Research Archive

Dynamical transition orbitals: A particle-hole description in real-time TDDFT dynamics

We expand the concept of natural transition orbitals in the context of real-time time-dependent density functional theory (RT-TDDFT) and show its application in practical calculations.

Nitric Oxide-Releasing Hyaluronic Acid as an Antibacterial Agent for Wound Therapy

Carboxylic acid groups of HA (6 and 90 kDa) were chemically modified with a series of alkylamines via carbodiimide chemistry to provide secondary amines for subsequent N-diazeniumdiolate NO donor formation.

When Do Polyelectrolytes Entangle?

We develop an approach based on the scaling relationship between the solution correlation length ξ = lgν/B and the number of monomers per correlation blob g for polymers with the monomer projection length l.

Bottlebrushes and Combs with Bimodal Distribution of the Side Chains Diagram of States and Scattering Function

We use a combination of scaling analysis, random phase approximation (RPA) calculations, and coarse-grained molecular dynamics (MD) simulations to elucidate properties of graft polymers with a bimodal distribution of side chains in a melt.

Theranostic Activity of Nitric Oxide-Releasing Carbon Quantum Dots

A fluorescence microscopy study demonstrated the utility of these NO-releasing CQDs as dual NO-releasing and bioimaging probes.

Multiple Classes of Antimicrobial Peptides in Amaranthus tricolor Revealed by Prediction, Proteomics, and Mass Spectrometric Characterization

Herein, Amaranthus tricolor aerial tissue was profiled via MS-based proteomics/peptidomics, identifying AMPs predicted in silico. Bottom-up proteomics identified seven novel peptides spanning three AMP classes including lipid transfer proteins, snakins, and a defensin.

Role of Axial Ligation in Gating the Reactivity of Dimethylplatinum(III) Diimine Radical Cations

Through this mechanistic analysis, we show that the one-electron oxidation of (bpy)PtII(CH3)2 generates a highly reactive, 15-electron PtIII radical cation and identify three reaction pathways that can follow this oxidation: radical–substrate dimerization, radical–radical dimerization, and oxidative disproportionation.

Redox-Induced Structural Reorganization Dictates Kinetics of Cobalt(III) Hydride Formation via Proton-Coupled Electron Transfer

These experiments reveal the details of the reaction mechanism: reduction of the Co(III) species is followed by dissociation of the bound acetonitrile ligand, subsequent reduction of the unligated Co(II) species to form a Co(I) species is followed by protonation, which occurs at the Cp ring, followed by tautomerization to generate the stable Co(III)-hydride product [HCoCp(dxpe)]+.

Milled Dry Ice as a C1 Source for the Carboxylation of Aryl Halides

Here we showcase the use of milled dry ice as a method to promote the availability of CO2 in a reaction solution, permitting practical synthesis of arylcarboxylic acids.

Temperature and Solvent Effects on H-2 Splitting and Hydricity: Ramifications on CO2 Hydrogenation by a Rhenium Pincer Catalyst

Reported here are thermochemical and kinetic analyses of a new pincer-ligated rhenium complex (tBuPOCOP)Re(CO)2 (tBuPOCOP = 2,6-bis(di-tert-butylphosphinito)phenyl) that catalyzes CO2 hydrogenation to formate with faster rates at lower temperatures.

Mimicking Biological Recognition: Lessons in Binding Hydrophilic Guests in Water

This Review highlights strategies that have been developed in the field of supramolecular chemistry to selectively and non-covalently bind three classes of biologically relevant molecules: nucleotides, carbohydrates, and amino acids.

The intracellular environment affects protein–protein interactions

We quantified the stability of a model protein complex, the A34F GB1 homodimer, in buffer, Escherichia coli cells and Xenopus laevis oocytes. The complex is more stable in cells than in buffer and more stable in oocytes than E. coli.