LigParGen web server: an automatic OPLS-AA parameter generator for organic ligands

• Nonmonotonic Screening and Solvation Dynamics of the Electrical Double Layer in Concentrated Lithium Salt Electrolytes

  2026 Nature Communications article Engineering Advancements in Battery Materials Open access

  0

  citations
• Computational Modeling and Self-Assembly Synthesis of Borazine-Based Free-Standing Molecular-Thin Films

  2026 Langmuir article Materials Science Boron and Carbon Nanomaterials Research Open access

  1

  citations
• Sequential EXtreme Gradient Boosting-Based Descriptor Reduction for Size Prediction of Zwitterionic Polymer-Based Nanoparticles

  2025 ACS Omega article Materials Science Machine Learning in Materials Science Open access

  1

  citations
• Influence of Ionic Liquid Film Thickness and Flow Rate on Macrocyclization Efficiency and Selectivity in Supported Ionic Liquid‐Liquid Phase Catalysis

  2024 Chemistry - A European Journal article Chemistry N-Heterocyclic Carbenes in Organic and Inorganic Chemistry Open access

  2

  citations
• Understanding the Mid-Infrared Spectra of Protic Ionic Liquids by Density Functional Theory

  2024 The Journal of Physical Chemistry B article Chemical Engineering Ionic liquids properties and applications Open access

  10

  citations
• Hybrid-DFT Molecular Dynamics Simulations of Photocatalytic Water Oxidation in a [Ru-bda]–Dye Complex

  2024 The Journal of Physical Chemistry C article Energy TiO2 Photocatalysis and Solar Cells Open access

  2

  citations
• Memprot.GPCR-ModSim: modelling and simulation of membrane proteins in a nutshell

  2024 Bioinformatics article Biochemistry, Genetics and Molecular Biology Receptor Mechanisms and Signaling Open access

  5

  citations
• Effect of SARA fractions on the physical, structural and dynamic properties of bitumen using molecular dynamics simulation

  2023 Construction and Building Materials article Engineering Asphalt Pavement Performance Evaluation

  22

  citations
• Freestanding non-covalent thin films of the propeller-shaped polycyclic aromatic hydrocarbon decacyclene

  2022 Nature Communications article Engineering Surface Chemistry and Catalysis Open access

  15

  citations
• Research on the phase structure of Styrene-Butadiene-Styrene modified asphalt based on molecular dynamics

  2022 Construction and Building Materials article Engineering Asphalt Pavement Performance Evaluation

  34

  citations

10 results