 THE MEAN-FIELD APPROACH 2 74
3.11.2 THE SURFACE HOPPING METHOD 276 3.11.3 PARTIAL WIGNER
REPRESENTATION AS A QUANTUM-CLASSICAL HYBRID METHOD 279 3.12 SUPPLEMENT
183 3.12.1 DIFFERENT EQUATIONS OF MOTION FOR THE REDUCED DENSITY
OPERATOR 183
3.12.2 LIMIT OF ULTRASHORT RESERVOIR CORRELATION TIME 187 3.12.3 MARKOV
APPROXIMATION AND THE FACTORIZED PART OF THE RESERVOIR CORRELATION
FUNCTION 288 REFERENCES 289
FURTHER READING 289
4 INTERACTION OF MOLECULAR SYSTEMS WITH RADIATION FIELDS 292 4.1
INTRODUCTION 292
4.2 ABSORPTION AND EMISSION OF LIGHT 296 4.2.1 LINEAR ABSORPTION
COEFFICIENT 296 4.2.2 DIPOLE-DIPOLE CORRELATION FUNCTION 297 4.2.3 FIELD
QUANTIZATION AND SPONTANEOUS EMISSION OF LIGHT 299 4.3 NONLINEAR OPTICAL
RESPONSE 202 4.3.1 NONLINEAR RESPONSE FUNCTIONS 205 4.4 LASER CONTROL OF
MOLECULAR DYNAMICS 206 4.4.1 INTRODUCTION 206 4.4.2 OPTIMAL CONTROL
THEORY 222
REFERENCES 229 FURTHER READING 220
5 VIBRATIONAL DYNAMICS: ENERGY REDISTRIBUTION, RELAXATION, AND DEPHASING
222 5.1 INTRODUCTION 222
5.2 INTRAMOLECULAR VIBRATIONAL ENERGY REDISTRIBUTION 225 5.2.1
ZEROTH-ORDER BASIS 225 5.2.2 GOLDEN RULE AND BEYOND 228 5.3
INTERMOLECULAR VIBRATIONAL ENERGY RELAXATION 232 5.3.1 DIATOMIC MOLECULE
IN SOLID STATE ENVIRONMENT 233
5.3.2 DIATOMIC MOLECULES IN POLYATOMIC SOLUTION 238 5.4 POLYATOMIC
MOLECULES IN SOLUTION 243 5.4.1 SYSTEM-BATH HAMILTONIAN 243 5.4.2
HIGHER-ORDER MULTIQUANTUM RELAXATION 245 5.5 QUANTUM-CLASSICAL
APPROACHES TO RELAXATION AND DEPHASING 250
5.6 SUPPLEMENT 253
5.6.1 COHERENT WAVE PACKET MOTION IN A HARMONIC OSCILLATOR 253
REFERENCES 254 FURTHER READING 254
IMAGE 4
VIII I CONTENTS
6 INTRAMOLECULAR ELECTRONIC TRANSITIONS 255
6.1 INTRODUCTION 255
6.1.1 OPTICAL TRANSITIONS 256 6.1.2 INTERNAL CONVERSION PROCESSES 261
6.2 THE OPTICAL ABSORPTION COEFFICIENT 262 6.2.1 GOLDEN RULE FORMULATION
262 6.2.2 THE DENSITY OF STATES 265 6.2.3 ABSORPTION COEFFICIENT FOR
HARMONIC POTENTIAL ENERGY SURFACES 268 6.2.4 ABSORPTION LINESHAPE AND
SPECTRAL DENSITY 272 6.3 ABSORPTION COEFFICIENT AND DIPOLE-DIPOLE
CORRELATION FUNCTION 276 6.3.1 ABSORPTION COEFFICIENT AND WAVE PACKET
PROPAGATION 276 6.3.2 CUMULANT EXPANSION OF THE ABSORPTION COEFFICIENT
282 6.3.3 ABSORPTION COEFFICIENT AND REDUCED DENSITY OPERATOR
PROPAGATION 282 6.3.4 MIXED QUANTUM-CLASSICAL COMPUTATION OF THE
ABSORPTION COEFFICIENT 285 6.4 THE EMISSION SPECTRUM 287
6.5 OPTICAL PREPARATION OF AN EXCITED ELECTRONIC STATE 288 6.5.1 WAVE
FUNCTION FORMULATION 289 6.5.2 DENSITY MATRIX FORMULATION 293 6.6
PUMP-PROBE SPECTROSCOPY 294
6.7 INTERNAL CONVERSION DYNAMICS 298 6.7.1 THE INTERNAL CONVERSION RATE
298 6.7.2 ULTRAFAST INTERNAL CONVERSION 300 6.8 SUPPLEMENT 302
6.8.1 ABSORPTION COEFFICIENT FOR DISPLACED HARMONIC OSCILLATORS 302
6.8.2 CUMULANT EXPANSION FOR HARMONIC POTENTIAL ENERGY SURFACES 305
REFERENCES 307 FURTHER READING 307
7 ELECTRON TRANSFER 309
7.1 CLASSIFICATION OF ELECTRON TRANSFER REACTIONS 309 7.2 THEORETICAL
MODELS FOR ELECTRON TRANSFER SYSTEMS 322 7.2.1 THE ELECTRON TRANSFER
HAMILTONIAN 322 7.2.2 THE ELECTRON-VIBRATIONAL HAMILTONIAN
OF A DONOR-ACCEPTOR COMPLEX 327 7.2.3 ELECTRON-VIBRATIONAL STATE
REPRESENTATION OF THE HAMILTONIAN 332 7.3 REGIMES OF ELECTRON TRANSFER
332 7.3.1 LANDAU-ZENER THEORY OF ELECTRON TRANSFER 337
7.4 NONADIABATIC ELECTRON TRANSFER IN A DONOR-ACCEPTOR COMPLEX 342 7.4.1
HIGH-TEMPERATURE CASE 342 7.4.2 HIGH-TEMPERATURE CASE: TWO INDEPENDENT
SETS OF VIBRATIONAL COORDINATES 346
7 A3 LOW-TEMPERATURE CASE: NUCLEAR TUNNELING 349 7.4.4 THE MIXED
QUANTUM-CLASSICAL CASE 352
IMAGE 5
CONTENTS IX
7.4.5 DESCRIPTION OF THE MIXED QUANTUM-CLASSICAL CASE
BY A SPECTRAL DENSITY 354 7.5 NONADIABATIC ELECTRON TRANSFER IN POLAR
SOLVENTS 355 7.5.1 THE SOLVENT POLARIZATION FIELD AND THE DIELECTRIC
FUNCTION 357 7.5.2 THE FREE ENERGY OF THE SOLVENT 360 7.5.3 THE RATE OF
NONADIABATIC ELECTRON TRANSFER IN POLAR SOLVENTS 363 7.6 BRIDGE-MEDIATED
ELECTRON TRANSFER 367 7.6.1 THE SUPEREXCHANGE MECHANISM 369 7.6.2
ELECTRON TRANSFER THROUGH ARBITRARY LONG BRIDGES 371 7.7 NONEQUILIBRIUM
QUANTUM STATISTICAL DESCRIPTION OF ELECTRON
TRANSFER 375
7.7.1 UNIFIED DESCRIPTION OF ELECTRON TRANSFER IN A
DONOR-BRIDGE-ACCEPTOR SYSTEM 376 7.7.2 TRANSITION TO THE ADIABATIC
ELECTRON TRANSFER 379 7.8 HETEROGENEOUS ELECTRON TRANSFER 380
7.8.1 NONADIABATIC CHARGE INJECTION INTO THE SOLID STATE DESCRIBED IN A
SINGLE-ELECTRON MODEL 382 7.8.2 NONADIABATIC ELECTRON TRANSFER FROM THE
SOLID STATE TO THE MOLECULE 385 7.8.3 ULTRAFAST PHOTOINDUCED
HETEROGENEOUS ELECTRON TRANSFER FROM A MOLECULE
INTO A SEMICONDUCTOR 388 7.9 CHARGE TRANSMISSION THROUGH SINGLE
MOLECULES 390 7.9.1 INELASTIC CHARGE TRANSMISSION 393 7.9.2 ELASTIC
CHARGE TRANSMISSION 396 7.10 PHOTOINDUCED ULTRAFAST ELECTRON TRANSFER
402 7.10.1 QUANTUM MASTER EQUATION FOR ELECTRON TRANSFER REACTIONS 408
7.10.2 RATE EXPRESSIONS 422 7.11 CONTROLLING PHOTOINDUCED ELECTRON
TRANSFER 424 7.12 SUPPLEMENT 427 7.12.1 LANDAU-ZENER TRANSITION
AMPLITUDE 427 7.12.2 THE MULTIMODE MARCUS FORMULA 429 7.12.3 THE FREE
ENERGY FUNCTIONAL OF THE SOLVENT POLARIZATION 420 IMA SECOND-ORDER
ELECTRON TRANSFER RATE 423 7.12.5 FOURTH-ORDER DONOR-ACCEPTOR TRANSITION
RATE 425 7.12.6 RATE OF ELASTIC CHARGE TRANSMISSION THROUGH A SINGLE
MOLECULE 428
REFERENCES 432 FURTHER READING 432
8 PROTON TRANSFER 435
8.1 INTRODUCTION 435
8.2 PROTON TRANSFER HAMILTONIAN 440 8.2.1 HYDROGEN BONDS 440 8.2.2
REACTION SURFACE HAMILTONIAN FOR INTRAMOLECULAR PROTON TRANSFER 444
8.2.3 TUNNELING SPLITTINGS 445 8.2.4 PROTON TRANSFER HAMILTONIAN IN THE
CONDENSED PHASE 450
IMAGE 6
X I CONTENTS
8.3 ADIABATIC PROTON TRANSFER 453
8.4 NONADIABATIC PROTON TRANSFER 456 8.5 THE INTERMEDIATE REGIME: FROM
QUANTUM TO QUANTUM-CLASSICAL HYBRID METHODS 458 8.5.1 MULTIDIMENSIONAL
WAVE PACKET DYNAMICS 458 8.5.2 SURFACE HOPPING 462 8.6 INFRARED
LASER-PULSE CONTROL OF PROTON TRANSFER 463
REFERENCES 466 FURTHER READING 466
9 EXCITATION ENERGY TRANSFER 467
9.1 INTRODUCTION 467
9.2 THE AGGREGATE HAMILTONIAN 474 9.2.1 THE INTERMOLECULAR COULOMB
INTERACTION 477 9.2.2 THE TWO-LEVEL MODEL 482 9.2.3 SINGLE AND DOUBLE
EXCITATIONS OF THE AGGREGATE 484
9.2.4 INTRODUCTION OF DELOCALIZED EXCITON STATES 490 9.3
EXCITON-VIBRATIONAL INTERACTION 494 9.3.1 EXCLUSIVE COUPLING TO
INTRAMOLECULAR VIBRATIONS 495 9.3.2 COUPLING TO AGGREGATE NORMAL-MODE
VIBRATIONS 495
9.3.3 COUPLING TO INTRAMOLECULAR VIBRATIONS AND AGGREGATE NORMAL-MODE
VIBRATIONS 497 9.3.4 EXCITON-VIBRATIONAL HAMILTONIAN AND EXCITONIC
POTENTIAL ENERGY SURFACES 498
9.4 REGIMES OF EXCITATION ENERGY TRANSFER 500 9.4.1 QUANTUM STATISTICAL
APPROACHES TO EXCITATION ENERGY TRANSFER 502 9.5 TRANSFER DYNAMICS IN
THE CASE OF WEAK EXCITONIC COUPLING: FOERSTER THEORY 503
9.5.1 THE TRANSFER RATE 503 9.5.2 THE FOERSTER RATE 505 9.5.3
NONEQUILIBRIUM QUANTUM STATISTICAL DESCRIPTION OF FOERSTER TRANSFER 508
9.6 TRANSFER DYNAMICS IN THE CASE OF STRONG EXCITONIC COUPLING 524 9.6.1
RATE EQUATIONS FOR EXCITON DYNAMICS 515 9.6.2 DENSITY MATRIX EQUATIONS
FOR EXCITON DYNAMICS 516 9.6.3 SITE REPRESENTATION 529 9.6.4 EXCITATION
ENERGY TRANSFER AMONG DIFFERENT AGGREGATES 522
9.6.5 EXCITON TRANSFER IN THE CASE OF STRONG EXCITON-VIBRATIONAL
COUPLING 522 9.7 THE AGGREGATE ABSORPTION COEFFICIENT 526 9.7.1 CASE OF
NO EXCITON-VIBRATIONAL COUPLING 529 9.7.2 INCLUSION OF
EXCITON-VIBRATIONAL COUPLING 532
9.8 EXCITATION ENERGY TRANSFER INCLUDING CHARGE TRANSFER STATES 536 9.9
EXCITON-EXCITON ANNIHILATION 540 9.9.1 THREE-LEVEL DESCRIPTION OF THE
MOLECULES IN THE AGGREGATE 542 9.9.2 THE RATE OF EXCITON-EXCITON
ANNIHILATION 543
IMAGE 7
CONTENTS XI
9.10 SUPPLEMENT 544
9.10.1 PHOTON-MEDIATED LONG-RANGE EXCITATION ENERGY TRANSFER 544 9.10.2
FOURTH-ORDER RATE OF TWO-ELECTRON-TRANSFER-ASSISTED EET 553 REFERENCES
557 FURTHER READING 558
INDEX 559
|
| any_adam_object | 1 |
| author | May, Volkhard 1954- Kühn, Oliver |
| author_GND | (DE-588)110000625 |
| author_facet | May, Volkhard 1954- Kühn, Oliver |
| author_role | aut aut |
| author_sort | May, Volkhard 1954- |
| author_variant | v m vm o k ok |
| building | Verbundindex |
| bvnumber | BV036741551 |
| classification_rvk | UM 4100 |
| collection | ebook |
| ctrlnum | (OCoLC)890043646 (DE-599)DNB1002408075 |
| dewey-full | 530.13 |
| dewey-hundreds | 500 - Natural sciences and mathematics |
| dewey-ones | 530 - Physics |
| dewey-raw | 530.13 |
| dewey-search | 530.13 |
| dewey-sort | 3530.13 |
| dewey-tens | 530 - Physics |
| discipline | Chemie / Pharmazie Physik |
| edition | 3., überarb. u. erw. Auflage |
| format | Electronic eBook |
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| id | DE-604.BV036741551 |
| illustrated | Not Illustrated |
| indexdate | 2024-07-09T22:47:02Z |
| institution | BVB |
| isbn | 9783527633791 |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-020659009 |
| oclc_num | 890043646 |
| open_access_boolean | |
| owner | DE-11 |
| owner_facet | DE-11 |
| physical | 1 Online-Ressource |
| psigel | ebook |
| publishDate | 2011 |
| publishDateSearch | 2011 |
| publishDateSort | 2011 |
| publisher | Wiley-VCH |
| record_format | marc |
| spelling | May, Volkhard 1954- Verfasser (DE-588)110000625 aut Charge and energy transfer dynamics in molecular systems Volkhard May ; Oliver Kühn 3., überarb. u. erw. Auflage Weinheim, Bergstr Wiley-VCH 2011 1 Online-Ressource txt rdacontent c rdamedia cr rdacarrier Druckausg. u.d.T.: Charge and energy transfer dynamics in molecular systems Nichtgleichgewichtsstatistik (DE-588)4136220-2 gnd rswk-swf Ladungstransfer (DE-588)4307016-4 gnd rswk-swf Molekülsystem (DE-588)4507233-4 gnd rswk-swf Energietransfer Mikrophysik (DE-588)4152234-5 gnd rswk-swf Molekülsystem (DE-588)4507233-4 s Ladungstransfer (DE-588)4307016-4 s Nichtgleichgewichtsstatistik (DE-588)4136220-2 s DE-604 Energietransfer Mikrophysik (DE-588)4152234-5 s Kühn, Oliver Verfasser aut DNB Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=020659009&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | May, Volkhard 1954- Kühn, Oliver Charge and energy transfer dynamics in molecular systems Nichtgleichgewichtsstatistik (DE-588)4136220-2 gnd Ladungstransfer (DE-588)4307016-4 gnd Molekülsystem (DE-588)4507233-4 gnd Energietransfer Mikrophysik (DE-588)4152234-5 gnd |
| subject_GND | (DE-588)4136220-2 (DE-588)4307016-4 (DE-588)4507233-4 (DE-588)4152234-5 |
| title | Charge and energy transfer dynamics in molecular systems |
| title_auth | Charge and energy transfer dynamics in molecular systems |
| title_exact_search | Charge and energy transfer dynamics in molecular systems |
| title_full | Charge and energy transfer dynamics in molecular systems Volkhard May ; Oliver Kühn |
| title_fullStr | Charge and energy transfer dynamics in molecular systems Volkhard May ; Oliver Kühn |
| title_full_unstemmed | Charge and energy transfer dynamics in molecular systems Volkhard May ; Oliver Kühn |
| title_short | Charge and energy transfer dynamics in molecular systems |
| title_sort | charge and energy transfer dynamics in molecular systems |
| topic | Nichtgleichgewichtsstatistik (DE-588)4136220-2 gnd Ladungstransfer (DE-588)4307016-4 gnd Molekülsystem (DE-588)4507233-4 gnd Energietransfer Mikrophysik (DE-588)4152234-5 gnd |
| topic_facet | Nichtgleichgewichtsstatistik Ladungstransfer Molekülsystem Energietransfer Mikrophysik |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=020659009&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
| work_keys_str_mv | AT mayvolkhard chargeandenergytransferdynamicsinmolecularsystems AT kuhnoliver chargeandenergytransferdynamicsinmolecularsystems |