Quantum Modeling of Complex Molecular Systems:
Saved in:
| Format: | Electronic eBook |
|---|---|
| Language: | English |
| Published: |
Cham [u.a.]
Springer
2015
|
| Series: | Challenges and Advances in Computational Chemistry and Physics
21 |
| Subjects: | |
| Online Access: | FAW01 UBT01 Volltext Inhaltsverzeichnis Abstract |
| Physical Description: | 1 Online Ressource (IX, 523 p. 183 illus., 154 illus. in color) |
| ISBN: | 9783319216263 |
| DOI: | 10.1007/978-3-319-21626-3 |
Staff View
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| 245 | 1 | 0 | |a Quantum Modeling of Complex Molecular Systems |c Jean-Louis Rivail ; Manuel Ruiz-Lopez ; Xavier Assfeld, ed. |
| 264 | 1 | |a Cham [u.a.] |b Springer |c 2015 | |
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| 650 | 4 | |a Atoms | |
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| 650 | 4 | |a Theoretical and Computational Chemistry | |
| 650 | 4 | |a Protein-Ligand Interactions | |
| 650 | 4 | |a Atomic, Molecular, Optical and Plasma Physics | |
| 650 | 4 | |a Chemie | |
| 700 | 1 | |a Rivail, Jean-Louis |e Sonstige |4 oth | |
| 700 | 1 | |a Ruiz-Lopez, Manuel F. |e Sonstige |4 oth | |
| 700 | 1 | |a Assfeld, Xavier |e Sonstige |4 oth | |
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Record in the Search Index
| _version_ | 1804175709390766080 |
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| adam_text | QUANTUM MODELING OF COMPLEX MOLECULAR SYSTEMS
/
: 2015
TABLE OF CONTENTS / INHALTSVERZEICHNIS
ADRESSING THE ISSUES OF NON-ADDITIVITY IN THE DEVELOPMENT OF QUANTUM
CHEMISTRY-GROUNDED POLARIZABLE MOLECULAR MECHANICS
PROTON TRANSFER IN AQUEOUS SOLUTION: EXPLORING THE BOUNDARIES OF
ADAPTATIVE QM/MM
RECENT PROGRESS IN ADAPTIVE-PARTITIONING QM/MM METHODS FOR
BORN-OPPENHEIMER MOLECULAR DYNAMICS
PROBING PROTON TRANSFER REACTIONS IN MOLECULAR DYNAMICS- A CRUCIAL
PREREQUISITE FOR QM/MM SIMULATIONS USING DISSOCIATIVE MODELS
ACCELERATING QM/MM CALCULATIONS BY USING THE MEAN FIELD APPROXIMATION
DEVELOPMENT OF A MASSIVELY PARALLEL QM/MM APPROACH COMBINED WITH A
THEORY OF SOLUTIONS
STRUCTURE AND ELECTRONIC PROPERTIES OF LIQUIDS AND COMPLEX MOLECULAR
SYSTEMS IN SOLUTION: COUPLING MANY-BODY ENERGY DECOMPOSITION SCHEMES TO
BORN-OPPENHEIMER MOLECULAR DYNAMICS
FREE ENERGY GRADIENT METHOD AND ITS RECENT RELATED DEVELOPMENTS: FREE
ENERGY OPTIMIZATION AND VIBRATIONAL FREQUENCY ANALYSIS IN SOLUTION
TOWARDS AN ACCURATE MODEL FOR HALOGENS IN AQUEOUS SOLUTIONS
THEORETICAL STUDIES OF THE SOLVATION OF ABUNDANT TOXIC MERCURY SPECIES
IN AQUEOUS MEDIA
ADVANCES IN QM/MM MOLECULAR DYNAMICS SIMULATIONS OF CHEMICAL PROCESSES
AT AQUEOUS INTERFACES
QM/MM APPROACHES FOR THE MODELING OF PHOTOINDUCED PROCESSES IN
BIOLOGICAL SYSTEMS
THE NON EMPIRICAL LOCAL SELF CONSISTENT FIELD METHOD. APPLICATION TO
QUANTUM MECHANICS/MOLECULAR MECHANICS (QM/MM) MODELING OF LARGE
BIOMOLECULAR SYSTEMS
COMPUTATIONAL STUDY OF THE INITIAL STEP IN THE REACTION MECHANISM OF
DEHALOPEROXIDASE A. CO NSISTENT ASSIGNMENT OF THE PROTONATION OF
RESIDUES AT THE ACTIVE SITE AND THE MOVEMENT OF THE HIS55 RESIDUE
EXPLORING CHEMICAL REACTIVITY IN ENZYME CATALYZED PROCESSES UNSING QM/MM
METHODS. AN APPLICATION TO DIHYDROFALATE REDUCTASE
MULTISTATE MODELLING OF IN-SITU OIL SANDS UPGRADING WITH MOLYBDENUM
CARBIDE NANOPARTICLES
COMPUTATIONAL SPECTROSCOPY IN SOLUTION: METHODS AND MODELS FOR
INVESTIGATING COMPLEX SYSTEMS
DIESES SCHRIFTSTUECK WURDE MASCHINELL ERZEUGT.
QUANTUM MODELING OF COMPLEX MOLECULAR SYSTEMS
/
: 2015
ABSTRACT / INHALTSTEXT
THIS MULTI-AUTHOR CONTRIBUTED VOLUME INCLUDES METHODOLOGICAL ADVANCES
AND ORIGINAL APPLICATIONS TO ACTUAL CHEMICAL OR BIOCHEMICAL PHENOMENA
WHICH WERE NOT POSSIBLE BEFORE THE INCREASED SOPHISTICATION OF MODERN
COMPUTERS. THE CHAPTERS CONTAIN DETAILED REVIEWS OF THE DEVELOPMENTS OF
VARIOUS COMPUTATIONAL TECHNIQUES, USED TO STUDY COMPLEX MOLECULAR
SYSTEMS SUCH AS MOLECULAR LIQUIDS AND SOLUTIONS (PARTICULARLY AQUEOUS
SOLUTIONS), LIQUID-GAS, SOLID-GAS INTERPHASEAND BIOMACROMOLECULAR
SYSTEMS. QUANTUM MODELING OF COMPLEX MOLECULAR SYSTEMS IS A USEFUL
RESOURCE FOR GRADUATE STUDENTS AND FLEDGLING RESEARCHERS AND IS ALSO AN
EXCELLENT COMPANION FOR RESEARCH PROFESSIONALS ENGAGED IN COMPUTATIONAL
CHEMISTRY, MATERIAL SCIENCE, NANOTECHNOLOGY, PHYSICS, DRUG DESIGN, AND
MOLECULAR BIOCHEMISTRY
DIESES SCHRIFTSTUECK WURDE MASCHINELL ERZEUGT.
|
| any_adam_object | 1 |
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| dewey-full | 541.2 |
| dewey-hundreds | 500 - Natural sciences and mathematics |
| dewey-ones | 541 - Physical chemistry |
| dewey-raw | 541.2 |
| dewey-search | 541.2 |
| dewey-sort | 3541.2 |
| dewey-tens | 540 - Chemistry and allied sciences |
| discipline | Chemie / Pharmazie |
| doi_str_mv | 10.1007/978-3-319-21626-3 |
| format | Electronic eBook |
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| illustrated | Not Illustrated |
| indexdate | 2024-07-10T07:20:36Z |
| institution | BVB |
| isbn | 9783319216263 |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-028632998 |
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| physical | 1 Online Ressource (IX, 523 p. 183 illus., 154 illus. in color) |
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| series | Challenges and Advances in Computational Chemistry and Physics |
| series2 | Challenges and Advances in Computational Chemistry and Physics |
| spelling | Quantum Modeling of Complex Molecular Systems Jean-Louis Rivail ; Manuel Ruiz-Lopez ; Xavier Assfeld, ed. Cham [u.a.] Springer 2015 1 Online Ressource (IX, 523 p. 183 illus., 154 illus. in color) txt rdacontent c rdamedia cr rdacarrier Challenges and Advances in Computational Chemistry and Physics 21 Chemistry Chemistry, Physical and theoretical Proteins Atoms Physics Nanotechnology Theoretical and Computational Chemistry Protein-Ligand Interactions Atomic, Molecular, Optical and Plasma Physics Chemie Rivail, Jean-Louis Sonstige oth Ruiz-Lopez, Manuel F. Sonstige oth Assfeld, Xavier Sonstige oth Erscheint auch als Druckausgabe 978-3-319-21625-6 Challenges and Advances in Computational Chemistry and Physics 21 (DE-604)BV041575660 21 https://doi.org/10.1007/978-3-319-21626-3 Verlag Volltext Springer Fremddatenuebernahme application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=028632998&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis Springer Fremddatenuebernahme application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=028632998&sequence=000003&line_number=0002&func_code=DB_RECORDS&service_type=MEDIA Abstract |
| spellingShingle | Quantum Modeling of Complex Molecular Systems Challenges and Advances in Computational Chemistry and Physics Chemistry Chemistry, Physical and theoretical Proteins Atoms Physics Nanotechnology Theoretical and Computational Chemistry Protein-Ligand Interactions Atomic, Molecular, Optical and Plasma Physics Chemie |
| title | Quantum Modeling of Complex Molecular Systems |
| title_auth | Quantum Modeling of Complex Molecular Systems |
| title_exact_search | Quantum Modeling of Complex Molecular Systems |
| title_full | Quantum Modeling of Complex Molecular Systems Jean-Louis Rivail ; Manuel Ruiz-Lopez ; Xavier Assfeld, ed. |
| title_fullStr | Quantum Modeling of Complex Molecular Systems Jean-Louis Rivail ; Manuel Ruiz-Lopez ; Xavier Assfeld, ed. |
| title_full_unstemmed | Quantum Modeling of Complex Molecular Systems Jean-Louis Rivail ; Manuel Ruiz-Lopez ; Xavier Assfeld, ed. |
| title_short | Quantum Modeling of Complex Molecular Systems |
| title_sort | quantum modeling of complex molecular systems |
| topic | Chemistry Chemistry, Physical and theoretical Proteins Atoms Physics Nanotechnology Theoretical and Computational Chemistry Protein-Ligand Interactions Atomic, Molecular, Optical and Plasma Physics Chemie |
| topic_facet | Chemistry Chemistry, Physical and theoretical Proteins Atoms Physics Nanotechnology Theoretical and Computational Chemistry Protein-Ligand Interactions Atomic, Molecular, Optical and Plasma Physics Chemie |
| url | https://doi.org/10.1007/978-3-319-21626-3 http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=028632998&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=028632998&sequence=000003&line_number=0002&func_code=DB_RECORDS&service_type=MEDIA |
| volume_link | (DE-604)BV041575660 |
| work_keys_str_mv | AT rivailjeanlouis quantummodelingofcomplexmolecularsystems AT ruizlopezmanuelf quantummodelingofcomplexmolecularsystems AT assfeldxavier quantummodelingofcomplexmolecularsystems |