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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

163

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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

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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

208

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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

376

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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

385

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1

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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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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

Theoretical and Computational Chemistry

Working Paper

Neural potentials of proteins extrapolate beyond training data

Geemi P. Wellawatte, Glen M. Hocky, Andrew D. White

Version 3 posted 04 May 2023

1,102

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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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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

251

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Refine Search

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

Chemically transferable electronic coarse graining for polythiophenes

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

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

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

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

Supramolecular Semiconductivity through Emerging Ionic Gates in Ion-Nanoparticle Superlattices

Neural potentials of proteins extrapolate beyond training data

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

Identifying Coarse-Grained Representations for Electronic Predictions

19 results in Keywords: coarse-graining