Publications related to Ionic bonding

Solvation Free Energies from Machine Learning Molecular Dynamics

Nicola Marzari, Nicéphore Arthur François Bonnet

The present work proposes an extension to the approach of [Xi, C; et al. J. Chem. Theory Comput. 2022, 18, 6878] to calculate ion solvation free energies from first-principles (FP) molecular dynamics (MD) simulations of a hybrid solvation model. The approa ...

Amer Chemical Soc2024

Size dependence of second-harmonic scattering from nanoparticles: Disentangling surface and electrostatic contributions

Sylvie Roke, Arianna Marchioro, Bingxin Chu

Polarimetric angle-resolved second-harmonic scattering (AR-SHS) is an all-optical tool enabling the study of unlabeled interfaces of nano-sized particles in an aqueous solution. As the second harmonic signal is modulated by interference between nonlinear c ...

AIP Publishing2023

Deriving Major Ion Concentrations at High Resolution from Continuous Electrical Conductivity Measurements in Karst Systems

Paolo Benettin

Time series of hydrochemical parameters support the investigation of dominant karst hydrological processes and conceptual model structures. Nevertheless, high costs for sample collection and analyses cause hydrochemical data to be rarely available at a suf ...

SPRINGER INTERNATIONAL PUBLISHING AG2023

Tunnel junction sensing of TATP explosive at the single-molecule level

Helena Miljkovic, Radomir Zikic

Triacetone triperoxide (TATP) is a highly potent homemade explosive commonly used in terrorist attacks. Its detection poses a significant challenge due to its volatility, and the lack of portability of current sensing techniques. To address this issue, we ...

Cambridge2023

koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals

Nicola Marzari, Nicola Colonna, Edward Baxter Linscott, Ngoc Linh Nguyen, Giovanni Borghi, Riccardo De Gennaro, Andrea Ferretti

Over the past decade we have developed Koopmans functionals, a computationally efficient approach for predicting spectral properties with an orbital-density-dependent functional framework. These functionals impose a generalized piecewise linearity conditio ...

Washington2023

Understanding the role of Hubbard corrections in the rhombohedral phase of BaTiO3

Nicola Marzari, Iurii Timrov, Michele Kotiuga, Lorenzo Bastonero

We present a first-principles study of the low-temperature rhombohedral phase of BaTiO3 using Hubbardcorrected density-functional theory. By employing density-functional perturbation theory, we compute the onsite Hubbard U for Ti(3d) states and the intersi ...

College Pk2023

Liposomes and Lipid Droplets Display a Reversal of Charge-Induced Hydration Asymmetry

Sylvie Roke, Nathan Dupertuis, Saranya Pullanchery Sankara Narayanan

The unique properties of water are critical for life. Water molecules have been reported to hydrate cations and anions asymmetrically in bulk water, being a key element in the balance of biochemical interactions. We show here that this behavior extends to ...

Washington2023

Anionic character of the conduction band of sodium chloride

Klaus Kern, Abhishek Grewal

The alkali halides are ionic compounds. Each alkali atom donates an electron to a halogen atom, leading to ions with full shells. The valence band is mainly located on halogen atoms, while, in a traditional picture, the conduction band is mainly located on ...

NATURE PORTFOLIO2022

Enhancement of Pressure-Sensitive Adhesive by CO2 Laser Treatment

Dario Floreano, Vivek Ramachandran, Yegor Piskarev, Jun Shintake, Michael Dickey, Jianhang Yang

Pressure-sensitive adhesives (PSAs) are polymeric films that can be adhered to and detached from surfaces without leaving residue. Researchers are looking to enhance the bond strength between PSAs and different substrates. It can be achieved by tuning PSA' ...

2022

Chat with Graph Search

Ask any question about EPFL courses, lectures, exercises, research, news, etc. or try the example questions below.

DISCLAIMER: The Graph Chatbot is not programmed to provide explicit or categorical answers to your questions. Rather, it transforms your questions into API requests that are distributed across the various IT services officially administered by EPFL. Its purpose is solely to collect and recommend relevant references to content that you can explore to help you answer your questions.

Ionic bonding

Solvation Free Energies from Machine Learning Molecular Dynamics

Size dependence of second-harmonic scattering from nanoparticles: Disentangling surface and electrostatic contributions

Deriving Major Ion Concentrations at High Resolution from Continuous Electrical Conductivity Measurements in Karst Systems

Tunnel junction sensing of TATP explosive at the single-molecule level

koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals

Understanding the role of Hubbard corrections in the rhombohedral phase of BaTiO3

Liposomes and Lipid Droplets Display a Reversal of Charge-Induced Hydration Asymmetry

Mechanistic Insight into Supramolecular Polymerization in Water Tunable by Molecular Geometry

Anionic character of the conduction band of sodium chloride

Enhancement of Pressure-Sensitive Adhesive by CO2 Laser Treatment

Graph Chatbot

Chat with Graph Search

koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals

Deriving Major Ion Concentrations at High Resolution from Continuous Electrical Conductivity Measurements in Karst Systems

Tunnel junction sensing of TATP explosive at the single-molecule level

Anionic character of the conduction band of sodium chloride

Solvation Free Energies from Machine Learning Molecular Dynamics

Size dependence of second-harmonic scattering from nanoparticles: Disentangling surface and electrostatic contributions

Understanding the role of Hubbard corrections in the rhombohedral phase of BaTiO3

Liposomes and Lipid Droplets Display a Reversal of Charge-Induced Hydration Asymmetry

Mechanistic Insight into Supramolecular Polymerization in Water Tunable by Molecular Geometry

Enhancement of Pressure-Sensitive Adhesive by CO2 Laser Treatment