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- Mar 9, 2023
Free charge photogeneration in a single component high photovoltaic efficiency organic semiconductor
Michael B. Price, et al. Nature Communications, 2022, 13(2827)- Publication
- Mar 9, 2023
QC and MD Modelling for Predicting the Electrochemical Stability Window of Electrolytes: New Estimating Algorithm
Yuri A. Dobrovolsky, et al. Batteries, 2022, 8(292)- Publication
- Mar 9, 2023
Algorithm for Theoretical Assessment of the Electrochemical Stability of Electrolytes in Lithium-Ion Batteries by the Example of LiBF4 in the EC/DMC Mixture
S. S. Borisevich, et al. Russian Journal of Electrochemistry, 2022, 58, 1008-1019- Publication
- Mar 9, 2023
A molecular dynamics (MD) simulation of the solubility behaviours of cellulose in aqueous cuprammonium hydroxide solution
Lamiae. Bourassi, et al. Materials Today: Proceedings, 2022, 72(7), 3882-3889- Publication
- Mar 8, 2023
Pyrene-based chalcones as functional materials for organic electronics application
Sneha Kagatikar, et al. Materials Chemistry and Physics, 2022, 293, 126839- Publication
- Mar 7, 2023
Highly efficient implementation of the analytical gradients of pseudospectral time-dependent density functional theory
Yixiang Cao, et al. The Journal of Chemical Physics, 2021, 155- Publication
- Mar 7, 2023
Polycyanurates via Molecular Dynamics: In Situ Crosslinking from Di(Cyanate Ester) Resins and Model Validation through Comparison to Experiment
Levi M. J. Moore, et al. Macromolecules, 2021, 54(13), 6275-6284- Publication
- Jan 31, 2023
Effect of artificial sweetener saccharin on lysozyme aggregation: A combined spectroscopic and in silico approach
Rushali Dudure, et al. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2023, 290, 1386-1425- Publication
- Jan 31, 2023
Shearing Friction Behaviour of Synthetic Polymers Compared to a Functionalized Polysaccharide on Biomimetic Surfaces: Models for the Prediction of Performance of Eco-designed Formulations
Benjamin J. Coscia, et al. Phys. Chem. Chem. Phys., 2023, 1768-1780- Publication
- Sep 26, 2022
Universal Cure-Induced Shrinkage Model Applied to an Epoxy Amine as a Method to Optimize Composite Processing Time, Shrinkage, and Residual Stress
Masihullah Jabarulla Khan, et al. Industrial & Engineering Chemistry Research, 2022, 61(36), 13364-13374- Publication
- Sep 26, 2022
Role of Ionic Liquid in Asphaltene Dissolution: A Combined Experimental and Molecular Dynamics Study
Anoop Kishore Vatti, et al. Energy Fuels, 2022, 36(16), 9111-9120- Publication
- Sep 26, 2022
Through-Bond-Driven Through-Space Interactions in a Fullerene C60 Noncovalent Dyad: An Unusual Strong Binding between Spherical and Planar ‘ Electron Clouds and Culmination of Dyadic Fractals
Mohd Athar and Archita Patnaik, The Journal of Physical Chemistry A, 2022, 126(23), 3629-3641
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