東華大學圖書館 |

Language: English

Help

回圖書館首頁

手機版館藏查詢

Back

Switch To: Labeled | MARC Mode | ISBD

Quantum modeling of complex molecula...

Rivail, Jean-Louis.

Linked to FindBook

Google Book

Amazon

博客來

Quantum modeling of complex molecular systems

Record Type:	Electronic resources : Monograph/item
Title/Author:	Quantum modeling of complex molecular systems/ edited by Jean-Louis Rivail, Manuel Ruiz-Lopez, Xavier Assfeld.
other author:	Rivail, Jean-Louis.
Published:	Cham :Springer International Publishing : : 2015.,
Description:	ix, 523 p. :ill., digital ;24 cm.
[NT 15003449]:	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.
Contained By:	Springer eBooks
Subject:	Chemistry, Physical and theoretical - Computer simulation. -
Online resource:	http://dx.doi.org/10.1007/978-3-319-21626-3
ISBN:	9783319216263

Quantum modeling of complex molecular systems
Quantum modeling of complex molecular systems[electronic resource] /edited by Jean-Louis Rivail, Manuel Ruiz-Lopez, Xavier Assfeld. - Cham :Springer International Publishing :2015. - ix, 523 p. :ill., digital ;24 cm. - Challenges and advances in computational chemistry and physics ;v.21. - Challenges and advances in computational chemistry and physics ;v.11.

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.

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.

ISBN: 9783319216263

Standard No.: 10.1007/978-3-319-21626-3doiSubjects--Topical Terms:

661960
Chemistry, Physical and theoretical
--Computer simulation.

LC Class. No.: QD455.3.C64 / Q36 2015

Dewey Class. No.: 541.2

Quantum modeling of complex molecular systems
LDR:03796nmm a2200325 a 4500 001 2013031
003 DE-He213
005 20160420150851.0
006 m d
007 cr nn 008maaau
008 160518s2015 gw s 0 eng d
020 $a 9783319216263 $q (electronic bk.)
020 $a 9783319216256 $q (paper)
024 7 $a 10.1007/978-3-319-21626-3 $2 doi
035 $a 978-3-319-21626-3
040 $a GP $c GP
041 0 $a eng
050 4 $a QD455.3.C64 $b Q36 2015
072 7 $a PNRP $2 bicssc
072 7 $a SCI013050 $2 bisacsh
082 0 4 $a 541.2 $2 23
090 $a QD455.3.C64 $b Q1 2015
245 0 0 $a Quantum modeling of complex molecular systems $h [electronic resource] / $c edited by Jean-Louis Rivail, Manuel Ruiz-Lopez, Xavier Assfeld.
260 $a Cham : $b Springer International Publishing : $b Imprint: Springer, $c 2015.
300 $a ix, 523 p. : $b ill., digital ; $c 24 cm.
490 1 $a Challenges and advances in computational chemistry and physics ; $v v.21
505 0 $a 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.
520 $a 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.
650 0 $a Chemistry, Physical and theoretical $x Computer simulation. $3 661960
650 1 4 $a Chemistry. $3 516420
650 2 4 $a Theoretical and Computational Chemistry. $3 890863
650 2 4 $a Protein-Ligand Interactions. $3 1006101
650 2 4 $a Nanotechnology. $3 526235
650 2 4 $a Atomic, Molecular, Optical and Plasma Physics. $3 1074165
700 1 $a Rivail, Jean-Louis. $3 2162331
700 1 $a Ruiz-Lopez, Manuel. $3 2162332
700 1 $a Assfeld, Xavier. $3 2162333
710 2 $a SpringerLink (Online service) $3 836513
773 0 $t Springer eBooks
830 0 $a Challenges and advances in computational chemistry and physics ; $v v.11 $3 1622081
856 4 0 $u http://dx.doi.org/10.1007/978-3-319-21626-3
950 $a Chemistry and Materials Science (Springer-11644)