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Entropy, 2022 The Rényi entropy is a generalization of the usual concept of entropy which depends on a parameter q. In fact, Rényi entropy is closely related to free energy. Suppose we start with a system in thermal equilibrium and then suddenly divide the temperature
John C. Baez
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From free-energy profiles to activation free energies
The Journal of Chemical Physics, 2022 Given a chemical reaction going from reactant (R) to the product (P) on a potential energy surface (PES) and a collective variable (CV) discriminating between R and P, we define the free-energy profile (FEP) as the logarithm of the marginal Boltzmann distribution of the CV. This FEP is not a true free energy. Nevertheless, it is common to treat the FEP
Johannes C. B. Dietschreit +4 more
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Molecular thermal motion harvester for electricity conversion
APL Materials, 2023 Molecular thermal motion has been studied but yet never been utilized as an energy source. In this work, we demonstrate that the energy of liquid molecular thermal motion can be converted into electrical energy by a novel harvesting device, the molecular
Yucheng Luan +4 more
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Analytical Expressions for Ising Models on High Dimensional Lattices
Entropy, 2021 We use an m-vicinity method to examine Ising models on hypercube lattices of high dimensions d≥3. This method is applicable for both short-range and long-range interactions.
Boris Kryzhanovsky +2 more
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Energies, 2020 The last release of the Energy Performance of Buildings Directive 2018/844/EU stated that smart buildings will play a crucial role in the future energy systems.
Ilaria Vigna +3 more
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Frontiers in Pharmacology, 2021 COVID-19, caused by Severe Acute Respiratory Syndrome Corona Virus 2, is declared a Global Pandemic by WHO in early 2020. In the present situation, though more than 180 vaccine candidates with some already approved for emergency use, are currently in ...
Satabdi Saha +4 more
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Journal of Facade Design and Engineering, 2018 Vapour barriers and retarders are often needed to improve the hygro-thermal performance of the building envelope. Their use is particularly important in prefabricated timber façades, especially when critical boundary conditions occur.
Riccardo Pinotti +4 more
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Analysis and monitoring of environmental conditions and well-being in remote working environments in northern Italy [PDF]
E3S Web of ConferencesThis research focuses on monitoring and analysis of indoor environmental quality (IEQ) in buildings where hybrid and remote work is carried out in mountain areas in northern Italy.
Peretti Clara +2 more
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Calculation of the Intrinsic Solvation Free Energy Profile of an Ionic Penetrant Across a Liquid–Liquid Interface with Computer Simulations [PDF]
, 2013 We introduce the novel concept of an intrinsic free energy profile, allowing one to remove the artificial smearing caused by thermal capillary waves, which renders difficulties for the calculation of free energy profiles across fluid interfaces in ...
D. S. Cordeiro, M. Natalia +13 more
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Absolute Binding Free Energy Calculations for Buried Water Molecules
, 2022 Water often plays a key role in mediating protein-ligand interactions. Understanding contributions from active-site water molecules to binding thermodynamics of a ligand is important in predicting binding free energies for ligand optimization.
David, Mobley +2 more
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