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Absolute standard hydrogen electrode potential and redox potentials of atoms and molecules: machine learning aided first principles calculations.
Chem Sci
December 2024
VASP Software GmbH Berggasse 21 A-1090 Vienna Austria.
Constructing a self-consistent first-principles framework that accurately predicts the properties of electron transfer reactions through finite-temperature molecular dynamics simulations is a dream of theoretical electrochemists and physical chemists. Yet, predicting even the absolute standard hydrogen electrode potential, the most fundamental reference for electrode potentials, proves to be extremely challenging. Here, we show that a hybrid functional incorporating 25% exact exchange enables quantitative predictions when statistically accurate phase-space sampling is achieved thermodynamic integrations and thermodynamic perturbation theory calculations, utilizing machine-learned force fields and Δ-machine learning models.
View Article and Find Full Text PDFA three-node Turing gene circuit forms periodic spatial patterns in bacteria.
Cell Syst
December 2024
Department of Life Sciences, Imperial College London, London SW7 2AZ, UK; Imperial College Centre for Synthetic Biology, Imperial College London, London SW7 2AZ, UK. Electronic address:
Turing patterns are self-organizing systems that can form spots, stripes, or labyrinths. Proposed examples in tissue organization include zebrafish pigmentation, digit spacing, and many others. The theory of Turing patterns in biology has been debated because of their stringent fine-tuning requirements, where patterns only occur within a small subset of parameters.
View Article and Find Full Text PDFIonization energies (IEs) of organic compounds come in different forms-adiabatic, vertical, as electrode potentials, or as orbital eigenvalues Koopmans' theorem. They have been linked to the reactivity towards electrophiles and have been used to quantitatively describe electron transfer processes. The prediction of IEs is only meaningful when an estimate of the prediction's uncertainty is included.
View Article and Find Full Text PDFThe local atomic distribution in tetragonal PZT.
Phys Chem Chem Phys
December 2024
Xi'an Structure-Function Materials International Science and Technology Cooperation Base, School of Materials and Chemical Engineering, Xi'an Technological University, Xi'an 710021, Shaanxi, China.
Expanding on the comprehensive research conducted by previous scholars, herein, we aim to elucidate the intrinsic piezoelectricity of tetragonal Pb(ZrTi)O (PZT), by focusing on the local atomic distribution which was neglected for a long time, through the supercell approach based on colour symmetry. Density functional theory (DFT) was employed to perform first-principles calculations on the electronic, phononic structures and piezoelectricity of various tetragonal PZT supercells. Building upon the evaluation of the piezoelectric properties of 22 distinct distributions, classical Monte Carlo methods were utilized to explore the statistical macroscopic properties at the morphotropic phase boundary (MPB).
View Article and Find Full Text PDFMachine-learning surrogate models for particle insertions and element substitutions.
J Chem Phys
November 2024
Toyota Central R&D Labs., Inc., 41-1 Yokomichi, Nagakute, Aichi 480-1192, Japan.
Two machine-learning-aided thermodynamic integration schemes to compute the chemical potentials of atoms and molecules have been developed and compared. One is the particle insertion method, and the other combines particle insertion with element substitution. In the former method, the species is gradually inserted into the liquid and its chemical potential is computed.
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