From Quantum Mechanics to Force Fields: A Topical Collection from Theoretical Chemistry Accounts

Book Overview

CL&P: A generic and systematic force field for ionic liquids modeling.- Optimization of the Explicit Polarization (X-Pol) Potential using a Hybrid Density Functional.- A coarse-grained model for ? -D-glucose based on force matching.- A Distributed Point Polarizable Force Field for Carbon Dioxide.- The polarizing forces of water.- How Polarization Damping Affects Ion Solvation Dynamics.- Analytic gradient and molecular dynamics simulations using the fragment molecular orbital method with effective potentials.- Recent Applications and Developments of Charge Equilibration Force Fields for Modeling Dynamical Charges in Classical Molecular Dynamics Simulations.- Towards accurate solvation dynamics of lanthanides and actinides in water using polarizable force fields: from gas phase energetics to hydration free energies.- Polarisable multipolar electrostatics from the machine learning method Kriging: an application to alanine.- Automation of AMOEBA polarizable force field parameterization for small molecules.- Including many-body effects in models for ionic liquids.- Polarization effects in protein-ligand calculations extend farther than the actual induction energy.- Achieving fast convergence of ab initio free energy perturbation calculations with the adaptive force matching method.- Density-functional expansion methods: Grand challenges.

• Format: Paperback
• Language: English
• ISBN: 3662511754
• ISBN13: 9783662511756
• Release Date: August 2016
• Publisher: Springer
• Length: 204 Pages
• Weight: 1.08 lbs.
• Dimensions: 0.5" x 8.3" x 11.0"