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Publications associées (18)

WILD SOLUTIONS TO SCALAR EULER-LAGRANGE EQUATIONS

Carl Johan Peter Johansson

. We study very weak solutions to scalar Euler-Lagrange equations associated with quadratic convex functionals. We investigate whether W1,1 solutions are necessarily W 1,2 Nash and Schauder applicable. We answer this question positively for a suitable clas ...

Amer Mathematical Soc2024

Stochastic homogenization of degenerate integral functionals with linear growth

Matthias Benjamin Ruf

We study the limit behaviour of sequences of non-convex, vectorial, random integral functionals, defined on W1,1, whose integrands are ergodic and satisfy degenerate linear growth conditions. The latter involve suitable random, scale-dependent weight-funct ...

2023

koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals

Nicola Marzari, Nicola Colonna, Edward Baxter Linscott, Ngoc Linh Nguyen, Giovanni Borghi, Riccardo De Gennaro

Over the past decade we have developed Koopmans functionals, a computationally efficient approach for predicting spectral properties with an orbital-density-dependent functional framework. These functionals impose a generalized piecewise linearity conditio ...

Amer Chemical Soc2023

Invariant integrals on topological groups

Vasco Schiavo

We generalize the fixed-point property for discrete groups acting on convex cones given by Monod in [23] to topological groups. At first, we focus on describing this fixed-point property from a functional point of view, and then we look at the class of gro ...

ACADEMIC PRESS INC ELSEVIER SCIENCE2022

Performance of van der Waals Corrected Functionals for Guest Adsorption in the M-2(dobdc) Metal-Organic Frameworks

Berend Smit

Small-molecule binding in metal-organic frameworks (MOFs) can be accurately studied both experimentally and computationally, provided the proper tools are employed. Herein, we compare and contrast properties associated with guest binding by means of densit ...

American Chemical Society2017

Synthetic Approaches to Functional Derivatives of Cycl[3.2.2]Azine-1,2-Dicarboxylic Acid - Perspective Building Blocks for pi-Extended Macrocyclic Compounds

Fedor Zhurkin

One of the actual goals in the field of macrocyclic research is to provide accessible chemically robust compounds with absorption in the NIR spectral region. This requirement can be fulfilled in the case of tetrapyrrolic derivatives such as porphyrins, pht ...

Bentham Science Publ Ltd2015

Isotropic Inverse-Problem Approach for Two-Dimensional Phase Unwrapping

Demetri Psaltis, Michaël Unser, Ulugbek Kamilov

We propose a new technique for two-dimensional phase unwrapping. The unwrapped phase is found as the solution of an inverse problem that consists in the minimization of an energy functional. The latter includes a weighted data fidelity term that favors spa ...

JOSA2015

Assessment of phase-field-crystal concepts using long-time molecular dynamics

William Curtin

The ability of the phase-field-crystal (PFC) model to quantitatively predict atomistic defect structures in crystalline solids is addressed. First, general aspects of the PFC model are discussed within the context of obtaining quantitative results in solid ...

American Physical Society2015

A Methodology for Global Sensitivity Analysis for Time-Dependent Code Output Applied to Reflood Simulation in TRACE

Andreas Pautz, Damar Canggih Wicaksono

Understanding properly the impact of model parameters and their interactions on the predictions is required for an appropriate model assessment. For simulation of reflooding following a LOCA, this requirement is justified because the important parameters a ...

2015

Variational minimization of orbital-density-dependent functionals

Nicola Marzari, Giovanni Borghi

Orbital-density-dependent functionals, such as the Perdew-Zunger or the Koopmans-compliant functionals, are used to remove unphysical self-interaction energies and to restoremissing piece-wise linearity in approximate formulations of density-functional the ...

Amer Physical Soc2015

Design of an H infinity controller for the Delta robot: experimental results

Mohamed Bouri

This paper deals with an efficient implementation of an H multi-variable controller on the three degrees of freedom (DOF) parallel robot namely the Delta robot'. The H controller is designed by the mixed sensitivity approach in which the sensitivity functi ...

Brill Academic Publishers2015

Koopmans-compliant functionals and their performance against reference molecular data

Nicola Marzari, Giovanni Borghi

Koopmans-compliant functionals emerge naturally from extending the constraint of piecewise linearity of the total energy as a function of the number of electrons to each fractional orbital occupation. When applied to approximate density-functional theory, ...

Amer Physical Soc2014

Analysis of Coupled Scalar Systems by Displacement Convexity

Rüdiger Urbanke, Nicolas Macris, Rafah El-Khatib

Potential functionals have been introduced recently as an important tool for the analysis of coupled scalar systems (e.g. density evolution equations). In this contribution we investigate interesting properties of this potential. Using the tool of displace ...

Ieee2014

Generalized Flows Satisfying Spatial Boundary Conditions

Boris Buffoni

In a region D in R-2 or R-3, the classical Euler equation for the regular motion of an inviscid and incompressible fluid of constant density is given by partial derivative(t)v + (v . del(x))v = -del(xP), div(x)v = 0, where v(t, x) is the velocity of the pa ...

Birkhäuser-Verlag, Springer2012

Cnnm proteins and uses thereof

The present invention relates proteins from the group consisting of CNNM1, CNNM2, CNNM 3 and CNNM4, its derivatives or fragments thereof for use as a medicament, for treatment and or diagnostic purposes. The invention further relates to a human genomic DNA ...

2010

Alignment of defect levels and band edges through hybrid functionals: Effect of screening in the exchange term

Alfredo Pasquarello, Peter Broqvist, Hannu-Pekka Komsa

We investigate how various treatments of exact exchange affect defect charge transition levels and band edges in hybrid functional schemes for a variety of systems. We distinguish the effects of long-range vs short-range exchange and of local vs nonlocal e ...

2010

A path integral formalism of DNA looping probability

Ludovica Cotta-Ramusino

In this thesis we describe a path integral formalism to evaluate approximations to the probability density function for the location and orientation of one end of a continuum polymer chain at thermodynamic equilibrium with a heat bath. We concentrate on th ...

EPFL2008

Heterosubstituted or functionalized derivatives of 1- and 2-(trifluoromethyl)naphthalenes emanating from aryne adducts

Fabrice Cottet, Frédéric Bailly

More than two dozen new CF3-substituted naphthalene derivs. were prepd. in an expedient way by employing 3- and 4-(trifluoromethyl)benzyne as the key intermediates. 2- And 4-Chlorobenzotrifluoride were treated with butyllithium and the organometallic speci ...

Georg Thieme Verlag2005