Nonconventional luminophores: characteristics, advancements and perspectives
Nonconventional luminophores devoid of remarkable conjugates have attracted
considerable attention due to their unique luminescence behaviors, updated luminescence …
considerable attention due to their unique luminescence behaviors, updated luminescence …
Computational molecular spectroscopy
Spectroscopic techniques can probe molecular systems non-invasively and investigate their
structure, properties and dynamics in different environments and physico-chemical …
structure, properties and dynamics in different environments and physico-chemical …
[HTML][HTML] 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 …
Intrinsic instability of inorganic–organic hybrid halide perovskite materials
Hybrid lead halide perovskite materials are used in solar cells and show efficiencies greater
than 23%. Furthermore, they are applied in light‐emitting diodes, X‐ray detectors, thin‐film …
than 23%. Furthermore, they are applied in light‐emitting diodes, X‐ray detectors, thin‐film …
Nuclear quantum effects enter the mainstream
TE Markland, M Ceriotti - Nature Reviews Chemistry, 2018 - nature.com
Atomistic simulations of chemical, biological and materials systems have become
increasingly precise and predictive owing to the development of accurate and efficient …
increasingly precise and predictive owing to the development of accurate and efficient …
i-PI 2.0: A universal force engine for advanced molecular simulations
Progress in the atomic-scale modeling of matter over the past decade has been tremendous.
This progress has been brought about by improvements in methods for evaluating …
This progress has been brought about by improvements in methods for evaluating …
[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 …
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 …