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Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
In the past 30 years, Kohn–Sham density functional theory has emerged as the most popular
electronic structure method in computational chemistry. To assess the ever-increasing …
electronic structure method in computational chemistry. To assess the ever-increasing …
Modeling molecular interactions in water: From pairwise to many-body potential energy functions
Almost 50 years have passed from the first computer simulations of water, and a large
number of molecular models have been proposed since then to elucidate the unique …
number of molecular models have been proposed since then to elucidate the unique …
Revised dam** parameters for the D3 dispersion correction to density functional theory
Since the original fitting of Grimme's DFT-D3 dam** parameters, the number and quality of
benchmark interaction energies has increased significantly. Here, conventional benchmark …
benchmark interaction energies has increased significantly. Here, conventional benchmark …
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] On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical …
The MB-pol many-body potential has recently emerged as an accurate molecular model for
water simulations from the gas to the condensed phase. In this study, the accuracy of MB-pol …
water simulations from the gas to the condensed phase. In this study, the accuracy of MB-pol …
Development of a “first principles” water potential with flexible monomers. II: Trimer potential energy surface, third virial coefficient, and small clusters
A full-dimensional potential energy function (MB-pol) for simulations of water from the dimer
to bulk phases is developed entirely from “first principles” by building upon the many-body …
to bulk phases is developed entirely from “first principles” by building upon the many-body …
[كتاب][B] The theory of intermolecular forces
A Stone - 2013 - books.google.com
The theory of intermolecular forces has advanced very greatly in recent years. It has become
possible to carry out accurate calculations of intermolecular forces for molecules of useful …
possible to carry out accurate calculations of intermolecular forces for molecules of useful …
[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 …
Infrared and Raman spectroscopy of liquid water through “first-principles” many-body molecular dynamics
Vibrational spectroscopy is a powerful technique to probe the structure and dynamics of
water. However, deriving an unambiguous molecular-level interpretation of the experimental …
water. However, deriving an unambiguous molecular-level interpretation of the experimental …
New international formulation for the thermal conductivity of H2O
The International Association for the Properties of Water and Steam (IAPWS) encouraged an
extensive research effort to update the IAPS Formulation 1985 for the Thermal Conductivity …
extensive research effort to update the IAPS Formulation 1985 for the Thermal Conductivity …