Joaquin Klug

4PUBLICATIONS
8CO-AUTHORS
Elemental semiconductorsTheory and design of materialsCondensed matter modelling and density functional theoryFunctional materials
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Publications (4)

|Jun 30, 2025
Machine Learning Force Field Predictions of Structural and Dynamical Properties in HOPG Defects and the HOPG-Water Interface with Electronic Structure Analysis.

Mary T Ajide, Parisa Naeiji, Joaquín Klug

|Jul 03, 2024
Computational predictions of cocrystal formation: A benchmark study of 28 assemblies comparing five methods from high-throughput to advanced models.

Robert Fox, Joaquin Klug, Damien Thompson

|Jan 17, 2024
Membrane Binding Strength vs Pore Formation Cost─What Drives the Membrane Permeation of Nanoparticles Coated with Cell-Penetrating Peptides?

Joaquín Klug, María Victoria Berberián, Jesús M López Martí

|Mar 31, 2023
Decoding Supramolecular Packing Patterns from Computed Anisotropic Deformability Maps of Molecular Crystals.

Reabetswe R Zwane, Joaquin Klug, Sarah Guerin

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Frequent Collaborators

2 joint publications

Damien Thompson

1 joint publications

Reabetswe R Zwane

1 joint publications

Sarah Guerin

1 joint publications

Mario G Del Pópolo