Publication

Self-consistent continuum solvation (SCCS): The case of charged systems

Related publications (31)

Molecular ordering effects in bulk and at lipid/water nanoscopic interfaces: A story of water, light, and order

Water is ubiquitous on Earth, playing a critical role for a plethora of structures, processes and chemical reactions in nature. Its unique physicochemical properties originate mainly from its hydrogen bond network. Despite its recognized importance, many a ...

EPFL2021

An automated calibration framework and open source tools for 3D lake hydrodynamic models

Alfred Johny Wüest, Damien Bouffard, Theo Baracchini, Andrea Cimatoribus

Understanding lake dynamics is crucial to provide scientifically credible information for ecosystem management. In this context, three-dimensional hydrodynamic models are a key information source to assess critical but often subtle changes in lake dynamics ...

2020

Evaluating salient object detection in natural images with multiple objects having multi-level saliency

Sabine Süsstrunk, Gökhan Yildirim

Salient object detection is evaluated using binary ground truth (GT) with the labels being salient object class and background. In this study, the authors corroborate based on three subjective experiments on a novel image dataset that objects in natural im ...

2020

Thermal spin crossover in Fe(ii) and Fe(iii). Accurate spin state energetics at the solid state

Sergio Vela Llausi, Maria Fumanal Quintana

The thermal spin crossover (SCO) phenomenon refers to an entropy-driven spin transition in some materials based on d(6)-d(9) transition metal complexes. While its molecular origin is well known, intricate SCO behaviours are increasingly common, in which th ...

ROYAL SOC CHEMISTRY2020

Chemical machine learning with kernels: The impact of loss functions

Volkan Cevher, Quoc Tran Dinh, Sandip De, Van Quang Nguyen, Junhong Lin

Machine learning promises to accelerate materials discovery by allowing computational efficient property predictions from a small number of reference calculations. As a result, the literature has spent a considerable effort in designing representations tha ...

2019

Folded-Tube Soft Pneumatic Actuators for Bending

Wyatt Marshall Felt

This article presents a model and experimental results for a new class of bending soft pneumatic actuators (SPAs) made from a single section of thin-walled flexible tubing. The actuator is formed by creasing the tubing into fin-like rectangular folds and i ...

MARY ANN LIEBERT, INC2019

Locomotion and cadence detection using a single trunk-fixed accelerometer: validity for children with cerebral palsy in daily life-like conditions

Kamiar Aminian, Anisoara Ionescu, Lena Carcreff, Stéphane Armand

BACKGROUND: Physical therapy interventions for ambulatory youth with cerebral palsy (CP) often focus on activity-based strategies to promote functional mobility and participation in physical activity. The use of activity monitors validated for this populat ...

BioMed Central2019

Head motion measurement and correction using FID navigators

Tobias Kober, Maryna Volodimirivna Waszak

Purpose: To develop a novel framework for rapid, intrinsic head motion measurement in MRI using FID navigators (FIDnavs) from a multichannel head coil array. ...

WILEY2019

Koopmans-Compliant Functionals and Potentials and Their Application to the GW100 Test Set

Nicola Marzari, Ngoc Linh Nguyen, Nicola Colonna, Andrea Ferretti

Koopmans-compliant (KC) functionals have been shown to provide accurate spectral properties through a generalized condition of piecewise linearity of the total energy as a function of the fractional addition/removal of an electron to/from any orbital. We a ...

AMER CHEMICAL SOC2019

Specific Ion Effects at the Interface of Nanometer-Sized Droplets in Water: Structure and Stability

Sylvie Roke, Evangelia Zdrali, Halil Ibrahim Okur

The interaction of ions with interfaces influences numerous processes in chemistry, physics, and biology, while different ion species behave differently at hydrophobic or hydrophilic interfaces. Despite its importance, ion specificity and its relation to s ...

2019

Chemical machine learning with kernels: The key impact of loss functions

Volkan Cevher, Sandip De, Van Quang Nguyen, Junhong Lin

Machine learning promises to accelerate materials discovery by allowing computational efficient property predictions from a small number of reference calculations. As a result, the literature spent a considerable effort in designing representations that ca ...

2018