AQME: Automated quantum mechanical environments for researchers and educators

AQME, automated quantum mechanical environments, is a free and open-source Python package for the rapid deployment of automated workflows using cheminformatics and quantum chemistry. AQME workflows integrate tasks performed across multiple computational chemistry packages and data formats, preserving all computational protocols, data, and metadata for machine and human users to access and reuse. AQME has a modular structure of independent modules that can be implemented in any sequence, allowing the users to use all or only the desired parts of the program. The code has been developed for researchers with basic familiarity with the Python programming language. The CSEARCH module interfaces to molecular mechanics and semi-empirical QM (SQM) conformer generation tools (e.g., RDKit and Conformer–Rotamer Ensemble Sampling Tool, CREST) starting from various initial structure formats. The CMIN module enables geometry refinement with SQM and neural network potentials, such as ANI. The QPREP module interfaces with multiple QM programs, such as Gaussian, ORCA, and PySCF. The QCORR module processes QM results, storing structural, energetic, and property data while also enabling automated error handling (i.e., convergence errors, wrong number of imaginary frequencies, isomerization, etc.) and job resubmission. The QDESCP module provides easy access to QM ensemble-averaged molecular descriptors and computed properties, such as NMR spectra. Overall, AQME provides automated, transparent, and reproducible workflows to produce, analyze and archive computational chemistry results. SMILES inputs can be used, and many aspects of tedious human manipulation can be avoided. Installation and execution on Windows, macOS, and Linux platforms have been tested, and the code has been developed to support access through Jupyter Notebooks, the command line, and job submission (e.g., Slurm) scripts. Examples of pre-configured workflows are available in various formats, and hands-on video tutorials illustrate their use

Involvement of nitric oxide in the mitochondrial action of efavirenz: a differential effect on neurons and glial cells

The anti-human immunodeficiency virus (HIV) drug efavirenz (EFV) alters mitochondrial function in cultured neurons and glial cells. Nitric oxide (NO) is a mediator of mitochondrial dysfunction associated with HIV central nervous system symptoms. We show that EFV promotes inducible nitric oxide synthase (iNOS) expression in cultured glial cells and generated NO undermines their mitochondrial function, as inhibition of NOS partially reverses this effect. EFV inhibits mitochondrial Complex I in both neurons and glia; however, when the latter cells are treated for longer periods, other mitochondrial complexes are also affected in accordance with the increased NO production. These findings shed light on the mechanisms responsible for the frequent EFV-associated neurotoxicity

Hydraulic fracture behavior in the presence of hydrogen in notched miniature cylindrical specimens of a 42CrMo4 steel

The influence of internal hydrogen on the mechanical behavior of the 42CrMo4 steel grade has been evaluated by means of internal pressure fracture tests performed on hydrogen precharged notched cylindrical specimens. The notched cylindrical specimens were precharged in a 1 M H2SO4 solution + 0.25 g/l As2O3 for 3 h and 1.2 mA/cm2. Thereupon, hydraulic fracture tests were done under different ramps of pressure: 208, 100, 52, 35 and 25 MPa/h, respectively. Hydrogen content introduced into the notched cylindrical specimens (∼1 ppm) was determined by thermal desorption analysis (TDA), using a LECO DH 603 hydrogen analyser. Hydrogen damage was observed as testing time increased until 2 h. The burst pressure is reduced around 28 % while the Notch Mouth Opening Displacement decreased around 50 %. Hydrogen embrittlement susceptibility is discussed through the hydrogen embrittlement micromechanisms.The authors would like to thank the Spanish Government for the financial support received to perform the research projects RTI2018-096070-B-C33 and PID2021-124768OB-C21. L.B. Peral is grateful for his Margarita Salas Postdoctoral contract (Ref.: MU-21-UP2021-030) funded by the University of Oviedo through the Next Generation European Union

Influence of hydrogen on the hydraulic fracture behavior of a 42CrMo4 steel welds: Effect of the prior austenite grain size

The influence of hydrogen on the mechanical behavior of a quenched and tempered 42CrMo4 steel has been evaluated by means of high internal pressure fracture tests carried out on hydrogen precharged notched cylindrical specimens. The notched cylindrical specimens were precharged in a 1 M H2SO4 + 0.25 g/l As2O3 solution for 3 h with 1.2 mA/cm2. Hydraulic fracture tests were performed at different loading rates. Hydrogen embrittlement resistance increased with grain size refinement although the fine grained specimen had a higher hydrogen content than the coarse grained one. Fractographic analysis showed hydrogen enhanced decohesion fracture was less pronounced with decreasing grain size. Hydrogen embrittlement susceptibility is discussed in terms of the prior austenite grain size (PAGS) and the operative fracture mechanisms.The authors would like to thank the Spanish Government for the financial support received to perform the research projects TED2021-130413B-I00 and PID2021-124768OB-C21. This work was supported by the Regional Government of Castilla y León (Junta de Castilla y León) and by the Ministry of Science and Innovation MICIN and the European Union Next Generation EU/PRTR (MR5W.P3) and PRTR (MR4W.P2). L.B. Peral is grateful for his Margarita Salas Postdoctoral contract (Ref.: MU-21-UP2021-030) funded by the University of Oviedo through the Next Generation European Union

Dissipative Optomechanics in High-Frequency Nanomechanical Resonators

The coherent transduction of information between microwave and optical domains is a fundamental building block for future quantum networks. A promising way to bridge these widely different frequencies is using high-frequency nanomechanical resonators interacting with low-loss optical modes. State-of-the-art optomechanical devices rely on purely dispersive interactions that are enhanced by a large photon population in the cavity. Additionally, one could use dissipative optomechanics, where photons can be scattered directly from a waveguide into a resonator hence increasing the degree of control of the acousto-optic interplay. Hitherto, such dissipative optomechanical interaction was only demonstrated at low mechanical frequencies, precluding prominent applications such as the quantum state transfer between photonic and phononic domains. Here, we show the first dissipative optomechanical system operating in the sideband-resolved regime, where the mechanical frequency is larger than the optical linewidth. Exploring this unprecedented regime, we demonstrate the impact of dissipative optomechanical coupling in reshaping both mechanical and optical spectra. Our figures represent a two-order-of-magnitude leap in the mechanical frequency and a tenfold increase in the dissipative optomechanical coupling rate compared to previous works. Further advances could enable the individual addressing of mechanical modes and help mitigate optical nonlinearities and absorption in optomechanical devices.Comment: 10 pages, 4 figures, supplemental materia

Synthesis and luminescence properties of electrodeposited ZnO Films

ZnO films have been grown on gold (111) by electrodeposition using two different OH- sources, nitrate and peroxide, in order to obtain a comparative study between these films. The morphology, structural and optical characterization of the films were investigated depending on the solution used (nitrate and peroxide) and the applied potential. Scanning Electron Microscopy pictures show different morphologies in each case. X-Ray Diffraction confirms that the films are pure ZnO oriented along the (0002) direction. ZnO films have been studied by photoluminescence to identify the emission of defects in the visible range. A consistent model that explains the emissions for the different electrodeposited ZnO films is proposed. We have associated the green and yellow emissions to a transition from the donor OH- to the acceptor zinc vacancies (VZn-) and to interstitial oxygen (Oi0), respectively. The orange-red emission is probably due to transitions from the conducting band to Oi- and OZn 0 defects and the infrared emission to transition from these Oi -/2- and OZn 0/- defects to the valence band.Comment: 17 pages, 1 Table and 10 figure