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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 ...
Analysis of the dynamic and steady-state properties of biochemical networks hinges on information about the parameters of enzyme kinetics. The lack of experimental data characterizing enzyme activities and kinetics along with the associated uncertainties i ...
We present thermodynamic and neutron-scattering measurements on the quantum spin ice candidate Nd2Zr2O7. The parametrization of the anisotropic exchange Hamiltonian is refined based on high-energyresolution inelastic neutron-scattering data together with t ...
The thermodynamic properties of the Shastry-Sutherland model have posed one of the longest-lasting conundrums in frustrated quantum magnetism. Over a wide range on both sides of the quantum phase transition (QPT) from the dimer-product state to the plaquet ...
Transition-metal compounds pose serious challenges to first-principles calculations based on density functional theory (DFT), due to the inability of most approximate exchange-correlation functionals to capture the localization of valence electrons on thei ...
We discuss grand canonical simulations based on density-functional theory to study the thermodynamic properties of electrochemical interfaces of metallic electrodes in aqueous environments. Water is represented using implicit solvation, here via the self-c ...
Predictive modelling and quantitative understanding of nucleation is essential for predicting phase transformation processes in nature and precisely controlling material synthesis and processing. Atomistic modeling is a powerful tool for capturing the dyna ...
The calculation of the electronic structure of chemical systems, necessitates computationally expensive approximations to the time-independent electronic Schrödinger equation in order to yield static properties in good agreement with experimental results. ...
The sequestrant is a substance used to cure bile salt diarrhea. They bind to bile salts by hydrophobic and electrostatic forces to stop them from contact with colon mucosa. The block copolymer could be used as bile salt binding agents. Herein, the physicoc ...
On conventional offshore petroleum platforms, the combined heat and power production (CHP) currently depends on simple cycle gas turbine systems (SCGT) that operate at lower efficiency and increased environmental impact, compared to modern onshore thermoel ...