Metal ion modeling using classical mechanics

P Li, KM Merz Jr - Chemical reviews, 2017 - ACS Publications
Metal ions play significant roles in numerous fields including chemistry, geochemistry,
biochemistry, and materials science. With computational tools increasingly becoming …

Superfluid helium droplets: a uniquely cold nanomatrix for molecules and molecular complexes

JP Toennies, AF Vilesov - Angewandte Chemie International …, 2004 - Wiley Online Library
Herein, recent experiments on the spectroscopy and chemical reactions of molecules and
complexes embedded in helium droplets are reviewed. In the droplets, a high spectroscopic …

Unimolecular Reaction Dynamics: Theory and Experiments

T Baer - 1996 - academic.oup.com
This book provides a penetrating and comprehensive description of energy selected
reactions from a theoretical as well as experimental view. Three major aspects of …

New combining rules for rare gas van der Waals parameters

M Waldman, AT Hagler - Journal of computational chemistry, 1993 - Wiley Online Library
New combining rules are proposed for the well depth, ϵ, and interaction distance, σ,
describing nonbonded interatomic forces for rare gas pair interactions. Concepts underlying …

Inadequacy of the Lorentz-Berthelot combining rules for accurate predictions of equilibrium properties by molecular simulation

J Delhommelle, P Millié - Molecular Physics, 2001 - Taylor & Francis
Though molecular beam experiments have revealed deficiencies in the Lorentz-Berthelot
combining rules, these rules are still used widely to parametrize effective pair potential …

The van der Waals potentials between all the rare gas atoms from He to Rn

KT Tang, JP Toennies - The Journal of chemical physics, 2003 - pubs.aip.org
The interatomic potentials between members of the rare gas family of atoms provide the
largest class of chemically identical atoms which interact via van der Waals potentials. 1, 2 …

A new determination of the ground state interatomic potential for He2

RA Aziz, FRW McCourt, CCK Wong - Molecular Physics, 1987 - Taylor & Francis
A simple accurate potential of the HFD-B form, which appears to be the best characterization
of the He-He interaction constructed to date, is presented. It has been fitted to low …

Successive capture and coagulation of atoms and molecules to small clusters in large liquid helium clusters

M Lewerenz, B Schilling, JP Toennies - The Journal of chemical …, 1995 - pubs.aip.org
The multiple pickup of up to 30 foreign particles by large (N≳ 103 atoms) liquid helium
clusters and the formation of clusters of the foreign particles within the helium cluster has …

Ground state potential energy curves for and A coupled-cluster study

SM Cybulski, RR Toczyłowski - The Journal of Chemical Physics, 1999 - pubs.aip.org
Potential energy curves for three homonuclear (He 2, Ne 2, Ar 2) and three heteronuclear
(He–Ne, He–Ar, Ne–Ar) rare gas dimers are presented. The curves were calculated using …

Generalized correlations in terms of polarizability for van der Waals interaction potential parameter calculations

R Cambi, D Cappelletti, G Liuti, F Pirani - The Journal of chemical …, 1991 - pubs.aip.org
General correlations between van der Waals interaction potential parameters and
polarizabilities of the interacting neutral–neutral partners of any nature are presented and …