Screen LibraryQuantum modeling of complex molecular 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 computatio...
Saved in:
| Group Author: | ; ; |
|---|---|
| Published: |
Springer,
|
| Publisher Address: | Cham : |
| Publication Dates: | [2015] |
| Literature type: | Book |
| Language: | English |
| Series: |
Challenges and advances in computational chemistry and physics ;
volume 21 |
| Subjects: | |
| 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 r |
| Carrier Form: | ix, 523 pages : illustrations (some color), forms ; 24 cm. |
| Bibliography: | Includes bibliographical references and index. |
| ISBN: |
9783319216256 (print) : 3319216252 (print) |
| Index Number: | QD455 |
| CLC: | O64-39 |
| Call Number: | O64-39/Q18 |
| Contents: | 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 - |