Results 21 to 30 of about 5,295,129 (292)
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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Dual-Topology Hamiltonian-Replica-Exchange Overlap Histogramming Method to Calculate Relative Free Energy Difference in Rough Energy Landscape [PDF]
, 2006 A novel overlap histogramming method based on Dual-Topology Hamiltonian-Replica-Exchange simulation technique is presented to efficiently calculate relative free energy difference in rough energy landscape, in which multiple conformers coexist and are ...
Bitter-Putzer, Ryan +4 more
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Computing the Absolute Gibbs Free Energy in Atomistic Simulations: Applications to Defects in Solids [PDF]
, 2017 The Gibbs free energy is the fundamental thermodynamic potential underlying the relative stability of different states of matter under constant-pressure conditions. However, computing this quantity from atomic-scale simulations is far from trivial.
Ceriotti, Michele, Cheng, Bingqing
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Inquiries into the Nature of Free Energy and Entropy in Respect to Biochemical Thermodynamics [PDF]
, 2000 Free energy and entropy are examined in detail from the standpoint of classical thermodynamics. The approach is logically based on the fact that thermodynamic work is mediated by thermal energy through the tendency for nonthermal energy to convert ...
Barnes +43 more
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Synthese, 2007 If one formulates Helmholtz's ideas about perception in terms of modern-day theories one arrives at a model of perceptual inference and learning that can explain a remarkable range of neurobiological facts. Using constructs from statistical physics it can be shown that the problems of inferring what cause our sensory input and learning causal ...
Karl J. Friston, Klaas E. Stephan
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Structural Dynamics, 2019 Theoretical and experimental methodologies that can characterize electronic and nuclear dynamics, and the coupling between the two, are needed to understand photoinduced charge transfer in molecular building blocks used in organic photovoltaics.
Khadijeh Khalili +5 more
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Asymptotically Free Partons at High Energy [PDF]
, 1997 We describe the application of renormalization group improved perturbative QCD to inelastic lepton-hadron scattering at high center-of-mass energy but comparatively low photon virtuality. We construct a high energy factorization theorem which complements
't Hooft +52 more
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Can Behaviorally Informed Urban Living Labs Foster the Energy Transition in Cities?
Frontiers in Sustainable Cities, 2021 Identifying governance schemes that promote cooperation among urban stakeholders is a priority in a context where rapid urbanization poses multiple and complex challenges for ensuring the sustainability of cities.
Nives Della Valle +4 more
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Free-energy calculations [PDF]
, 2002 The techniques that can be used to study phase diagrams numerically depend on the character of the phase transitions. In particular, there is quite a difference among the tools used to study first-order phase transitions and those applied to analyze critical phenomena near continuous phase transitions.
Daan Frenkel, Berend Smit
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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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