Multiconfigurational SCF and Short-Range DFT Combined with Polarizable Density Embedding: Comparison of Linear-Response and State-Specific Solvatochromic Shifts of Acrolein and <i>Para</i>-nitrophenolate in Water-Reference-Cited by-同舟云学术

Multiconfigurational SCF and Short-Range DFT Combined with Polarizable Density Embedding: Comparison of Linear-Response and State-Specific Solvatochromic Shifts of Acrolein and Para-nitrophenolate in Water

Published:2022-09-22 Issue:10 Volume:18 Page:6231-6239
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Van den Heuvel Willem¹^ORCID,Reinholdt Peter¹^ORCID,Jensen Hans Jørgen Aa.¹,Kongsted Jacob¹^ORCID

Affiliation:

1. Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, DK-5230 Odense M, Denmark

Funder

Danmarks Frie Forskningsfond

Novo Nordisk Fonden

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.2c00739

Reference59 articles.

1. Quantum Mechanical Continuum Solvation Models

2. Modeling environment effects on spectroscopies through QM/classical models

3. Solvent-Shift Effects on Electronic Spectra and Excited-State Dipole Moments and Polarizabilities

4. Principles and Applications of Solvatochromism

Cited by 3 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Analytic geometric gradients for the polarizable density embedding model;International Journal of Quantum Chemistry;2023-06-15

2. Embedding Beyond Electrostatics: The Extended Polarizable Density Embedding Model;J PHYS CHEM B;2023

3. Embedding Beyond Electrostatics: The Extended Polarizable Density Embedding Model;The Journal of Physical Chemistry B;2023-04-01