Practical Aspects of Computational Chemistry Methods, Concepts and Applications /
"Practical Aspects of Computational Chemistry" presents contributions on a range of aspects of Computational Chemistry applied to a variety of research fields. The chapters focus on recent theoretical developments which have been used to investigate structures and properties of large syste...
| Συγγραφή απο Οργανισμό/Αρχή: | |
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| Άλλοι συγγραφείς: | , |
| Μορφή: | Ηλεκτρονική πηγή Ηλ. βιβλίο |
| Γλώσσα: | English |
| Έκδοση: |
Dordrecht :
Springer Netherlands,
2010.
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| Θέματα: | |
| Διαθέσιμο Online: | Full Text via HEAL-Link |
Πίνακας περιεχομένων:
- Efficient and Accurate Electron Propagator Methods and Algorithms
- Properties of Excited States of Molecules in Solution Described with Continuum Solvation Models
- Chirality and Chiral Recognition
- Multiscale Modeling: A Review
- Challenging the Multiple Minima Problem: Example of Protein Folding
- An Overview of ?-Hole Bonding, an Important and Widely-Occurring Noncovalent Interaction
- ?-Bond Prevents Short ?-Bonds: A Detailed Theoretical Study on the Compounds of Main Group and Transition Metal Complexes
- QSAR Models for Regulatory Purposes: Experiences and Perspectives
- Quantitative Structure–Activity Relationships (QSARs) in the European REACH System: Could These Approaches be Applied to Nanomaterials?
- Structure–Activity Relationships in Nitro-Aromatic Compounds
- Molecular Modeling as an Auxiliary Method in Solving Crystal Structures Based on Diffraction Techniques
- Dihydrogen Bonds: Novel Feature of Hydrogen Bond Interactions
- Catalytic Decomposition of Organophosphorus Compounds
- Toward Understanding of Hydrogen Storage in Single-Walled Carbon Nanotubes by Investigations of Chemisorption Mechanism
- Quantum Monte Carlo for Electronic Structure
- Sequential Monte Carlo and Quantum Mechanics Calculation of the Static Dielectric Constant of Liquid Argon
- CO2(aq) Parameterization Through Free Energy Perturbation/Monte Carlo Simulations for Use in CO2 Sequestration
- Free Energy Perturbation Monte Carlo Simulations of Salt Influences on Aqueous Freezing Point Depression
- The Potential Energy Shape for the Proton Motion in Protonated Naphthalene Proton Sponges (DMAN-s) and its Manifestations
- Nucleic Acid Base Complexes: Elucidation of the Physical Origins of Their Stability
- Conformational Flexibility of Pyrimidine Ring in Nucleic Acid Bases
- DNA Lesions Caused by ROS and RNOS: A Review of Interactions and Reactions Involving Guanine
- Stability and Structures of the DNA Base Tetrads: A Role of Metal Ions.
