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Related publications (30)

Multi-scale approach for the prediction of atomic scale properties

Michele Ceriotti, Jigyasa Nigam, Andrea Grisafi

Electronic nearsightedness is one of the fundamental principles that governs the behavior of condensed matter and supports its description in terms of local entities such as chemical bonds. Locality also underlies the tremendous success of machine-learning ...

2021

Charge transfer across C-H center dot center dot center dot O hydrogen bonds stabilizes oil droplets in water

Sylvie Roke, Saranya Pullanchery Sankara Narayanan, Sergey Kulik, Benjamin Rehl

The hydrophobic-water interface plays a key role in biological interactions. However, both the hydrophobic-water interfacial molecular structure and the origin of the negative zeta potential of hydrophobic droplets in water are heavily contested. We report ...

American Association for the Advancement of Science2021

Impact of quantum-chemical metrics on the machine learning prediction of electron density

Anne-Clémence Corminboeuf, Ksenia Briling, Alberto Fabrizio

Machine learning (ML) algorithms have undergone an explosive development impacting every aspect of computational chemistry. To obtain reliable predictions, one needs to maintain a proper balance between the black-box nature of ML frameworks and the physics ...

AMER INST PHYSICS2021

Fabrication of zipping electrostatic actuators incorporating inkjet-printed layers

Herbert Shea, Samuel Rosset, Giulio Grasso

Zipping electrostatic actuators operate by bending flexible electrodes using electrostatic forces. This principle allows the use of a wide range of dielectric and conductive materials. Additive Manufacturing (AM) techniques can be used to fabricate these a ...

SPIE-INT SOC OPTICAL ENGINEERING2021

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

Nathan Dupertuis

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

Self-Assembly at Water Nanodroplet Interfaces Quantified with Nonlinear Light Scattering

Sylvie Roke, Nikolay Smolentsev

The interfaces of water micro- and nanodroplets drive environmental, medical, catalytic, biological, and chemical biphasic processes. The interfacial droplet structure and electrostatics greatly determine the reactivity and efficiency of these processes. D ...

AMER CHEMICAL SOC2020

Spatial Charge Separation as the Origin of Anomalous Stark Effect in Fluorous 2D Hybrid Perovskites

Mohammad Khaja Nazeeruddin, Jacques-Edouard Moser, Giulia Grancini, Valentin Ianis Emmanuel Queloz, Inés Garcia Benito, Marine Eva Fedora Bouduban, Alexander Fedorovskiy

2D hybrid perovskites (2DP) are versatile materials, whose electronic and optical properties can be tuned through the nature of the organic cations (even when those are seemingly electronically inert). Here, it is demonstrated that fluorination of the orga ...

2020

On the stability and necessary electrophoretic mobility of bare oil nanodroplets in water

Sylvie Roke, Saranya Pullanchery Sankara Narayanan, Halil Ibrahim Okur, Hilton Barbosa De Aguiar, Sergey Kulik

Hydrophobic oil droplets, particles, and air bubbles can be dispersed in water as kinetically stabilized dispersions. It has been established since the 19th century that such objects harbor a negative electrostatic potential roughly twice larger than the t ...

AMER INST PHYSICS2020

The role of histone tails in nucleosome stability: An electrostatic perspective

Alessandro Samuele Patelli

We propose a methodology for the study of protein-DNA electrostatic interactions and apply it to clarify the effect of histone tails in nucleosomes. This method can be used to correlate electrostatic interactions to structural and functional features of pr ...

2020

Effect of input voltage frequency on the distribution of electrical stresses on the cell surface based on single-cell dielectrophoresis analysis

Philippe Renaud, Hanie Kavand

Electroporation is defined as cell membrane permeabilization under the application of electric fields. The mechanism of hydrophilic pore formation is not yet well understood. When cells are exposed to electric fields, electrical stresses act on their surfa ...

Nature Research2020

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