Search

Categories

Analytical Chemistry

(1)

Energy

(1)

Physical Chemistry

(5)

Theoretical and Computational Chemistry

(4)

Content Types

Working Paper

(5)

Published Date

Over 3 years

(3)

Last 3 years

(2)

Last 12 months

(2)

Keywords

liquid structure

Authors

5 results in Keywords: liquid structure

Physical Chemistry

Data-Driven Many-Body Models with Chemical Accuracy for CH4/H2O Mixtures

Marc Riera, Alan Hirales, Raja Ghosh, Paesani Lab

Version 1 posted 05 October 2020

484

Downloads

Physical Chemistry

A Molecular Mechanism for Azeotrope Formation in Ethanol/benzene Binary Mixtures Through Gibbs Ensemble Monte Carlo Simulation

Dongyang Li, Ziqi Gao, Naveen Kumar Vasudevan, Hong Li, Xin Gao, Xingang Li, Li Xi

Version 1 posted 31 December 2019

736

Downloads

Physical Chemistry

On the Relationship Between Hydrogen-Bonding Motifs and the 1b1 Splitting in the X-ray Emission Spectrum of Liquid Water

Vinicius Cruzeiro, Andrew Wildman, Xiasong Li, Paesani Lab

Version 1 posted 23 December 2020

335

Downloads

Physical Chemistry

Revealing the complex structure of molten FLiBe (2LiF−BeF2) by experimental x-ray scattering, neutron scattering, and deep neural network-based molecular dynamics

Sean Fayfar, Rajni Chahal, Haley Williams, D. Nathanael Gardner, Guiqiu Zheng, David Sprouster, Joerg Neuefeind, Dan Olds, Andrea Hwang, Joanna Mcfarlane, Ryan C. Gallagher, Mark Asta, Stephen Lam, Raluca O. Scarlat, Boris Khaykovich

Version 1 posted 13 July 2023

347

Downloads

Physical Chemistry

Structural Evolution of Water-in-Propylene Carbonate Mixtures Revealed by Experimental Raman Spectroscopy and Molecular Dynamics

Jessica B. Clark, Tai Bowling-Charles, Shamma Jabeen Proma, Biswajit Biswas, David T. Limmer, Heather C. Allen

Version 1 posted 15 May 2023

248

Downloads