Understanding molecular simulation: from algorithms to applications
This book explains the physics behind the "recipes" of molecular simulation for materials science. Computer simulators are continuously confronted with questions concerning the choice of a particular technique for a given application. Since a wide variety of computational tools exists, the...
Gespeichert in:
| Hauptverfasser: | , |
|---|---|
| Format: | Buch |
| Sprache: | English |
| Veröffentlicht: |
San Diego [u.a.]
Acad. Press
1996
|
| Schlagworte: | |
| Zusammenfassung: | This book explains the physics behind the "recipes" of molecular simulation for materials science. Computer simulators are continuously confronted with questions concerning the choice of a particular technique for a given application. Since a wide variety of computational tools exists, the choice of technique requires a good understanding of the basic principles. More importantly, such understanding may greatly improve the efficiency of a simulation program. The implementation of simulation methods is illustrated in pseudocodes and their practical use in the case studies used in the text. Examples are included that highlight current applications, and the codes of the case studies are available on the World Wide Web. No prior knowledge of computer simulation is assumed. |
| Beschreibung: | XVIII, 443 S. graph. Darst. |
| ISBN: | 0122673700 |
Internformat
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| 245 | 1 | 0 | |a Understanding molecular simulation |b from algorithms to applications |c Daan Frenkel ; Berend Smit |
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| 300 | |a XVIII, 443 S. |b graph. Darst. | ||
| 336 | |b txt |2 rdacontent | ||
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| 520 | 3 | |a This book explains the physics behind the "recipes" of molecular simulation for materials science. Computer simulators are continuously confronted with questions concerning the choice of a particular technique for a given application. Since a wide variety of computational tools exists, the choice of technique requires a good understanding of the basic principles. More importantly, such understanding may greatly improve the efficiency of a simulation program. The implementation of simulation methods is illustrated in pseudocodes and their practical use in the case studies used in the text. Examples are included that highlight current applications, and the codes of the case studies are available on the World Wide Web. No prior knowledge of computer simulation is assumed. | |
| 650 | 7 | |a Estrutura molecular (fisica) |2 larpcal | |
| 650 | 7 | |a Fase-evenwichten |2 gtt | |
| 650 | 4 | |a Forces intermoléculaires - Simulation par ordinateur | |
| 650 | 7 | |a Forces intermoléculaires - Simulation par ordinateur |2 ram | |
| 650 | 7 | |a Moleculaire dynamica |2 gtt | |
| 650 | 4 | |a Molécules - Modèles mathématiques | |
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Datensatz im Suchindex
| _version_ | 1804125556543848448 |
|---|---|
| any_adam_object | |
| author | Frenkel, Daan 1948- Smit, Berend 1962- |
| author_GND | (DE-588)13372302X (DE-588)133723046 |
| author_facet | Frenkel, Daan 1948- Smit, Berend 1962- |
| author_role | aut aut |
| author_sort | Frenkel, Daan 1948- |
| author_variant | d f df b s bs |
| building | Verbundindex |
| bvnumber | BV011066858 |
| callnumber-first | Q - Science |
| callnumber-label | QD461 |
| callnumber-raw | QD461 |
| callnumber-search | QD461 |
| callnumber-sort | QD 3461 |
| callnumber-subject | QD - Chemistry |
| classification_rvk | UM 3100 VC 6300 |
| classification_tum | PHY 050f PHY 016f CHE 026f |
| ctrlnum | (OCoLC)34704988 (DE-599)BVBBV011066858 |
| dewey-full | 539.6/01/13 |
| dewey-hundreds | 500 - Natural sciences and mathematics |
| dewey-ones | 539 - Modern physics |
| dewey-raw | 539.6/01/13 |
| dewey-search | 539.6/01/13 |
| dewey-sort | 3539.6 11 213 |
| dewey-tens | 530 - Physics |
| discipline | Chemie / Pharmazie Physik Chemie |
| format | Book |
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| id | DE-604.BV011066858 |
| illustrated | Illustrated |
| indexdate | 2024-07-09T18:03:26Z |
| institution | BVB |
| isbn | 0122673700 |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-007412504 |
| oclc_num | 34704988 |
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| owner_facet | DE-355 DE-BY-UBR DE-20 DE-91G DE-BY-TUM DE-83 DE-11 DE-188 |
| physical | XVIII, 443 S. graph. Darst. |
| publishDate | 1996 |
| publishDateSearch | 1996 |
| publishDateSort | 1996 |
| publisher | Acad. Press |
| record_format | marc |
| spelling | Frenkel, Daan 1948- Verfasser (DE-588)13372302X aut Understanding molecular simulation from algorithms to applications Daan Frenkel ; Berend Smit San Diego [u.a.] Acad. Press 1996 XVIII, 443 S. graph. Darst. txt rdacontent n rdamedia nc rdacarrier This book explains the physics behind the "recipes" of molecular simulation for materials science. Computer simulators are continuously confronted with questions concerning the choice of a particular technique for a given application. Since a wide variety of computational tools exists, the choice of technique requires a good understanding of the basic principles. More importantly, such understanding may greatly improve the efficiency of a simulation program. The implementation of simulation methods is illustrated in pseudocodes and their practical use in the case studies used in the text. Examples are included that highlight current applications, and the codes of the case studies are available on the World Wide Web. No prior knowledge of computer simulation is assumed. Estrutura molecular (fisica) larpcal Fase-evenwichten gtt Forces intermoléculaires - Simulation par ordinateur Forces intermoléculaires - Simulation par ordinateur ram Moleculaire dynamica gtt Molécules - Modèles mathématiques Molécules - Modèles mathématiques ram Molécules - Structure - Modèles mathématiques ram Monte Carlo-methode gtt Simulatiemodellen gtt Statistische mechanica gtt Vrije energie gtt Mathematisches Modell Intermolecular forces Computer simulation Molecules Mathematical models Zwischenmolekulare Kraft (DE-588)4191346-2 gnd rswk-swf Statistische Physik (DE-588)4057000-9 gnd rswk-swf Monte-Carlo-Simulation (DE-588)4240945-7 gnd rswk-swf Molekül (DE-588)4039972-2 gnd rswk-swf Computersimulation (DE-588)4148259-1 gnd rswk-swf Zwischenmolekulare Kraft (DE-588)4191346-2 s Computersimulation (DE-588)4148259-1 s DE-604 Statistische Physik (DE-588)4057000-9 s Molekül (DE-588)4039972-2 s Monte-Carlo-Simulation (DE-588)4240945-7 s 1\p DE-604 Smit, Berend 1962- Verfasser (DE-588)133723046 aut 1\p cgwrk 20201028 DE-101 https://d-nb.info/provenance/plan#cgwrk |
| spellingShingle | Frenkel, Daan 1948- Smit, Berend 1962- Understanding molecular simulation from algorithms to applications Estrutura molecular (fisica) larpcal Fase-evenwichten gtt Forces intermoléculaires - Simulation par ordinateur Forces intermoléculaires - Simulation par ordinateur ram Moleculaire dynamica gtt Molécules - Modèles mathématiques Molécules - Modèles mathématiques ram Molécules - Structure - Modèles mathématiques ram Monte Carlo-methode gtt Simulatiemodellen gtt Statistische mechanica gtt Vrije energie gtt Mathematisches Modell Intermolecular forces Computer simulation Molecules Mathematical models Zwischenmolekulare Kraft (DE-588)4191346-2 gnd Statistische Physik (DE-588)4057000-9 gnd Monte-Carlo-Simulation (DE-588)4240945-7 gnd Molekül (DE-588)4039972-2 gnd Computersimulation (DE-588)4148259-1 gnd |
| subject_GND | (DE-588)4191346-2 (DE-588)4057000-9 (DE-588)4240945-7 (DE-588)4039972-2 (DE-588)4148259-1 |
| title | Understanding molecular simulation from algorithms to applications |
| title_auth | Understanding molecular simulation from algorithms to applications |
| title_exact_search | Understanding molecular simulation from algorithms to applications |
| title_full | Understanding molecular simulation from algorithms to applications Daan Frenkel ; Berend Smit |
| title_fullStr | Understanding molecular simulation from algorithms to applications Daan Frenkel ; Berend Smit |
| title_full_unstemmed | Understanding molecular simulation from algorithms to applications Daan Frenkel ; Berend Smit |
| title_short | Understanding molecular simulation |
| title_sort | understanding molecular simulation from algorithms to applications |
| title_sub | from algorithms to applications |
| topic | Estrutura molecular (fisica) larpcal Fase-evenwichten gtt Forces intermoléculaires - Simulation par ordinateur Forces intermoléculaires - Simulation par ordinateur ram Moleculaire dynamica gtt Molécules - Modèles mathématiques Molécules - Modèles mathématiques ram Molécules - Structure - Modèles mathématiques ram Monte Carlo-methode gtt Simulatiemodellen gtt Statistische mechanica gtt Vrije energie gtt Mathematisches Modell Intermolecular forces Computer simulation Molecules Mathematical models Zwischenmolekulare Kraft (DE-588)4191346-2 gnd Statistische Physik (DE-588)4057000-9 gnd Monte-Carlo-Simulation (DE-588)4240945-7 gnd Molekül (DE-588)4039972-2 gnd Computersimulation (DE-588)4148259-1 gnd |
| topic_facet | Estrutura molecular (fisica) Fase-evenwichten Forces intermoléculaires - Simulation par ordinateur Moleculaire dynamica Molécules - Modèles mathématiques Molécules - Structure - Modèles mathématiques Monte Carlo-methode Simulatiemodellen Statistische mechanica Vrije energie Mathematisches Modell Intermolecular forces Computer simulation Molecules Mathematical models Zwischenmolekulare Kraft Statistische Physik Monte-Carlo-Simulation Molekül Computersimulation |
| work_keys_str_mv | AT frenkeldaan understandingmolecularsimulationfromalgorithmstoapplications AT smitberend understandingmolecularsimulationfromalgorithmstoapplications |