The Resource Quantum modeling of complex molecular systems, Jean-Louis Rivail, Manuel Ruiz-Lopez, Xavier Assfeld

Quantum modeling of complex molecular systems, Jean-Louis Rivail, Manuel Ruiz-Lopez, Xavier Assfeld

Label
Quantum modeling of complex molecular systems
Title
Quantum modeling of complex molecular systems
Statement of responsibility
Jean-Louis Rivail, Manuel Ruiz-Lopez, Xavier Assfeld
Contributor
Editor
Subject
Genre
Language
eng
Summary
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 interphase and 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
Member of
Cataloging source
N$T
Dewey number
541/.2
Index
index present
LC call number
QD455.3.C64
LC item number
Q36 2015eb
Literary form
non fiction
Nature of contents
  • dictionaries
  • bibliography
http://library.link/vocab/relatedWorkOrContributorName
  • Rivail, J. L.
  • Ruiz-Lopez, M. F.
  • Assfeld, Xavier
Series statement
Challenges and advances in computational chemistry and physics
Series volume
volume 21
http://library.link/vocab/subjectName
  • Chemistry, Physical and theoretical
  • SCIENCE
  • Chemistry, Physical and theoretical
  • Physical & Theoretical Chemistry
  • Chemistry
  • Physical Sciences & Mathematics
  • Chemistry
  • Theoretical and Computational Chemistry
  • Protein-Ligand Interactions
  • Nanotechnology
  • Atomic, Molecular, Optical and Plasma Physics
  • Proteins
  • Nanotechnology
  • Atomic & molecular physics
  • Quantum & theoretical chemistry
Label
Quantum modeling of complex molecular systems, Jean-Louis Rivail, Manuel Ruiz-Lopez, Xavier Assfeld
Link
https://ezproxy.lib.ou.edu/login?url=http://link.springer.com/10.1007/978-3-319-21626-3
Instantiates
Publication
Antecedent source
unknown
Bibliography note
Includes bibliographical references and index
Carrier category
online resource
Carrier category code
cr
Carrier MARC source
rdacarrier
Color
multicolored
Content category
text
Content type code
txt
Content type MARC source
rdacontent
Contents
Addressing 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. Consistent 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
Dimensions
unknown
Extent
1 online resource (ix, 523 pages).
File format
unknown
Form of item
online
Governing access note
License restrictions may limit access
Isbn
9783319216263
Level of compression
unknown
Media category
computer
Media MARC source
rdamedia
Media type code
c
Note
SpringerLink
Other control number
10.1007/978-3-319-21626-3
Quality assurance targets
not applicable
Reformatting quality
unknown
Sound
unknown sound
Specific material designation
remote
System control number
  • (OCoLC)924714143
  • (OCoLC)ocn924714143
Label
Quantum modeling of complex molecular systems, Jean-Louis Rivail, Manuel Ruiz-Lopez, Xavier Assfeld
Link
https://ezproxy.lib.ou.edu/login?url=http://link.springer.com/10.1007/978-3-319-21626-3
Publication
Antecedent source
unknown
Bibliography note
Includes bibliographical references and index
Carrier category
online resource
Carrier category code
cr
Carrier MARC source
rdacarrier
Color
multicolored
Content category
text
Content type code
txt
Content type MARC source
rdacontent
Contents
Addressing 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. Consistent 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
Dimensions
unknown
Extent
1 online resource (ix, 523 pages).
File format
unknown
Form of item
online
Governing access note
License restrictions may limit access
Isbn
9783319216263
Level of compression
unknown
Media category
computer
Media MARC source
rdamedia
Media type code
c
Note
SpringerLink
Other control number
10.1007/978-3-319-21626-3
Quality assurance targets
not applicable
Reformatting quality
unknown
Sound
unknown sound
Specific material designation
remote
System control number
  • (OCoLC)924714143
  • (OCoLC)ocn924714143

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