Dynamically polarizable force fields for surface simulations via multi-output classification neural networks
- Nicodemo Di Pasquale
- Joshua D. Elliott
- et al.
- 2021
- JCTC
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29 results at JCTC
Improved Accuracy on Noisy Devices by Nonunitary Variational Quantum Eigensolver for Chemistry Applications
- Francesco Benfenati
- Guglielmo Mazzola
- et al.
- 2021
- JCTC
Membrane Binding of Antimicrobial Peptides Is Modulated by Lipid Charge Modification
- Patrick W. Simcock
- Maike Bublitz
- et al.
- 2021
- JCTC
The Role of Chemical Heterogeneity in Surfactant Adsorption at Solid-Liquid Interfaces
- Jason Klebes
- Sophie Finnigan
- et al.
- 2020
- JCTC
Reducing Qubit Requirements for Quantum Simulations Using Molecular Point Group Symmetries
- Kanav Setia
- Richard Chen
- et al.
- 2020
- JCTC
Efficient Algorithm for the Topological Characterization of Worm-like and Branched Micelle Structures from Simulations
- Breanndan O. Conchuir
- Kirk Gardner
- et al.
- 2020
- JCTC
Gauge Fixing for Heat-Transport Simulations
- Aris Marcolongo
- Loris Ercole
- et al.
- 2020
- JCTC
Semiempirical Molecular Dynamics (SEMD) I: Midpoint-Based Parallel Sparse Matrix-Matrix Multiplication Algorithm for Matrices with Decay
- Valéry Weber
- Teodoro Laino
- et al.
- 2015
- JCTC
Characterizing and understanding divalent adsorbates on carbon nanotubes with ab initio and classical approaches: Size, chirality, and coverage effects
- Jaap M H. Kroes
- Fabio Pietrucci
- et al.
- 2014
- JCTC
Path integral coarse-graining replica exchange method for enhanced sampling
- Yuxing Peng
- Zhen Cao
- et al.
- 2014
- JCTC