Publications associées à Process function

Opportunities for energy efficient computing: a study of inexact general purpose processors for high-performance and big-data applications

Christian Enz, Jérémy Lucien Maurice Schlachter

In this paper, we demonstrate that disproportionate gains are possible through a simple devise for injecting inexactness or approximation into the hardware architecture of a computing system with a general purpose template including a complete memory hiera ...

2015

Kinetic isotope effect in malonaldehyde determined from path integral Monte Carlo simulations

Jiri Vanicek, Marcin Rafal Buchowiecki, Jing Huang

The primary H/D kinetic isotope effect on the intramolecular proton transfer in malonaldehyde is determined from quantum instanton path integral Monte Carlo simulations on a fully dimensional and validated potential energy surface for temperatures between ...

Royal Society of Chemistry2014

Direct path integral estimators for isotope fractionation ratios

Michele Ceriotti, Bingqing Cheng

Fractionation of isotopes among distinct molecules or phases is a quantum effect which is often exploited to obtain insights on reaction mechanisms, biochemical, geochemical, and atmospheric phenomena. Accurate evaluation of isotope ratios in atomistic sim ...

American Institute of Physics2014

An inexact proximal path-following algorithm for constrained convex minimization

Volkan Cevher, Quoc Tran Dinh, Anastasios Kyrillidis

Many scientific and engineering applications feature large-scale non-smooth convex minimization problems over convex sets. In this paper, we address an important instance of this broad class where we assume that the non-smooth objective is equipped with a ...

Siam Publications2014

Unraveling the inhibitory effects of acetate on ethanol production in CEN.PK

Vassily Hatzimanikatis, Ljubisa Miskovic, Keng Cher Soh, Anirikh Chakrabarti

In this study, we used the ORACLE (Optimization and Risk Analysis of Complex Living Entities)[1] framework to study the impact of extracellular acetic acid on the S. cerevisiae metabolism with the aim to improve ethanol production in the presence of this i ...

2014

A robust method for inverse transport modelling of atmospheric emissions using blind outlier detection

Martin Vetterli, Benjamin Bejar Haro, Marta Martinez-Camara

Emissions of harmful substances into the atmosphere are a serious environmental concern. In order to understand and predict their effects, it is necessary to estimate the exact quantity and timing of the emissions, from sensor measurements taken at differe ...

2014

Monte Carlo evaluation of the equilibrium isotope effects using the Takahashi-Imada factorization of the Feynman path integral

Jiri Vanicek, Marcin Rafal Buchowiecki

The Feynman path integral approach for computing equilibrium isotope effects and isotope fractionation corrects the approximations made in standard methods, although at significantly increased computational cost. We describe an accelerated path integral ap ...

2013

Direct evaluation of the temperature dependence of the rate constant based on the quantum instanton approximation

Jiri Vanicek, Marcin Rafal Buchowiecki

A general method for the direct evaluation of the temperature dependence of the quantum-mechanical reaction rate constant in many-dimensional systems is described. The method is based on the quantum instanton approximation for the rate constant, thermodyna ...

American Institute of Physics2010

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Process function

Opportunities for energy efficient computing: a study of inexact general purpose processors for high-performance and big-data applications

Kinetic isotope effect in malonaldehyde determined from path integral Monte Carlo simulations

Direct path integral estimators for isotope fractionation ratios

An inexact proximal path-following algorithm for constrained convex minimization

Unraveling the inhibitory effects of acetate on ethanol production in CEN.PK

A robust method for inverse transport modelling of atmospheric emissions using blind outlier detection

Monte Carlo evaluation of the equilibrium isotope effects using the Takahashi-Imada factorization of the Feynman path integral

Computational Alanine Scanning Mutagenesis: MM-PBSA vs TI

Soil mapping using electro-magnetic methods: development of a unified constitutive model.

Direct evaluation of the temperature dependence of the rate constant based on the quantum instanton approximation

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Chattez avec Graph Search

Kinetic isotope effect in malonaldehyde determined from path integral Monte Carlo simulations

Soil mapping using electro-magnetic methods: development of a unified constitutive model.

Opportunities for energy efficient computing: a study of inexact general purpose processors for high-performance and big-data applications

A robust method for inverse transport modelling of atmospheric emissions using blind outlier detection

An inexact proximal path-following algorithm for constrained convex minimization

Computational Alanine Scanning Mutagenesis: MM-PBSA vs TI

Direct path integral estimators for isotope fractionation ratios

Direct evaluation of the temperature dependence of the rate constant based on the quantum instanton approximation

Unraveling the inhibitory effects of acetate on ethanol production in CEN.PK

Monte Carlo evaluation of the equilibrium isotope effects using the Takahashi-Imada factorization of the Feynman path integral