Using variational Monte Carlo and a simple explicitly correlated wave function we have computed the Born-Oppenheimer energy of the H2 ground state (X 1Sigmag+) at 24 internuclear distances. We have also calculated the diagonal correction to the Born-Oppenheimer approximation and the lowest-order relativistic corrections at each distance using variational Monte Carlo techniques. The nonadiabatic values are evaluated from numerical derivatives of the wave function with respect to the nuclear coordinates. With this potential energy surface we have computed several of the lowest vibrational-rotational energies for this system. Our results are in good agreement with the best values found in the literature.
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http://dx.doi.org/10.1063/1.1814100 | DOI Listing |
JMIR Res Protoc
January 2025
Graduate Program of Psychiatry and Behavioral Sciences, Department of Psychiatry, Federal University of Rio Grande do Sul (UFRGS), Porto Alegre, Brazil.
Background: Autism Spectrum Disorder (ASD) is a complex neurodevelopmental condition emerging in early childhood, characterized by core features such as sociocommunicative deficits and repetitive, rigid behaviors, interests, and activities. In addition to these, disruptive behaviors (DB), including aggression, self-injury, and severe tantrums, are frequently observed in pediatric patients with ASD. The atypical antipsychotics risperidone and aripiprazole, currently the only Food and Drug Administration-approved treatments for severe DB in patients with ASD, often encounter therapeutic failure or intolerance.
View Article and Find Full Text PDFLangmuir
January 2025
School of Petrochemical Engineering, Liaoning Petrochemical University, Fushun 113001, P. R. China.
The composition conversion in block copolymer induced by external stimuli such as light and pH is an effective strategy to trigger the disassembly of vesicles experimentally. Based on this strategy, the disassembly behavior of the ABA triblock copolymer vesicle induced by the composition conversion from B block to C block was studied using Monte Carlo simulation. In this study, a part of the B block in the ABA triblock copolymer was converted to the new block C with weaker hydrophobicity, forming the ABCA tetrablock copolymer.
View Article and Find Full Text PDFPhys Chem Chem Phys
January 2025
Departamento de Físico-Química, Instituto de Química - Universidade Federal da Bahia, Rua Barão de Jeremoabo, 147, Salvador, Bahia, 40170-115, Brazil.
We report a computational study of the gas-phase and water-mediated mechanisms for the oxidation of carbonyl sulfide (OCS) by the hydroxyl radical. To achieve reliable results, we employ a dual-level strategy within interpolated single-point energies (VTST-ISPE) at the CCSD(T)/aug-cc-pVTZ//M06-2X/aug-cc-pVTZ level of theory. In the gas-phase mechanism, we have determined the rate constants by kinetic Monte Carlo simulation in the interval of temperatures of 250-550 K.
View Article and Find Full Text PDFHeliyon
January 2025
Information Technology Department, Technical College of Informatics-Akre, Akre University for Applied Sciences, Kurdistan Regain, Iraq.
Deep Learning (DL) has significantly contributed to the field of medical imaging in recent years, leading to advancements in disease diagnosis and treatment. In the case of Diabetic Retinopathy (DR), DL models have shown high efficacy in tasks such as classification, segmentation, detection, and prediction. However, DL model's opacity and complexity lead to errors in decision-making, particularly in complex cases, making it necessary to estimate the model's uncertainty in predictions.
View Article and Find Full Text PDFSci Rep
January 2025
LCEA Laboratory, Faculty of Sciences, Mohammed Premier University, Oujda, Morocco.
In the current investigation, the efficiency inhibition of two newly synthesized bi-pyrazole derivatives, namely 2,3-bis[(bis((1 H-pyrazol-1-yl) methyl) amino)] pyridine (Tetra-Pz-Ortho) and 1,4-bis[(bis((1 H-pyrazol-1-yl) methyl) amino)] benzene (Tetra-Pz-Para) for corrosion of carbon steel (C&S) in 1 M HCl medium was evaluated. A Comparative study of inhibitor effect of Tetra-Pz-Ortho and Tetra-Pz-Para was conducted first using weight loss method and EIS (Electrochemical Impedance Spectroscopy) and PDP (Potentiodynamic Polarisation) techniques. Tetra-Pz-Ortho and Tetra-Pz-Para had a maximum inhibition efficacy of 97.
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