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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

357

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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

374

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Theoretical and Computational Chemistry

Working Paper

Accessing the Electronic Structure of Liquid Crystalline Semiconductors with Bottom-Up Electronic Coarse-Graining

Chun-I Wang, Charlie Maier, Nicholas Jackson

Version 1 posted 18 December 2023

231

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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

532

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1

Citations

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

287

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Physical Chemistry

Working Paper

Effects of Surfactant Adsorption on the Wettability and Friction of Biomimetic Surfaces

Erik Weiand, Francisco Rodriguez-Ropero, Yuri Roiter, Peter H. König, Stefano Angioletti-Uberti, Daniele Dini, James P. Ewen

Version 1 posted 02 June 2023

414

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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

384

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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

628

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Materials Science

Working Paper

Supramolecular Semiconductivity through Emerging Ionic Gates in Ion-Nanoparticle Superlattices

Chiara Lionello, Claudio Perego, Andrea Gardin, Rafal Klajn, Giovanni M. Pavan

Version 1 posted 28 July 2022

355

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1

Citations

Physical Chemistry

Working Paper

Martini 3 Coarse-Grained Force Field: Small Molecules

Riccardo Alessandri, Jonathan Barnoud, Anders S. Gertsen, Ilias Patmanidis, Alex H. de Vries, Paulo C. T. Souza, Siewert J. Marrink

Version 1 posted 19 July 2021

5,397

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19 results in coarse-graining in Keywords: coarse-graining

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

Bringing Quantum Mechanics to Coarse-Grained Soft Materials Modeling

Accessing the Electronic Structure of Liquid Crystalline Semiconductors with Bottom-Up Electronic Coarse-Graining

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

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

Effects of Surfactant Adsorption on the Wettability and Friction of Biomimetic Surfaces

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?

Supramolecular Semiconductivity through Emerging Ionic Gates in Ion-Nanoparticle Superlattices

Martini 3 Coarse-Grained Force Field: Small Molecules

19 results in Keywords: coarse-graining