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M Scott Shell

7PUBLICATIONS

18CO-AUTHORS

Theoretical quantum chemistryComputational methods in fluid flow, heat and mass transfer (incl. computational fluid dynamics)Statistical mechanics in chemistryEcohydrologyBioinformatic methods development

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Publications (7)

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|Sep 09, 2021

A microcanonical approach to temperature-transferable coarse-grained models using the relative entropy.

Evan Pretti, M Scott Shell

|Oct 23, 2020

Learning composition-transferable coarse-grained models: Designing external potential ensembles to maximize thermodynamic information.

Kevin Shen, Nicholas Sherck, My Nguyen

|Oct 22, 2020

Extrapolation and interpolation strategies for efficiently estimating structural observables as a function of temperature and density.

Jacob I Monroe, Harold W Hatch, Nathan A Mahynski

|Sep 08, 2019

Decoding signatures of structure, bulk thermodynamics, and solvation in three-body angle distributions of rigid water models.

Jacob I Monroe, M Scott Shell

|Aug 03, 2019

A hybrid, bottom-up, structurally accurate, Go¯-like coarse-grained protein model.

Tanmoy Sanyal, Jeetain Mittal, M Scott Shell

|Dec 04, 2018

Erratum: "Evaporation-induced assembly of colloidal crystals" [J. Chem. Phys. 149, 094901 (2018)].

Michael P Howard, Wesley F Reinhart, Tanmoy Sanyal

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Frequent Collaborators

2 joint publications

Michael P Howard

2 joint publications

Wesley F Reinhart

2 joint publications

Arash Nikoubashman

2 joint publications

Athanassios Z Panagiotopoulos

2 joint publications

Jacob I Monroe

1 joint publications

Tanmoy Sanyal

1 joint publications

Jeetain Mittal

1 joint publications

Harold W Hatch

1 joint publications

Nathan A Mahynski

1 joint publications

Kevin Shen

Frequent Collaborators

2 joint publications

Michael P Howard

2 joint publications

Wesley F Reinhart

2 joint publications

Arash Nikoubashman

2 joint publications

Athanassios Z Panagiotopoulos

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