Results 11 to 20 of about 1,367,655 (261)
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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Metastable States of Water Aerosols: Comparison by Experiment
Atmosphere, 2021 Free energy of water aerosol plasma was calculated using the Debye–Hückel method. It was established that free energies of droplets, ions and simultaneously of all charged particles had local minima (metastable states) at certain concentrations and ...
Anatoly V. Shavlov +2 more
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The European Physical Journal B, 2001 15 pages, latex, no ...
Brézin, E., de Dominicis, Cirano
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A determination of interface free energies [PDF]
Nuclear Physics B, 1994 We determine the interface free energy $F_{o.d.}$ between disordered and ordered phases in the q=10 and q=20 2-d Potts models using the results of multicanonical Monte Carlo simulations on $L^2$ lattices, and suitable finite volume estimators. Our results, when extrapolated to the infinite volume limit, agree to high precision with recent analytical ...
BILLOIRE, A, Neuhaus, Thomas, BERG, BA
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Entropy, 2021 Our intention is to provide easy methods for estimating entropy and chemical potentials for gas phase reactions. Clausius’ virial theorem set a basis for relating kinetic energy in a body of independent material particles to its potential energy ...
Ivan R. Kennedy, Migdat Hodzic
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Entropy, 2021 About a century ago, in the spirit of ancient atomism, the quantum of light was renamed the photon to suggest that it is the fundamental element of everything. Since the photon carries energy in its period of time, a flux of photons inexorably embodies a
Arto Annila
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Entropy, 2022 The underlying mechanism determining the size of a particular cell is one of the fundamental unknowns in cell biology. Here, using a new approach that could be used for most of unicellular species, we show that the protein synthesis and cell size are ...
Mohammad Razavi +2 more
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On the Decomposition of Free Energies
Journal of Molecular Biology, 1996 The decomposition of free energies and entropies into components has recently been discussed within the framework of the free energy perturbation (FEP) and thermodynamic integration (TI) methods. In FEP, the cumulant expansion of the excess free energy contains coupling terms in second and higher orders.
G P, Brady, A, Szabo, K A, Sharp
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Entropy Pair Functional Theory: Direct Entropy Evaluation Spanning Phase Transitions
Entropy, 2021 We prove that, within the class of pair potential Hamiltonians, the excess entropy is a universal, temperature-independent functional of the density and pair correlation function. This result extends Henderson’s theorem, which states that the free energy
Donald M. Nicholson +4 more
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Attention, Uncertainty, and Free-Energy [PDF]
Frontiers in Human Neuroscience, 2010 We suggested recently that attention can be understood as inferring the level of uncertainty or precision during hierarchical perception. In this paper, we try to substantiate this claim using neuronal simulations of directed spatial attention and biased competition. These simulations assume that neuronal activity encodes a probabilistic representation
Feldman, Harriet, Friston, Karl J.
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