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Realistic phase diagram of water from “first principles” data-driven quantum simulations
Since the experimental characterization of the low-pressure region of water's phase diagram
in the early 1900s, scientists have been on a quest to understand the thermodynamic …
in the early 1900s, scientists have been on a quest to understand the thermodynamic …
Current status of the MB-pol data-driven many-body potential for predictive simulations of water across different phases
Develo** a molecular-level understanding of the properties of water is central to
numerous scientific and technological applications. However, accurately modeling water …
numerous scientific and technological applications. However, accurately modeling water …
Simulations of activities, solubilities, transport properties, and nucleation rates for aqueous electrolyte solutions
This article reviews recent molecular simulation studies of “collective” properties of aqueous
electrolyte solutions, specifically free energies and activity coefficients, solubilities …
electrolyte solutions, specifically free energies and activity coefficients, solubilities …
MB-pol (2023): Sub-chemical Accuracy for Water Simulations from the Gas to the Liquid Phase
We use the MB-pol theoretical/computational framework to introduce a new family of data-
driven many-body potential energy functions (PEFs) for water, named MB-pol (2023). By …
driven many-body potential energy functions (PEFs) for water, named MB-pol (2023). By …
[HTML][HTML] A “short blanket” dilemma for a state-of-the-art neural network potential for water: Reproducing experimental properties or the physics of the underlying many …
Deep neural network (DNN) potentials have recently gained popularity in computer
simulations of a wide range of molecular systems, from liquids to materials. In this study, we …
simulations of a wide range of molecular systems, from liquids to materials. In this study, we …
[HTML][HTML] Comparison of permutationally invariant polynomials, neural networks, and Gaussian approximation potentials in representing water interactions through …
The accurate representation of multidimensional potential energy surfaces is a necessary
requirement for realistic computer simulations of molecular systems. The continued increase …
requirement for realistic computer simulations of molecular systems. The continued increase …
Anomalies and local structure of liquid water from boiling to the supercooled regime as predicted by the many-body MB-pol model
For the past 50 years, researchers have sought molecular models that can accurately
reproduce water's microscopic structure and thermophysical properties across broad ranges …
reproduce water's microscopic structure and thermophysical properties across broad ranges …
Transferable water potentials using equivariant neural networks
Machine learning interatomic potentials (MLIPs) have emerged as a technique that promises
quantum theory accuracy for reduced cost. It has been proposed [J. Chem. Phys. 2023, 158 …
quantum theory accuracy for reduced cost. It has been proposed [J. Chem. Phys. 2023, 158 …
MBX: A many-body energy and force calculator for data-driven many-body simulations
Many-Body eXpansion (MBX) is a C++ library that implements many-body potential energy
functions (PEFs) within the “many-body energy”(MB-nrg) formalism. MB-nrg PEFs integrate …
functions (PEFs) within the “many-body energy”(MB-nrg) formalism. MB-nrg PEFs integrate …
[HTML][HTML] Temperature-dependent vibrational spectra and structure of liquid water from classical and quantum simulations with the MB-pol potential energy function
The structure of liquid water as a function of temperature is investigated through the
modeling of infrared and Raman spectra along with structural order parameters calculated …
modeling of infrared and Raman spectra along with structural order parameters calculated …