Publications related to Efficient estimators for quantum instanton evaluation of the kinetic isotope effects: Application to the intramolecular hydrogen transfer in pentadiene

Thermodynamic properties of highly frustrated quantum spin ladders: Influence of many-particle bound states

Quantum antiferromagnets have proven to be some of the cleanest realizations available for theoretical, numerical, and experimental studies of quantum fluctuation effects. At finite temperatures, however, the additional effects of thermal fluctuations in t ...

2016

Controlling the Long-Range Corrections in Atomistic Monte Carlo Simulations of Two-Phase Systems

Dominic John Tildesley

The long-range correction to the surface tension can amount to up to 55% of the calculated value of the surface tension for cutoffs in the range of 2.1-6.4 sigma. The calculation of the long-range corrections to the surface tension and to the configuration ...

Amer Chemical Soc2015

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

Experimental study and thermodynamic description of the Au-Cu-Ge system

Christian Leinenbach, Shan Jin

Phase equilibria in the Au-Cu-Ge ternary system, including the solid state phase relations at 450 degrees C as well as four vertical sections, were studied by means of scanning electron microscopy (SEM), electron probe microanalysis (EPMA), X-ray diffracti ...

Elsevier Science Sa2014

Discrete stochastic heat equation driven by fractional noise

Kamran Kalbasi

We consider the parabolic Anderson model on

\mathbb{Z}^d

driven by fractional noise. We prove that it has a mild solution given by Feynman-Kac representation which coincides with the partition function of a directed polymer in a fractional Brownian envir ...

EPFL2014

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

Investigation of network flexibility and identification of reaction essentiality of human host cells infected by S. flexneri

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

We have developed a consistently reduced core model for HeLa based on the genome scale human reconstruction. This reduced model includes the central carbon pathways, the electron transport chains, all the necessary transport and exchange reactions and the ...

2013

Thermodynamic study and re-assessment of the Ge-Ni system

Christian Leinenbach, Robert Andrew Watson, Shan Jin

The enthalpies of formation of the intermetallic compounds in the Ge-Ni binary system have been determined by calorimetric measurement and first-principles calculations. Based on the results obtained and information available in the literature, the phase d ...

Pergamon-Elsevier Science Ltd2012

Probing the Interaction Between a Surfactant-Cobalt(III) Complex and Bovine Serum Albumin

Hubert van den Bergh, Georges Wagnières

The mechanism of binding of the surfactant-cobalt(III) complex, cis-[Co(phen) 2(C 14H 29NH 2)Cl](ClO 4) 2{dot operator}3H 2O (phen = 1,10-phenanthroline, C 14H 29NH 2 = tetradecylamine) with bovine serum albumin (BSA) was investigated by UV-vis absorption, ...

Springer US2012

Looping probabilities of elastic chains: A path integral approach

John Maddocks, Ludovica Cotta-Ramusino

We consider an elastic chain at thermodynamic equilibrium with a heat bath, and derive an approximation to the probability density function, or pdf, governing the relative location and orientation of the two ends of the chain. Our motivation is to exploit ...

2010

Efficient estimators for quantum instanton evaluation of the kinetic isotope effects: Application to the intramolecular hydrogen transfer in pentadiene

Graph Chatbot

Chat with Graph Search

Thermodynamic properties of highly frustrated quantum spin ladders: Influence of many-particle bound states

Controlling the Long-Range Corrections in Atomistic Monte Carlo Simulations of Two-Phase Systems

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

Experimental study and thermodynamic description of the Au-Cu-Ge system

Discrete stochastic heat equation driven by fractional noise

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

Investigation of network flexibility and identification of reaction essentiality of human host cells infected by S. flexneri

Thermodynamic study and re-assessment of the Ge-Ni system

Probing the Interaction Between a Surfactant-Cobalt(III) Complex and Bovine Serum Albumin

Looping probabilities of elastic chains: A path integral approach

Thermodynamic properties of highly frustrated quantum spin ladders: Influence of many-particle bound states

Thermodynamic study and re-assessment of the Ge-Ni system

Controlling the Long-Range Corrections in Atomistic Monte Carlo Simulations of Two-Phase Systems

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

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

Discrete stochastic heat equation driven by fractional noise

Investigation of network flexibility and identification of reaction essentiality of human host cells infected by S. flexneri

Experimental study and thermodynamic description of the Au-Cu-Ge system

Probing the Interaction Between a Surfactant-Cobalt(III) Complex and Bovine Serum Albumin

Looping probabilities of elastic chains: A path integral approach