Concept

Helmholtz free energy

Related publications (232)

MATHICSE Technical Report :Convergence analysis of Padé approximations for Helmholtz frequency response problems

The present work concerns the approximation of the solution map S associated to the parametric Helmholtz boundary value problem, i.e., the map which associates to each (real) wavenumber belonging to a given interval of interest the corresponding solution o ...

MATHICSE2016

The Bethe Free Energy Allows to Compute the Conditional Entropy of Graphical Code Instances: A Proof From the Polymer Expansion

Nicolas Macris, Marc Vuffray

The main objective of this paper is to explore the precise relationship between the Bethe free energy (or entropy) and the Shannon conditional entropy of graphical error correcting codes. The main result shows that the Bethe free energy associated with a l ...

Ieee-Inst Electrical Electronics Engineers Inc2016

Ancilla-free synthesis of large reversible functions using binary decision diagrams

Mathias Soeken

The synthesis of reversible functions has been an intensively studied research area in the last decade. Since almost all proposed approaches rely on representations of exponential size (such as truth tables and permutations), they cannot be applied efficie ...

Elsevier2016

Hexagonal Patterning of the Insect Compound Eye: Facet Area Variation, Defects, and Disorder

Sangwoo Kim

The regular hexagonal array morphology of facets (ommatidia) in the Drosophila compound eye is accomplished by regulation of cell differentiation and planar cell polarity during development. Mutations in certain genes disrupt regulation, causing a breakdow ...

2016

Free energies for rare events: Temperature accelerated MD and MC

Simone Meloni

In this article we review a set of methods for exploring the space of a set of collective variables, and to reconstruct the associated Landau free energy in presence of metastabilities: Temperature Accelerated Molecular Dynamics (TAMD), its extension, Temp ...

Springer Heidelberg2015

Towards a Composite Benchmark Method for the Aqueous Solvation Free Energies of Organic Compounds

Daniel David Sadowsky

Water is ubiquitous in the biosphere, and the difficulty of rigorously treating the effects of aqueous solvation currently limits the widespread use of computational methods in many areas of environmental chemistry. We propose an approach to benchmark calc ...

2015

Explicit solvent simulations of the aqueous oxidation potential and reorganization energy for neutral molecules: Gas phase, linear solvent response, and non-linear response contributions

Jeremy Samuel Arey, Peter Rudolf Tentscher, Marianne Seijo, Jennifer Guerard

First principles simulations were used to predict aqueous one-electron oxidation potentials (E-ox) and associated half-cell reorganization energies (lambda(aq)) for aniline, phenol, methoxybenzene, imidazole, and dimethylsulfide. We employed quantum mechan ...

Royal Soc Chemistry2015

Thermoelastic properties of alpha-iron from first-principles

Nicola Marzari, Daniele Dragoni

We calculate the thermomechanical properties of alpha-iron, and in particular its isothermal and adiabatic elastic constants, using first-principles total-energy and lattice-dynamics calculations, minimizing the quasiharmonic vibrational free energy under ...

American Physical Society2015

Molecular thermodynamics of metabolism: quantum thermochemical calculations for key metabolites

Vassily Hatzimanikatis, Meriç Ataman, Noushin Hadadi

The present work is the first of a series of papers aiming at a coherent and unified development of the thermodynamics of metabolism and the rationalization of feasibility analysis of metabolic pathways. The focus in this part is on high-level quantum chem ...

Royal Soc Chemistry2015

Benchmark thermochemistry of chloramines, bromamines, and bromochloramines: Halogen oxidants stabilized by electron correlation

Jeremy Samuel Arey, Daniela Trogolo

Chloramines, bromamines, and bromochloramines are halogen-containing oxidants that arise from the reaction of hypohalous acids with ammonia in water. Although relevant to both water disinfection chemistry and biochemistry, these molecules are difficult to ...

Royal Soc Chemistry2015

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