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Blaschke et al (2024) - Efficient approximate screening techniques for...
Data related to Blaschke, S., Kitsaras, M.-P. & Stopkowicz, S (2024): Phys. Chem. Chem. Phys. 26, 28828-28848. -
Publication: Zhang et al (2024) - Cholesky Decomposition-Based...
Data related to Zhang, C., Lipparini, F, Stopkowicz, S., Gauss & J., Cheng (2024): J. Chem. Theory Comput. 20, 787-798. Doi: 10.1021/acs.jctc.3c01236 -
Publication: Nottoli et al (2023) - A novel coupled-cluster singles and...
Data related to the publication -
Publication: Liang et al (2026) - Bottom-Up Synthesis of Molecular...
Simulation data and codes related to publication Liang et al (2026), Nature 655, 102. -
Publication: Veloza-Diaz et al (2025) - A kinetic model to simulate charge...
This repository contains the data and scripts necessary to reproduce the results presented in the manuscript "A kinetic model to simulate charge flow through an electro-chemical... -
Publication: Banerjee et al (2022) - Finite-size scaling and thermodynamics...
Data for: Finite-size scaling and thermodynamics of model supercooled liquids: long-range concentration fluctuations and the role of attractive interactions Available here:... -
Publication: Duenas-Herrera et al (2025) - Chemical potentials of...
In this folder, you can find the raw data reported in: https://doi.org/10.1063/5.0326808 -
Publication: Sevilla et al (2025) on Grand Canonical AdResS
Data related to Sevilla et al (2025), Density fluctuations, solvation thermodynamics, and coexistence curves in grand canonical mo-lecular dynamics simulations.... -
Publication: Scherer et al (2024) - Predicting molecular ordering in...
Data related to publication -
Publication: Mahajan et al (2025) - Pressure-induced pKa variations...
Data, input files, force field parameters -
Publication: Mandalaparthy, van der Vegt (2025) - A generic model for...
Data, input files and force field parameters