An Embedded Fragment Method for Molecules in Strong Magnetic Fields-Reference-Cited by-同舟云学术

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An Embedded Fragment Method for Molecules in Strong Magnetic Fields

Published:2022-11-22 Issue:12 Volume:18 Page:7412-7427
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Speake Benjamin T.¹^ORCID,Irons Tom J. P.¹^ORCID,Wibowo Meilani¹^ORCID,Johnson Andrew G.¹^ORCID,David Grégoire¹²^ORCID,Teale Andrew M.¹³^ORCID

Affiliation:

1. School of Chemistry, University of Nottingham, University Park, Nottingham, NG7 2RD, United KIngdom

2. Univ Rennes, CNRS, ISCR (Institut des Sciences Chimiques de Rennes)-UMR 6226, F-35000 Rennes, France

3. Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, N-0315 Oslo, Norway

Funder

Royal Society

H2020 European Research Council

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.2c00865

Reference137 articles.

1. Ab initio studies of cyclic water clusters (H2O)n, n=1–6. I. Optimal structures and vibrational spectra

2. Ab initio studies of cyclic water clusters (H2O)n, n=1–6. II. Analysis of many‐body interactions

3. Development of transferable interaction models for water. IV. A flexible, all-atom polarizable potential (TTM2-F) based on geometry dependent charges derived from an ab initio monomer dipole moment surface

4. Development of transferable interaction models for water. II. Accurate energetics of the first few water clusters from first principles

5. Density functional theory for systems of very many atoms

Cited by 4 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. Efficient approximate screening techniques for integrals over London atomic orbitals;The Journal of Chemical Physics;2024-07-12

2. Insight on Gaussian Basis Set Truncation Errors in Weak to Intermediate Magnetic Fields with an Approximate Hamiltonian;The Journal of Physical Chemistry A;2023-12-16

3. Semiempirical Methods for Molecular Systems in Strong Magnetic Fields;Journal of Chemical Theory and Computation;2023-09-06

4. Molecular charge distributions in strong magnetic fields: a conceptual and current DFT study;Molecular Physics;2022-11-24

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