Unraveling Charging and Discharging Processes in Organic Radical-Based Electrodes: A Hierarchical Molecular and Quantum Mechanical Approach. [PDF]
ChemSusChemZens C, Shillito GE, Friebe C, Kupfer S.
europepmc +1 more source
Insights into the Electronic and Structural Properties of Cellulose and Amylose: A Comparative Force Field Study. [PDF]
J Phys Chem BMohammadi E, Lemkul JA.
europepmc +1 more source
Investigating the Design of ssPalmO-Derived Lipid Nanoparticles for mRNA Delivery Applications Using Molecular Dynamics Simulations. [PDF]
ACS OmegaBarange A, Luwang MN, Meena SK.
europepmc +1 more source
Prediction and elucidation of cellulose solubility in ionic liquids under high pressure using all-atom molecular dynamics simulations. [PDF]
RSC AdvKikuchi K +5 more
europepmc +1 more source
Bayesian Optimization for High-Dimensional Coarse-Grained Model Parameterization: A Case Study on Pebax Polymer. [PDF]
J Chem Theory ComputMartins CA +5 more
europepmc +1 more source
Chiral Matching between Nucleic Acids and Polypeptides Facilitates Liquid-Liquid Phase Separation. [PDF]
J Phys Chem LettPokhrel P +7 more
europepmc +1 more source
Molecular-Scale Insights into the Interactions between Perfluoroalkyl Substances and Polyethylene. [PDF]
J Phys Chem BThomaz DF, Lima ERA, Vernin NS.
europepmc +1 more source
Unphysical Structure Collapse in Quantum Mechanics Calculations With Continuum Solvation. [PDF]
ChemphyschemGöller AH, Tshitenge DT.
europepmc +1 more source
pH-dependent structural dynamics of neuropeptide Y in aqueous solution. [PDF]
PLoS OneNguyen HT +3 more
europepmc +1 more source
Unraveling Torsional Preferences: Comparative Analysis of Torsion Motif Torsional-Angle Distributions across Different Environments. [PDF]
J Chem Inf ModelBraun J +4 more
europepmc +1 more source