Molecular thermodynamics of metabolism: hydration quantities and the equation-of-state approach

Publications associées (29)

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Mechanistic Insight into Supramolecular Polymerization in Water Tunable by Molecular Geometry

Lukas Pfeifer

Supramolecular self-assembly in water based on non-covalent bonding is attracting major attention due to the potential of hydrogels and aqueous polymers in biomedical applications. Although supramolecular polymerization in organic solvents is well establis ...

CHINESE CHEMICAL SOC2022

Experimental Method to Distinguish between a Solution and a Suspension

Francesco Stellacci, Quy Ong Khac, Xufeng Xu, Ting Mao, Paulo Henrique Jacob Silva

Dispersion of objects in a fluid phase can be classified as solutions (Gibbs free energy of mixing, Delta G(mix) < 0) or suspensions (Delta G(mix) > 0) depending on their thermodynamic stability. Small objects tend to form solutions, larger ones suspension ...

WILEY2022

Electric metal contacts to monolayer blue phosphorus: electronic and chemical properties

Xiao Zhou, Cheng Chen, Pengfei Ou

The contact nature when monolayer blue phosphorus (blueP) interfaces with three transition metal electrodes (i. e., Pd, Ir, and Pt) was unraveled by the ab initio density functional theory calculations. Specifically, n-type Schottky contact is observed for ...

ELSEVIER2022

Modeling non-covalent interactions in condensed phase

Veronika Juraskova

The modeling of non-covalent interactions, solvation effects, and chemical reactions in complex molecular environment is a challenging task. Current state-of-the-art approaches often rely on static computations using implicit solvent models and harmonic ap ...

EPFL2022

Fast global spectral methods for three-dimensional partial differential equations

Daniel Kressner, Christoph Max Strössner

Global spectral methods offer the potential to compute solutions of partial differential equations numerically to very high accuracy. In this work, we develop a novel global spectral method for linear partial differential equations on cubes by extending th ...

OXFORD UNIV PRESS2022

Adaptive analysis-aware defeaturing

Ondine Gabrielle Chanon

Removing geometrical details from a complex domain is a classical operation in computer aided design for simulation and manufacturing. This procedure simplifies the meshing process, and it enables faster simulations with less memory requirements. However, ...

EPFL2022

Adaptive analysis-aware defeaturing

Annalisa Buffa, Rafael Vazquez Hernandez, Ondine Gabrielle Chanon

2022

Predicting hot-electron free energies from ground-state data

Michele Ceriotti, Federico Grasselli, Chiheb Ben Mahmoud

Machine-learning potentials are usually trained on the ground-state, Born-Oppenheimer energy surface, which depends exclusively on the atomic positions and not on the simulation temperature. This disregards the effect of thermally excited electrons, that i ...

AMER PHYSICAL SOC2022

Effects of surface wettability on (001)-WO3 and (100)-WSe2: A spin-polarized DFT-MD study

Kevin Sivula, Rangsiman Ketkaew

An extensive understanding of WO3 and WSe2 bulk crystalline structures and explicit solvent effects on (001)-WO3 and (100)-WSe2 facets are essential for design of efficient (photo) electrocatalysts. The atomistic level understanding of both WO(3 )and WSe2 ...

ELSEVIER2022

A comprehensive framework for hard-magnetic beams: Reduced-order theory, 3D simulations, and experiments

Pedro Miguel Nunes Pereira de Almeida Reis, Dong Yan, Arefeh Abbasi

Thin beams made of magnetorheological elastomers embedded with hard-magnetic particles (hard-MREs) are capable of large deflections under an applied magnetic field. We propose a comprehensive framework, comprising a beam model and 3D finite element modelin ...

PERGAMON-ELSEVIER SCIENCE LTD2022

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