Outputs (134)

Topological Analysis of Magnetically Induced Current Densities in Strong Magnetic Fields Using Stagnation Graphs (2021)
Journal Article

Stagnation graphs provide a useful tool to analyze the main topological features of the often complicated vector field associated with magnetically induced currents. Previously, these graphs have been constructed using response quantities appropriate... Read More about Topological Analysis of Magnetically Induced Current Densities in Strong Magnetic Fields Using Stagnation Graphs.

Unpicking vibration-vibration and vibration-torsion interactions in m-fluorotoluene (2021)
Journal Article

Two-dimensional laser-induced fluorescence (2D-LIF) spectra are reported for a set of features in the S1 ↔ S0 electronic spectrum of m-fluorotoluene. Two transitions previously assigned to fundamentals are reassigned in the present work. The main rea... Read More about Unpicking vibration-vibration and vibration-torsion interactions in m-fluorotoluene.

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package (2021)
Journal Article

This article summarizes technical advances contained in the fifth major release of the Q-Chem quantum chemistry program package, covering developments since 2015. A comprehensive library of exchange-correlation functionals, along with a suite of corr... Read More about Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package.

Diazophosphonates: Effective Surrogates for Diazoalkanes in Pyrazole Synthesis (2021)
Journal Article

Diazophosphonates, readily prepared from -ketophosphonates by oxidation of the corresponding hydrazones in batch or in flow, are useful partners in 1,3-dipolar cycloaddition reactions to alkynes to give N-H pyrazoles, including the first intramolecu... Read More about Diazophosphonates: Effective Surrogates for Diazoalkanes in Pyrazole Synthesis.

Blurring the Boundary between Homogenous and Heterogeneous Catalysis using Palladium Nanoclusters with Dynamic Surfaces (2021)
Journal Article

Using a magnetron sputtering approach that allows size-controlled formation of nanoclusters, we have created palladium nanoclusters that combine the features of both heterogeneous and homogeneous catalysts. Here we report the atomic structures and el... Read More about Blurring the Boundary between Homogenous and Heterogeneous Catalysis using Palladium Nanoclusters with Dynamic Surfaces.

Bespoke 3D-Printed Polydrug Implants Created via Microstructural Control of Oligomers (2021)
Journal Article

Controlling the microstructure of materials by means of phase separation is a versatile tool for optimizing material properties. Phase separation has been exploited to fabricate intricate microstructures in many fields including cell biology, tissue... Read More about Bespoke 3D-Printed Polydrug Implants Created via Microstructural Control of Oligomers.

Electrochemistry of redox-active molecules confined within narrow carbon nanotubes (2021)
Journal Article

Confinement of molecules within nanocontainers can be a powerful tool for controlling the states of guest-molecules, tuning properties of host-nanocontainers and triggering the emergence of synergistic properties within the host–guest systems. Among... Read More about Electrochemistry of redox-active molecules confined within narrow carbon nanotubes.

Self-Consistent Field Methods for Excited States in Strong Magnetic Fields: A Comparison Between Energy- and Variance-based Approaches (2021)
Journal Article

Self-consistent field methods for excited states offer an attractive low-cost route to study not only excitation energies but also properties of excited states. Here, we present the generalization of two self-consistent field methods, the maximum ove... Read More about Self-Consistent Field Methods for Excited States in Strong Magnetic Fields: A Comparison Between Energy- and Variance-based Approaches.

Effect of Excipients on Salt Disproportionation during Dissolution: A Novel Application of In Situ Raman Imaging (2021)
Journal Article

We have employed a bespoke setup combining confocal Raman microscopy and an ultraviolet–visible (UV–Vis) spectroscopy flow cell to investigate the effect of excipients on the disproportionation kinetics of Pioglitazone HCl (PioHCl) in tablets during... Read More about Effect of Excipients on Salt Disproportionation during Dissolution: A Novel Application of In Situ Raman Imaging.

Energy Platform for Directed Charge Transfer in the Cascade Z-Scheme Heterojunction: CO2 Photoreduction without a Cocatalyst (2021)
Journal Article

A universal strategy is developed to construct a cascade Z-Scheme system, in which an effective energy platform is the core to direct charge transfer and separation, blocking the unexpected type-II charge transfer pathway. The dimension-matched (001)... Read More about Energy Platform for Directed Charge Transfer in the Cascade Z-Scheme Heterojunction: CO2 Photoreduction without a Cocatalyst.