DFT + F12 QFFs for Cost-Effective Rovibrational Spectral Data Predictions of Ground and Excited Electronic States-Reference-Cited by-同舟云学术

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DFT + F12 QFFs for Cost-Effective Rovibrational Spectral Data Predictions of Ground and Excited Electronic States

Published:2024-01-17 Issue:3 Volume:20 Page:1324-1336
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Garrett Noah R.¹,Davis Megan C.²³^ORCID,Fortenberry Ryan C.¹^ORCID

Affiliation:

1. Department of Chemistry & Biochemistry, University of Mississippi, University, Mississippi 38677-1848, United States

2. Theoretical Division, T-1, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States

3. Center for Nonlinear Studies, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States

Funder

Division of Chemistry

Los Alamos National Laboratory

Office of STEM Engagement

Office of Integrative Activities

University of Mississippi

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.3c01179

Reference89 articles.

1. Knowledge Gaps in the Cometary Spectra of Oxygen-bearing Molecular Cations

2. An Updated Fluorescence Emission Model of CO+ for Cometary Science. Mon. Not. R. Astron. Soc., 2024, accepted.

3. High-throughput quantum chemistry: empowering the search for molecular candidates behind unknown spectral signatures in exoplanetary atmospheres

4. Quantum Chemistry Meets Spectroscopy for Astrochemistry: Increasing Complexity toward Prebiotic Molecules

5. Diving for Accurate Structures in the Ocean of Molecular Systems with the Help of Spectroscopy and Quantum Chemistry

Cited by 2 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. Vibrational and Rovibrational Spectroscopic Data for the Ground and First-Excited States of Phosgene (COCl₂), Formic Acid (HCOOH), and Chloroformic Acid (ClCOOH);The Journal of Physical Chemistry A;2024-09-10

2. Picking up Good Vibrations through Quartic Force Fields and Vibrational Perturbation Theory;The Journal of Physical Chemistry Letters;2024-06-14

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