Torsional Potentials of Glyoxal, Oxalyl Halides, and Their Thiocarbonyl Derivatives: Challenges for Popular Density Functional Approximations-Reference-Cited by-同舟云学术

Torsional Potentials of Glyoxal, Oxalyl Halides, and Their Thiocarbonyl Derivatives: Challenges for Popular Density Functional Approximations

Published:2018-07-16 Issue:9 Volume:14 Page:4806-4817
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Tahchieva Diana N.¹,Bakowies Dirk¹,Ramakrishnan Raghunathan¹,von Lilienfeld O. Anatole¹^ORCID

Affiliation:

1. Institute of Physical Chemistry and National Center for Computational Design and Discovery of Novel Materials (MARVEL), Department of Chemistry, University of Basel, Klingelbergstrasse 80, CH-4056 Basel, Switzerland

Funder

Schweizerischer Nationalfonds zur F?rderung der Wissenschaftlichen Forschung

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.8b00174

Reference187 articles.

1. Fluorescence enhancement in crystals tuned by a molecular torsion angle: a model to analyze structural impact

2. Thermochromism in the poly(3-alkylthiophene)s: A study of conformational defects by photoelectron spectroscopy

3. The role of the backbone torsion in protein folding

4. Torsional potential of π-conjugated molecules using the localized Hartree–Fock Kohn–Sham exchange potential

5. First-principles computational studies of the torsional potential energy surface of the sec-butyl radical

Cited by 10 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. A machine learning-based high-precision density functional method for drug-like molecules;Artificial Intelligence Chemistry;2024-06

2. Small-Basis Set Density-Functional Theory Methods Corrected with Atom-Centered Potentials;Journal of Chemical Theory and Computation;2022-04-12

3. Fast and Accurate Quantum Mechanical Modeling of Large Molecular Systems Using Small Basis Set Hartree–Fock Methods Corrected with Atom-Centered Potentials;Journal of Chemical Theory and Computation;2022-03-21

4. Unknown Knowns: Case studies in uncertainties in the computation of thermochemical parameters;Chemical Physics;2021-10

5. Performance of small basis set Hartree–Fock methods for modeling non-covalent interactions;Electronic Structure;2021-09-01