PNNL

XAFS Debye-Waller factors in aqueous Cr+3 from molecular dynamics

Prediction of extended x-ray-absorption fine-structure spectra from molecular interaction models: Na+(H2O)(n)-MgO (100) interface

Dynamical Nucleation Theory: A New Molecular Approach to Vapor-Liquid Nucleation

Variational Transition State Theory of Vapor Phase Nucleation

Dynamical Nucleation Theory: Calculation of Condenstion Rate Constants for Small Water Clusters

CTCI Advisory Board

The Computational and Theoretical Chemistry Institute (CTCI), benefits from the advice, opinions, and support of our advisory panel of experts from academia, industry, and other national laboratories.

Jessica Skidmore

Physical Detection Systems and Deployment - Leadership

Understanding the Sensitivity of Nucleation Kinetics: A Case Study on Water

Dynamical benchmarks of the nucleation kinetics of water