Show simple item record

dc.contributor.advisorHerbert, John
dc.creatorAlbrecht, Benjamin
dc.descriptionMathematical and Physical Sciences: 3rd Place (The Ohio State University Denman Undergraduate Research Forum)en_US
dc.description.abstractIn quantum chemistry, molecular characteristics, such as energy, vibrational frequency, and geometry, are predicted and modeled using computational chemistry software. In computing these characteristics, calculations can become cumbersome for increasing orders of accuracy or system size. Thus affordability of calculation times has become the largest constraint in quantum chemistry. With no all-encompassing optimal computational method for calculating molecular characteristics, methods have to be chosen depending on the molecular property of interest, the environment of the species, and the desired accuracy of the result. Here, the ability of various state of the art implicit solvent models, known as polarizable continuum models (PCMs), are benchmarked in their ability to accurately and efficiently compute solvation energies. With the collected benchmark data, it can be determined what empirical or physically motivated corrections can be implemented to effectively reduce solvation energy errors in PCMs, potentially expanding the accuracy and timescale efficiency in computing solvation energies in macromolecular systems.en_US
dc.description.sponsorshipNational Science Foundationen_US
dc.description.sponsorshipDept. of Energy, Office of Basic Energy Sciencesen_US
dc.description.sponsorshipThe Ohio Supercomputer Centeren_US
dc.relation.ispartofseries2013 Richard J. and Martha D. Denman Undergraduate Research Forum. 18then_US
dc.subjectSolvation Modelen_US
dc.subjectQuantum Mechanicsen_US
dc.subjectPolarizable Continuum Modelen_US
dc.subjectMolecular Propertiesen_US
dc.subjectApparent Surface Chargeen_US
dc.titleBenchmarking Polarizable Continuum Models For Macromolecular Analysisen_US
dc.rights.ccAttribution-NonCommercial 3.0 United Statesen_US
dc.description.academicmajorAcademic Major: Chemistryen_US
dc.description.academicmajorAcademic Major: Physicsen_US

Files in this item


Items in Knowledge Bank are protected by copyright, with all rights reserved, unless otherwise indicated.

This item appears in the following Collection(s)

Show simple item record

Attribution-NonCommercial 3.0 United States
Except where otherwise noted, this item's license is described as Attribution-NonCommercial 3.0 United States