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  • Open Daily: 10am - 10pm
    Alley-side Pickup: 10am - 7pm

    3038 Hennepin Ave Minneapolis, MN
    612-822-4611

Open Daily: 10am - 10pm | Alley-side Pickup: 10am - 7pm
3038 Hennepin Ave Minneapolis, MN
612-822-4611
From Quantum Mechanics to Force Fields: A Topical Collection from Theoretical Chemistry Accounts

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

Piquemal, Jean-Philip
Jordan, Kenneth D.

Paperback

Series: Highlights in Theoretical Chemistry, Book 3

ChemistryPhysics

ISBN10: 3662511754
ISBN13: 9783662511756
Publisher: Springer Nature
Published: Aug 23 2016
Pages: 204
Weight: 1.08
Height: 0.45 Width: 8.25 Depth: 11.00
Language: English
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 Î -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.

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