Search

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

261

Downloads

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

472

Downloads

Physical Chemistry

Review

Bringing Quantum Mechanics to Coarse-Grained Soft Materials Modeling

Chun-I Wang, Nicholas Jackson

Version 1 posted 29 December 2022

331

Downloads

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

471

Downloads

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

536

Downloads

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

171

Downloads

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

202

Downloads

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

327

Downloads

1

Citations

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

346

Downloads

Physical Chemistry

Working Paper

Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations of PEG-water mixtures

Simon Gravelle, David Beyer, Mariano Brito, Alexander Schlaich, Christian Holm

Version 4 posted 02 June 2023

709

Downloads

Refine Search

17 results in coarse-graining in Keywords: coarse-graining

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

Coarse-grained molecular models of the surface of hair

Bringing Quantum Mechanics to Coarse-Grained Soft Materials Modeling

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

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

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

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

Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations of PEG-water mixtures

17 results in Keywords: coarse-graining