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Theoretical and Computational Chemistry

Working Paper

Identifying Coarse-Grained Representations for Electronic Predictions

Chun-I Wang, Charlie Maier, Nicholas Jackson

Version 1 posted 27 April 2023

228

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Physical Chemistry

Review

Bringing Quantum Mechanics to Coarse-Grained Soft Materials Modeling

Chun-I Wang, Nicholas Jackson

Version 1 posted 29 December 2022

344

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Physical Chemistry

Working Paper

Towards Chemotactic Supramolecular Nanoparticles: From Autonomous Surface Motion Following Specific Chemical Gradients to Multivalency-Controlled Disassembly

Chiara Lionello, Andrea Gardin, Annalisa Cardellini, Davide Bochicchio, Manisha Shivrayan, Ann Fernandez, S Thayumanavan, Giovanni M. Pavan

Version 1 posted 14 June 2021

344

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Can a Coarse-grained Water Model Capture the Key Physical Features of the Hydrophobic Effect?

Kuntal Ghosh, Timothy Loose, Gregory Voth

Version 2 posted 20 November 2023

567

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Theoretical and Computational Chemistry

Working Paper

Construction of Multi-Scale Dissipative Particle Dynamics (DPD) Models from other Coarse-Grained Models

Yinhan Wang, Rigoberto Hernandez

Version 1 posted 24 January 2024

196

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Theoretical and Computational Chemistry

Working Paper

OpenMSCG: A Software Tool for Bottom-up Coarse-graining

Yuxing Peng, Alexander J. Pak, Aleksander E. P. Durumeric, Patrick G. Sahrmann, Sriramvignesh Mani, Jaehyeok Jin, Timothy D. Loose, Jeriann R. Beiter, Gregory A. Voth

Version 1 posted 11 July 2023

489

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Structural Coarse-Graining via Multi-Objective Optimization with Differentiable Simulation

Zhenghao Wu, Tianhang Zhou

Version 2 posted 12 December 2023

308

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Nanoscience

Working Paper

Coarse-grained molecular models of the surface of hair

Erik Weiand, James P. Ewen, Peter H. Koenig, Yuri Roiter, Steven H. Page, Stefano Angioletti-Uberti, Daniele Dini

Version 1 posted 16 December 2021

479

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Theoretical and Computational Chemistry

Working Paper

Bypassing Backmapping: Coarse-Grained Electronic Property Distributions Using Heteroscedastic Gaussian Processes

Charlie Maier, Nicholas Jackson

Version 1 posted 30 May 2022

270

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Theoretical and Computational Chemistry

Working Paper

Chemically transferable electronic coarse graining for polythiophenes

Zheng Yu, Nicholas Jackson

Version 1 posted 21 June 2024

143

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Refine Search

17 results in Coarse-Graining in Keywords: Coarse-Graining

Identifying Coarse-Grained Representations for Electronic Predictions

Bringing Quantum Mechanics to Coarse-Grained Soft Materials Modeling

Towards Chemotactic Supramolecular Nanoparticles: From Autonomous Surface Motion Following Specific Chemical Gradients to Multivalency-Controlled Disassembly

Can a Coarse-grained Water Model Capture the Key Physical Features of the Hydrophobic Effect?

Construction of Multi-Scale Dissipative Particle Dynamics (DPD) Models from other Coarse-Grained Models

OpenMSCG: A Software Tool for Bottom-up Coarse-graining

Structural Coarse-Graining via Multi-Objective Optimization with Differentiable Simulation

Coarse-grained molecular models of the surface of hair

Bypassing Backmapping: Coarse-Grained Electronic Property Distributions Using Heteroscedastic Gaussian Processes

Chemically transferable electronic coarse graining for polythiophenes

17 results in Keywords: Coarse-Graining