Publications associées à Fate of Cadmium and Lead Nitrates in Water

Publications associées (7)

Force field for halide and alkali ions in water based on single-ion and ion-pair thermodynamic properties for a wide range of concentrations

A classical non-polarizable force field for the common halide (F-, Cl-, Br-, and I-) and alkali (Li+, Na+, K+, and Cs+) ions in SPC/E water is presented. This is an extension of the force field developed by Loche et al. for Na+, K+, Cl-, and Br- (JPCB 125, ...

AIP Publishing2024

Linear Solvation-energy Relationships (lser) and Equation-of-state Thermodynamics: on the Extraction of Thermodynamic Information From the Lser Database

Vassily Hatzimanikatis

There is a remarkable wealth of thermodynamic information in freely accessible databases, the LSER database being a classical example. The LSER, or Abraham solvation parameter model, is a very successful predictive tool in a variety of applications in the ...

MDPI2023

A Machine Learning Model of Chemical Shifts for Chemically and Structurally Diverse Molecular Solids

Artur Andrzej Stefaniuk, David Lyndon Emsley, Michele Ceriotti, Manuel Cordova, Albert Hofstetter, Federico Maria Paruzzo

Nuclear magnetic resonance (NMR) chemical shifts are a direct probe of local atomic environments and can be used to determine the structure of solid materials. However, the substantial computational cost required to predict accurate chemical shifts is a ke ...

2022

Expanding the boundaries of ligand-target modeling by exascale calculations

Ursula Röthlisberger, Viacheslav Bolnykh

Molecular simulations and molecular docking are widely used tools to investigate ligand/target interactions and in drug design. High-performance computing (HPC) is boosting both the accuracy and predictive power of these approaches. With the advent of exas ...

WILEY2021

Building blocks for commodity augmented reality-based molecular visualization and modeling in web browsers

Luciano Andres Abriata

For years, immersive interfaces using virtual and augmented reality (AR) for molecular visualization and modeling have promised a revolution in the way how we teach, learn, communicate and work in chemistry, structural biology and related areas. However, m ...

2020

Water Inhibition of Oxymethylene Dimethyl Ether Synthesis over Zeolite H-Beta: A Combined Kinetic and in Situ ATR-IR Study

Oliver Kröcher, Christophe Jean Baranowski, Thibault Xavier Florian Fovanna

The effect of water on the kinetics of oxymethylene dimethyl ether (OME) synthesis from dimethoxymethane (OME1) and trioxane (TRI) has been investigated in a combined kinetic and in situ infrared spectroscopy study. The kinetic study revealed that a water ...

AMER CHEMICAL SOC2020

Accurate molecular polarizabilities with coupled cluster theory and machine learning

Michele Ceriotti, David Mark Wilkins, Andrea Grisafi

The molecular dipole polarizability describes the tendency of a molecule to change its dipole moment in response to an applied electric field. This quantity governs key intra- and intermolecular interactions, such as induction and dispersion; plays a vital ...

2019