Similar Publications

A protocol for the investigation of the intramolecular vibrational energy redistribution problem: the isomerization of nitrous acid as a case of study.

Phys Chem Chem Phys

January 2025

Institute of Chemistry, Department of Fundamental Chemistry, University of São Paulo, Av. Prof. Lineu Prestes, 748 - Butantã, São Paulo, 05508-900, Brazil.

The conformational isomerization of nitrous acid (HONO) promoted by excitation of the or stretching normal coordinates is the first observed case of an infrared-induced photochemical reaction. The energy captured by the excited normal modes is redistributed into a highly excited vibrational level of the torsion normal coordinate, which is the isomerization reaction coordinate. Herein, we present simple numerical methods to qualitatively investigate the coupling between the normal coordinates and the possible gateways for vibrational energy redistribution leading to the isomerization process.

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Structure and function of a near fully-activated intermediate GPCR-Gαβγ complex.

Nat Commun

January 2025

Department of Molecular Biosciences, University of South Florida, 4202 E Fowler Ave, Tampa, FL, 33620, USA.

Unraveling the signaling roles of intermediate complexes is pivotal for G protein-coupled receptor (GPCR) drug development. Despite hundreds of GPCR-Gαβγ structures, these snapshots primarily capture the fully activated complex. Consequently, the functions of intermediate GPCR-G protein complexes remain elusive.

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The cadmium-rich intermetallic compounds RhCd ( = Ca, Sr, Y, La-Nd, Sm-Lu) were synthesized from the elements in sealed tantalum tubes. The elements were reacted in an induction furnace and the samples were post-annealed to increase phase purity and crystallinity. The RhCd phases crystallize with the cubic CeCrAl type structure, space group 3̄.

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Effect of Hubbard U-corrections on the electronic and magnetic properties of 2D materials: a high-throughput study.

NPJ Comput Mater

January 2025

Computational Atomic-scale Materials Design (CAMD), Department of Physics, Technical University of Denmark, Kgs. Lyngby, Denmark.

We conduct a systematic investigation of the role of Hubbard U corrections in electronic structure calculations of two-dimensional (2D) materials containing 3 transition metals. Specifically, we use density functional theory (DFT) with the PBE and PBE+U approximations to calculate the crystal structure, band gaps, and magnetic parameters of 638 monolayers. Based on a comprehensive comparison to experiments we first establish that the inclusion of the U correction worsens the accuracy for the lattice constants.

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Amphiphilic polymers with distinct polarity differences, known as sharp polarity contrast polymers (SPCPs), have gained much attention for their ability to form micelles with low critical micelle concentrations (CMCs) and potential in anticancer drug delivery. This study addresses the limited research on structure-property relationships of SPCPs by developing various SPCPs and exploring their physicochemical properties and biological applications. Specifically, the superhydrophobic aliphatic palmitoyl (Pal) was coupled to the superhydrophilic zwitterionic poly(2-methacryloyloxyethyl phosphorylcholine) (pMPC) to form Pal-pMPC diblock copolymers.

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