Figure - PMC

Skip to main content

An official website of the United States government

Here's how you know

Here's how you know

Official websites use .gov
A .gov website belongs to an official government organization in the United States.

Secure .gov websites use HTTPS
A lock ( ) or https:// means you've safely connected to the .gov website. Share sensitive information only on official, secure websites.

View full-text article in PMC

. 2021 Nov 29;26(23):7247. doi: 10.3390/molecules26237247

Search in PMC
Search in PubMed
View in NLM Catalog
Add to search

© 2021 by the authors.

Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).

PMC Copyright notice

(a) Fully converged ML-MCTDH diabatic electronic populations of DMABN in solvent from dynamics starting in the La state. Based on the pt(SS+LR)-PCM/wB97X-D3/cc-pVDZ level of theory and including two explicit solvent molecules except for the cyclohexane case. The light grey lines are the DD-vMCG results for the gas phase and micro-solvated DMABN in water for comparison. (b) Diabatic potential energy surfaces and diabatic couplings along the normal modes previously defined as most important for the water micro-solvated system described at the TDAwB97X-D3/pt(SS+LR)-CPCM/cc-pVDZ level of theory.