Publications related to Looping probabilities of elastic chains: A path integral approach

Patchy Surfaces

Tailoring solid surfaces attracts a number of technological and scientific interest with numerous applications. One method to modify a solid surface is via the formation of a molecular film. The adsorbed molecules assemble spontaneously (self assemble) for ...

EPFL2018

pyTFA and matTFA: a Python package and a Matlab toolbox for Thermodynamics-based Flux Analysis

Vassily Hatzimanikatis, Meriç Ataman, Georgios Fengos, Keng Cher Soh, Pierre Guy Rémy Salvy

Summary: pyTFA and matTFA are the first published implementations of the original TFA paper. Specifically, they include explicit formulation of Gibbs energies and metabolite concentrations, which enables straightforward integration of metabolite concentrat ...

2018

Reactivity and energy level of a localized hole in liquid water

Alfredo Pasquarello, Francesco Ambrosio

We study the reactivity and the energy level associated with the reduction of the H2O+ radical cation in liquid water by combining ab initio molecular dynamics simulations at the hybrid functional level, a grand-canonical formulation of solutes in aqueous ...

ROYAL SOC CHEMISTRY2018

A comparative study of simulated body fluids in the presence of proteins

Paul Bowen, Jacques Lemaître, Weitian Zhao

Simulated body fluid (SBF) is widely used as part of an in vitro method to evaluate implant materials such as their apatite forming ability (AFA), a typical indication of potential bone-bonding ability in vivo. We report the use of carbonate-buffered SBFs ...

2017

A comparison of Redlich-Kister polynomial and cubic spline representations of the chemical potential in phase field computations

Anirudh Raju Natarajan

Free energies play a central role in many descriptions of equilibrium and non-equilibrium properties of solids. Continuum partial differential equations (PDEs) of atomic transport, phase transformations and mechanics often rely on first and second derivati ...

Elsevier2017

Nonequilibrium Dynamics of Collective Excitations in Strongly Interacting and Correlated Quantum Systems

Edoardo Baldini

Revealing the emergence and the dynamics of collective excitations in complex matter is a subject of pivotal importance, as it provides insight into the strength and spatial distribution of interactions and correlations. At the same time, collectivity lies ...

EPFL2017

A comparative study of simulated body fluids in the presence of proteins

Paul Bowen, Jacques Lemaître, Weitian Zhao

Simulated body fluid (SBF) is widely used as part of an in vitro method to evaluate implant materials such as their apatite forming ability (AFA), a typical indication of potential bone-bonding ability in vivo. We report the use of carbonate-buffered SBFs ...

Elsevier2017

MATHICSE Technical Report : Symplectic dynamical low rank approximation of wave equations with random parameters

Fabio Nobile, Eleonora Musharbash, Eva Vidlicková

In this paper we propose a dynamical low-rank strategy for the approximation of second order wave equations with random parameters. The governing equation is rewritten in Hamiltonian form and the approximate solution is expanded over a set of 2S dynamical ...

MATHICSE2017

Symplectic Dynamical Low Rank approximation of wave equations with random parameters

Fabio Nobile, Eleonora Musharbash

In this paper we propose a dynamical low-rank strategy for the approximation of second order wave equations with random parameters. The governing equation is rewritten in Hamiltonian form and the approximate solution is expanded over a set of

2S

dynamica ...

2017

Relief of edge effects in bi-adhesive composite joints

Seyed Abdolmajid Yousefsani

Three-dimensional thermo-mechanical stress analysis of composite joints with bi-adhesive bonding is presented using the full layerwise theory. Based on three-dimensional elasticity theory, sets of fully coupled governing differential equations are derived ...

Elsevier Sci Ltd2017

Looping probabilities of elastic chains: A path integral approach

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Patchy Surfaces

pyTFA and matTFA: a Python package and a Matlab toolbox for Thermodynamics-based Flux Analysis

Reactivity and energy level of a localized hole in liquid water

A comparative study of simulated body fluids in the presence of proteins

A comparison of Redlich-Kister polynomial and cubic spline representations of the chemical potential in phase field computations

Nonequilibrium Dynamics of Collective Excitations in Strongly Interacting and Correlated Quantum Systems

A comparative study of simulated body fluids in the presence of proteins

MATHICSE Technical Report : Symplectic dynamical low rank approximation of wave equations with random parameters

Symplectic Dynamical Low Rank approximation of wave equations with random parameters

Relief of edge effects in bi-adhesive composite joints

pyTFA and matTFA: a Python package and a Matlab toolbox for Thermodynamics-based Flux Analysis

MATHICSE Technical Report : Symplectic dynamical low rank approximation of wave equations with random parameters

A comparative study of simulated body fluids in the presence of proteins

Reactivity and energy level of a localized hole in liquid water

Patchy Surfaces

Nonequilibrium Dynamics of Collective Excitations in Strongly Interacting and Correlated Quantum Systems

A comparison of Redlich-Kister polynomial and cubic spline representations of the chemical potential in phase field computations

Symplectic Dynamical Low Rank approximation of wave equations with random parameters

A comparative study of simulated body fluids in the presence of proteins

Relief of edge effects in bi-adhesive composite joints