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Simulations of energy transfer in light-harvesting complexes are computationally very demanding. Here the authors apply an artificial intelligence quantum dissipative algorithm to study the excited state energy transfer dynamics in a light-harvesting complex.
By advanced machine learning techniques, first-principles simulations find that dissolving salt in water does not change water structure drastically. It is contrary to the notion of “pressure effect” which has been widely applied over past 25 years.
Here the authors demonstrate an artificial-intelligence based approach to identify catalytic materials features that correlate with mechanisms that trigger, facilitate, or hinder CO2 catalytic reactions.
Theoretical studies of the air-water interface of a water droplet show a wide distribution of strong electric fields at the surface that can make or break chemical bonds to accelerate chemical reactions over the bulk water phase.
Achieving ultra-low friction at macroscopic scales is highly desirable. In this work molecular dynamics simulations of graphitic contacts incorporating corrugated grain boundaries reveal an unusual non-monotonic variation of friction with normal load and temperature due to dynamic buckling effects.
Efficient theoretical methods for the structural analysis of nanoparticles are very much needed. Here the authors demonstrate the use of machine-learning force fields and of a data-driven approach to study the thermodynamical stability and elucidate the melting process of gold nanoparticles.
Identifying active catalysts for the conversion of alcohols into aldehydes or ketones and molecular hydrogen is highly desirable. Here the authors develop and validate against experiments a screening model based on DFT calculations and scaling relationships for identifying alcohol dehydrogenation catalysts.
The selectivity of zeolite catalyzed toluene methylation is still under debate. Here the authors report a comprehensive theoretical investigation based on ab-initio molecular dynamics to identify the key-steps of methylation of toluene with methanol over a zeolite to produce p-xylene.
Generating new sensible molecular structures is a key problem in computer aided drug discovery. Here the authors propose a graph-based molecular generative model that outperforms previously proposed graph-based generative models of molecules and performs comparably to several SMILES-based models.
Understanding ice re-crystallization is key to improve the current cryopreservation technologies. Here, the authors bring together experiments and simulations to unravel the atomistic details of the ice re-crystallization inhibition (IRI) activity of poly(vinyl)alcohol—the most potent biomimetic IRI agent.
Colloidal CdSe nanocrystals hold great promise in applications due to their tunable optical spectrum. Using hybrid time-dependent density functional theory, the authors show that colloidal CdSe nanocrystals are inherently defective with a low energy spectrum dominated by dark, surface-associated excitations.
The nature of the bulk hydrated electron has been a challenge for both experiment and theory. Here the authors use a machine-learning model trained on MP2 data to achieve an accurate determination of the structure, diffusion mechanisms, and vibrational spectroscopy of the solvated electron.
Computational approaches to predict water’s role in host-ligand binding attract a great deal of attention. Here the authors use a metadynamics enhanced sampling method and machine learning to compute binding energies for host-guest systems from the SAMPL5 challenge and provide details of water structural changes.
Structural lubricity is one of the most interesting concepts in modern tribology, which promises to achieve ultra-low friction over a wide range of length-scales. Here the authors highlight novel research lines in this area achievable by combining theoretical and experimental efforts on hard two-dimensional materials and soft colloidal and cold ion systems.
Salts in water at extreme conditions play a fundamental role in determining the properties of the Earthʼs mantle constituents. Here the authors shed light on ion-water and ion-ion interactions for NaCl dissolved in water at conditions relevant to the Earthʼs upper mantle by molecular dynamics simulations.
Graphene oxide holds great promise for water purification applications, though its chemical reactivity in water is yet to be clarified. Here the authors show by first principles molecular dynamics that graphene oxide structures with correlated functional groups and regions of pristine graphene are the most stable in liquid water.
The accumulation of negative charge at hydrophobic–water interfaces has been a source of debate for a long time. Here the authors use ab initio calculations to show that the charge accumulation at air–water and oil–water interfaces is caused by subtle charge transfer processes.
Supramolecular catalytic assemblies attract enormous interest due to their activity that rivals natural enzymes. Using ab initio molecular dynamics, the authors show that a gold catalyst in a Ga4L612- nanocage, while impeded by reorganization energy, is accelerated by hosting a catalytic water molecule.
Soft porous crystals hold big promise as functional nanoporous materials due to their stimuli responsive flexibility. Here, molecular dynamics simulations reveal a new type of spatial disorder in mesoscale crystals that helps to understand the size-dependency of their phase transition behavior.
The properties of water under confinement are significantly altered with respect to the bulk phase. Here the authors use infrared spectroscopy and many-body molecular dynamics simulations to show the structure and dynamics of confined water as a function of relative humidity within a metal-organic framework.
Criegee intermediates have received much attention in atmospheric chemistry because of their importance in ozonolysis mechanisms. Here, using quantum mechanical kinetics, the authors reveal an unexpectedly fast mechanistic pathway for unimolecular reactions of large stabilized Criegee intermediates.
The origins of the different charging processes observed in graphene and boron-nitride nanofluidics are still under debate. Here, using ab-initio molecular dynamics, the authors show that hydroxide species in water exhibits physisorption on graphene but strong chemisorption on boron-nitride.
Surface roughness evolution with time is key for tribological applications. Here, the authors demonstrate by numerical simulations the evolution of sliding surfaces into self-affine morphologies during adhesive wear due to the formation of a third body trapped at the interface.
The mechanism underlying the superlubricity of tetrahedral amorphous carbon coatings lubricated with organic friction modifiers is still under debate. Here the authors combine experiments and simulations to reveal that superlubricious layers form due the mechano-chemical decomposition of friction modifiers.
Manipulation of the photochemistry of molecules is traditionally achieved through synthetic chemical modifications. Here the authors use computational photochemistry to show how to control azobenzene photoisomerization through hybrid light–molecule states (polaritons).