Advances and challenges for experiment and theory for multi-electron multi-proton transfer at electrified solid–liquid interfaces
Understanding microscopic mechanism of multi-electron multi-proton transfer reactions at complexed systems is important for advancing electrochemistry-oriented science in the 21st century.
Theoretical model for predicting thermoelectric properties of tin chalcogenides
Accelerated prediction of thermoelectric properties by a simple theoretical modelling.
Orientational ordering in heteroepitaxial water ice on metal surfaces
Sum frequency generation spectroscopy uncovers the orientational ordering in crystalline ice films of water grown on Pt(111) and Rh(111).
Enzyme-based optical biosensors for organophosphate class of pesticide detection
A systematic review of enzyme based optical detection schemes for the detection and analysis of organophosphate pesticides has been presented.
Towards sustainable and efficient p-type metal oxide semiconductor materials in dye-sensitised photocathodes for solar energy conversion
In order to meet the ever-growing global energy demand for affordable and clean energy, it is essential to provide this energy by renewable resources and consider the eco-efficiency of the production and abundance of the utilised materials.
Quantum electrocatalysts: theoretical picture, electrochemical kinetic isotope effect analysis, and conjecture to understand microscopic mechanisms
The fundamental aspects of quantum electrocatalysts are discussed together with the newly developed electrochemical kinetic isotope effect (EC-KIE) approach.
Cold and controlled chemical reaction dynamics
State-to-state chemical reaction dynamics, with complete control over the reaction parameters, offers unparalleled insight into fundamental reactivity.
A new horizon for vibrational circular dichroism spectroscopy: a challenge for supramolecular chirality
The development of the solid state and time-step VCD methods opened a new horizon to reveal the mechanism of chirality amplification from microscopic to supramolecular scales.
Designing water splitting catalysts using rules of thumb: advantages, dangers and alternatives
Breaking the OH–OOH scaling relation does not necessarily enhance water splitting electrocatalysis. Seeking “electrocatalytic symmetry” is a suitable alternative.
A rotational study of the AlaAla dipeptide
Herein, we present the first rotational study of the AlaAla dipeptide, brought into the gas phase by laser ablation.
Elucidation of distinct fluorescence and room-temperature phosphorescence of organic polymorphs from benzophenone–borate derivatives
The RTP property of polymorphisms present the different emission derive from the same molecule embed in different intermolecular packings.
Benchmarking a new segmented K-band chirped-pulse microwave spectrometer and its application to the conformationally rich amino alcohol isoleucinol
Isoleucinol, a potential precursor to the essential α-amino acid isoleucine, has been studied using microwave spectroscopy from 2–26 GHz, with the measurements between 18–26 GHz taking place on a newly designed spectrometer.
The one-electron self-interaction error in 74 density functional approximations: a case study on hydrogenic mono- and dinuclear systems
The one-electron self-interaction error (SIE) is analysed for 74 Density Functional Theory (DFT) approximations in a series of novel one-electron model systems revealing new aspects of the SIE that should be considered in future DFT developments.
Improving phase-transfer catalysis by enhancing non-covalent interactions
A theoretical study of the interactions established between an alkaloid quinine-derived PTC and different anions of interest was performed. Ion pairing competes with an intermolecular hydrogen bond between the PT counteranion and potential HB donors.
A molecular perspective on Tully models for nonadiabatic dynamics
We present a series of standardized molecular tests for nonadiabatic dynamics, reminiscent of the one-dimensional Tully models proposed in 1990.
Statistical field theory of ion–molecular solutions
Schematic representation of the multipolar molecule surrounded by salt ions in a dielectric solvent medium.
Strong stretching theory for pH-responsive polyelectrolyte brushes in large salt concentrations
In this paper, we develop a theory for describing the thermodynamics, configuration, and electrostatics of strongly-stretched, pH-responsive polyelectrolyte (PE) brushes in the presence of large salt concentrations.
The impact of reaction rate on the formation of flow-driven confined precipitate patterns
The evolution of different confined precipitation patterns is determined by the ratio of the chemical and hydrodynamic time scales.
Wetting state transition of a liquid gallium drop at the nanoscale
Wetting state transition regulated by surface roughness has increasing importance for its wide applications.
Mixed uranyl and neptunyl cation–cation interaction-driven clusters: structures, energetic stability, and nuclear quadrupole interactions
We present a quantum-chemical study of mixed CCI clusters, their structures, energetic stability, and nuclear quadrupole interactions.
Direct imaging of direction-controlled molecular rotational wave packets created by a polarization-skewed double-pulse
High-resolution molecular movies of direction-controlled rotational wave packets are reported, providing insights into the creation process and detailed dynamics of wave packets.
The modifying effect of supramolecular gel fibres on the diffusion of paracetamol and ibuprofen sodium on the picosecond timescale
Quasi-elastic neutron spectroscopy reveals that model drug molecules diffuse faster in a supramolecular gel than in solution.
Computational insights into the strain effect on the electrocatalytic reduction of CO2 to CO on Pd surfaces
Electroreduction of CO2 to CO was investigated using DFT and microkinetic modeling on strained Pd surfaces with adsorbate–adsorbate interactions included.
Insulin-induced conformational transition of fluorescent copolymers: a perspective of self-assembly between protein and micellar solutions of smart copolymers
Synthesizing and understanding phase transition behavior of novel block copolymers is very crucial for fabricating next generation of smart materials with foreseeable applications.
Effect of the supramolecular interactions on the nanostructure of halloysite/biopolymer hybrids: a comprehensive study by SANS, fluorescence correlation spectroscopy and electric birefringence
Supramolecular interactions affect the nanostructure of composites based on halloysite nanotubes and differently charged biopolymers.
Understanding molecular surface doping of large bandgap organic semiconductors and overcoming the contact/access resistance in organic field-effect transistors
Performance improvement of large bandgap organic semiconductor transistors by surface-doping through a trap filling process.
Mechanistic study of hydrazine decomposition on Ir(111)
Theory–experiment evidence of continuous hydrogen generation upon N–N splitting and NH2 assisted dehydrogenation of N2H4 catalysed by metallic Ir(111) catalyst.