Towards a machine learned thermodynamics: exploration of free energy landscapes in molecular fluids, biological systems and for gas storage and separation in metal–organic frameworks
Combined machine learning-molecular simulations protocols for the prediction and exploration of free energy surfaces.
Controlling the optical properties of boron subphthalocyanines and their analogues
This review summarizes how optical properties of cone-shaped subphthalocyanine chromophores can be tuned by substituents at axial and peripheral positions.
Visual self-assembly and stimuli-responsive materials based on recent phosphorescent platinum(II) complexes
Organoplatinum(II) complexes with various π-conjugated ligands exhibit intriguing luminescent properties and they are a promising candidate to construct smart luminescent materials in optical devices, chemical sensors, and bio-imaging.
Nanomaterials for molecular signal amplification in electrochemical nucleic acid biosensing: recent advances and future prospects for point-of-care diagnostics
This account reviews the major amplification strategies utilizing nanomaterials in electrochemical biosensing for robust and sensitive molecular diagnostics.
Macromolecular design strategies toward tailoring free volume in glassy polymers for high performance gas separation membranes
This review highlights recently reported novel macromolecular design strategies providing tailorable free volume for high performance gas separation membranes.
Shape factors in the binding of soft fluorescent nanoshuttles with target receptors
We predicted the binding of fluorescent nanoparticles with a target receptor through free-energy and ECD spectra simulations. In a stable binding complex, the ECD spectra of the binding monomer and the receptor binding pocket turn out to be superimposable.
Synthesis, self-assembly, and air-stable radical anions of unconventional 6,7-bis-nitrated N-annulated perylene diimides
Unusual 6,7-bis-nitrated N-annulated perylene diimides are reported which have stabilized frontier molecular orbitals. The highly stabilized LUMO enables the generation of air-stable radical anions.
Identification of bioprivileged molecules: expansion of a computational approach to broader molecular space
As interest in biobased chemicals grows, and their application space expands, computational tools to navigate molecule space as a complement to experimental approaches are imperative.
Naturally occurring polyphenols as building blocks for supramolecular liquid crystals – substitution pattern dominates mesomorphism
The use of naturally occuring polyphenols as hydrogen bond donors in supramolecular liquid crystals was investigated using alkylated azopyridines or stilbazoles as hydrogen bond acceptors.
Donor-free oligothiophene based dyes with di-anchor architecture for dye-sensitized solar cells
We report the synthesis and DSSCs of oligothiophenes with two anchoring groups that can adopt V- and U-shape conformations.
Designing bioinspired green nanosilicas using statistical and machine learning approaches
This is a first comparison of the sequential design of experiments strategy and global sensitivity analysis for nanomaterials, thus enabling sustainable product and process design in future.
Manipulating the interactions between the lipid bilayer and triblock Janus nanoparticles: insight from dissipative particle dynamics
The interplay between triblock Janus nanoparticles and the lipid bilayer can be controlled by regulating the arrangement of hydrophobic–hydrophilic patches in triblock Janus nanoparticles.
Quantitative prediction of charge regulation in oligopeptides
Charge regulation in the peptide Glu5–His5 as a model weak ampholyte: simulations predict deviations from the ideal ionization of free aminoacids, in quantitative agreement with experiments.
Design principles for the ultimate gas deliverable capacity material: nonporous to porous deformations without volume change
A rotating slit pore motif yields a non-porous to porous structural transition without a change in unit cell volume.
Recrystallization upon solvent vapor annealing and impact of polymer crystallinity on hole transport in poly(3-hexylthiophene):small molecule blends
This work demonstrates an impact of molecular architecture of aromatic diimides on crystal morphology and hole mobility in their blends with P3HT. The effect of solvent-vapor annealing on recrystallization of the blends is discussed in detail.
Data centric nanocomposites design via mixed-variable Bayesian optimization
Integrating experimental data with computational methods enables multicriteria design of nanocomposites using quantitative and qualitative design variables.
A multi-scale modeling and simulation study to investigate the effect of roughness of a surface on its self-cleaning performance
The importance of surface roughness on wettability is vital in developing novel techniques and materials for fabrication of self-cleaning coatings.
Increased binding of thiophene-based ligands to mercury(II) with water solubilizing functional groups
Ratiometric absorption and emission response to mercury(II) is observed for pyridyl-thiophene ligands with water-solubilizing groups that increase binding affinity and demonstrate thiophene–metal interactions.
Mining structure–property relationships in polymer nanocomposites using data driven finite element analysis and multi-task convolutional neural networks
In this paper, a data driven and deep learning approach for modeling structure–property relationship of polymer nanocomposites is demonstrated. This method is applicable to understand other material mechanisms and guide the design of material with targeted performance.
Competitive hydrogen bonding in supramolecular polymerizations of tribenzylbenzene-1,3,5-tricarboxamides
By combining experiments and molecular modelling we elucidate the role of competitive hydrogen bonding on the supramolecular behavior of tris(alkoxybenzyl)benzene-1,3,5-tricarboxamides.
Dendritic growth in a two-dimensional smectic E freely suspended film
The dendritic growth is observed in a freely suspended film of the SmE LC phase, following universal growth law of the L(t) ∼ tn, here n is ∼0.66.
Nanoparticles shape-specific emergent behaviour on liquid crystal droplets
Nanoparticles self-assembly on liquid crystal nano-droplets is investigated as a function of size, shape and chemical functionality.
Molecular simulations of analyte partitioning and diffusion in liquid crystal sensors
Molecular dynamics simulations predict the effect of analyte transport on the activation time of chemoresponsive liquid crystal sensors to improve sensor selectivity.
Charting the quantitative relationship between two-dimensional morphology parameters of polyamide membranes and synthesis conditions
We integrate TEM imaging with quantitative morphometry to study polyamide membranes synthesized with monomer concentrations systematically varied, to determine synthesis–morphology correlations.
Exploring the limits of adsorption-based CO2 capture using MOFs with PVSA – from molecular design to process economics
We have developed a simple adsorbent screening tool including process economics to evaluate adsorbents for post-combustion capture. 22 MOFs were evaluated for four difference scenarios, UTSA-16 performs inline with the benchmark zeolite 13X.
Computational screening for nested organic cage complexes
Computational simulations were used to screen 8712 combinations of porous organic cages for energetically favourable nested cage complexes.
Enumeration of de novo inorganic complexes for chemical discovery and machine learning
Enumerated, de novo transition metal complexes have unique spin state properties and accelerate machine learning model training.
About this collection
Welcome to our online rolling collection of the hottest work published in MSDE. Here we feature recent MSDE articles highlighted as HOT by the handling editor or our referees.
Congratulations to all the authors whose articles are featured.