Dynamic Nuclear Polarization by Thermal Mixing Under Partial Saturation
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To compute and analyze vibrationally resolved electronic spectra at zero temperature, we have recently implemented the on-the-fly ab initio extended thawed Gaussian approximation [A. Patoz et al., J. Phys. Chem. Lett. 9, 2367 (2018)], which accounts for an ...
There is still lack of knowledge about the aerosols physics and chemistry and consequently their impact on climate and health. The complexity of involved chemical interactions makes the characterization of these particles with experimental studies challeng ...
We consider mean field ferromagnetic spin models on dilute random graphs and prove that, with suitable one-body infinitesimal perturbations added to the Hamiltonian, the multi-overlaps concentrate for all temperatures, both with respect to the thermal Gibb ...
Monte Carlo simulations are the foundational technique for predicting thermodynamic properties of open systems where the process of interest involves the exchange of particles. Thus, they have been used extensively to computationally evaluate the adsorptio ...
The atomistic mechanisms of deformation in multicomponent random alloys are challenging to model because of their extensive structural and compositional disorder. For embedded-atom-method interatomic potentials, a formal averaging procedure can generate an ...
The formation pathway of biominerals archetypes, namely calcium carbonate (CaC) and calcium phosphates (CaPs), was investigated using a multidisciplinary approach.
The time-resolved analytical data were collected using a controlled-composition method and i ...
Thermodynamic observables of mesoscopic systems can be expressed as integrated empirical currents. Their fluctuations are bound by thermodynamic uncertainty relations. We introduce the hyperaccurate current as the integrated empirical current with the leas ...
Geothermometrical characterisation of low-temperature, carbonate-evaporitic geothermal systems is usually hampered by the lack of appropriate mineral equilibria to successfully use most of the classical geothermometers and/or by the thermodynamic uncertain ...
Overprediction of fine-particle ammonium-sulfate molar ratios (R) by thermodynamic models is suggested as evidence for interactions with organic constituents that inhibit the equilibration of gas-phase ammonia with aerosol sulfate and questions the equilib ...
The methane deliverable capacity of adsorbent materials is a critical performance metric that will determine the viability of using adsorbed natural gas (ANG) technology in vehicular applications. ARPA-E recently set a target deliverable capacity of 315 cc ...