Current Status of the MB-pol Data-Driven Many-Body Potential for Predictive Simulations of Water Across Different Phases

Journal of Chemical Theory and Computation, Год журнала: 2024, Номер 20(21), С. 9269 - 9289

Опубликована: Окт. 14, 2024

Developing a molecular-level understanding of the properties water is central to numerous scientific and technological applications. However, accurately modeling through computer simulations has been significant challenge due complex nature hydrogen-bonding network that molecules form under different thermodynamic conditions. This complexity led over five decades research many attempts. The introduction MB-pol data-driven many-body potential energy function marked advancement toward universal molecular model capable predicting structural, thermodynamic, dynamical, spectroscopic across all phases. By integrating physics-based (i.e., machine-learned) components, which correctly capture delicate balance among interactions, achieves chemical accuracy, enabling realistic water, from gas-phase clusters liquid ice. In this review, we present comprehensive overview formalism adopted by MB-pol, highlight main results predictions made with date, discuss prospects for future extensions potentials generic reactive systems.

Язык: Английский

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Assessing the environmental influence on ‘local-monomer’ vibrational spectra via many-body potentials

Molecular Physics, Год журнала: 2025, Номер unknown

Опубликована: Апрель 29, 2025

Язык: Английский

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Current Status of the MB-pol Data-Driven Many-Body Potential for Predictive Simulations of Water Across Different Phases

Опубликована: Авг. 13, 2024

Developing a molecular-level understanding of the properties water is central to numerous scientific and technological applications. However, accurately modeling through computer simulations has been significant challenge due complex nature hydrogen- bonding network that molecules form under different thermodynamic conditions. This complexity led over five decades research many attempts. The introduction MB-pol data-driven many-body potential energy function marked advancement toward universal molecular model capable predicting structural, thermo- dynamic, dynamical, spectroscopic across all phases. By integrating physics-based (i.e., machine-learned) components, which correctly capture delicate balance among interactions, achieves chemical accuracy, enabling realistic water, from gas-phase clusters liquid ice. In this review, we present comprehensive overview data- driven formalism adopted by MB-pol, highlight main results predictions made with date, discuss prospects for future extensions potentials generic reactive systems.

Язык: Английский

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Tailored anharmonic potential energy surfaces for infrared signatures

Physical Chemistry Chemical Physics, Год журнала: 2024, Номер unknown

Опубликована: Янв. 1, 2024

Accurate calculated infrared signatures support experimental interpretation. A tailored computational protocol is presented enabling the efficient calculation of anharmonic signatures, as demonstrated for CO and OH stretching vibrations.

Язык: Английский

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