The DOI matches its Crossref record; 1 of the 1 references it cites were found in a registry or an index.
Intrinsic Atomic Orbitals: An Unbiased Bridge between Quantum Theory and Chemical Concepts
Open accessAbstract
Modern quantum chemistry can make quantitative predictions on an immense array of chemical systems. However, the interpretation of those predictions is often complicated by the complex wave function expansions used. Here we show that an exceptionally simple algebraic construction allows for defining atomic core and valence orbitals, polarized by the molecular environment, which can exactly represent self-consistent field wave functions. This construction provides an unbiased and direct connection between quantum chemistry and empirical chemical concepts, and can be used, for example, to calculate the nature of bonding in molecules, in chemical terms, from first principles. In particular, we find consistency with electronegativities (χ), C 1s core-level shifts, resonance substituent parameters (σR), Lewis structures, and oxidation states of transition-metal complexes.
Overview
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Integrity signals
Registry
Cites
Statistics
Verification
Claims the paper makes
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Self-check
Percentages, sums and reported differences re-computed from the paper’s own numbers.
The self-check needs the paper’s full text.
Citations
Cites
Generalized Gradient Approximation Made Simple
Perdew, J. P., Burke, K., & Ernzerhof, M. (1996) · Physical Review Letters · doi:10.1103/physrevlett.77.3865 · Cited by 215,824
Cited by
P y SCF: the Python‐based simulations of chemistry framework
Sun, Q., Berkelbach, T. C., Blunt, N. S., Booth, G. H., Guo, S., Li, Z., Liu, J., McClain, J. D., Sayfutyarova, E. R., Sharma, S., et al. (2018) · WIREs Computational Molecular Science · doi:10.1002/wcms.1340 · Cited by 1,741
Recent developments in the P y SCF program package
Sun, Q., Zhang, X., Banerjee, S., Bao, P., Barbry, M., Blunt, N. S., Bogdanov, N. A., Booth, G. H., Chen, J., Cui, Z.-H., et al. (2020) · The Journal of Chemical Physics · doi:10.1063/5.0006074 · Cited by 1,259
The MRCC program system: Accurate quantum chemistry from water to proteins
Kállay, M., Nagy, P. R., Mester, D., Rolik, Z., Samu, G., Csontos, J., Csóka, J., Szabó, P. B., Gyevi-Nagy, L., Hégely, B., et al. (2020) · The Journal of Chemical Physics · doi:10.1063/1.5142048 · Cited by 502
Perspective on the Current State-of-the-Art of Quantum Computing for Drug Discovery Applications
Blunt, N. S., Camps, J., Crawford, O., Izsák, R., Leontica, S., Mirani, A., Moylett, A. E., Scivier, S. A., Sünderhauf, C., Schopf, P., et al. (2022) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.2c00574 · Cited by 192
Metadata
- Authors
- Knizia, G.
- Venue
- Journal of Chemical Theory and Computation
- Publisher
- American Chemical Society (ACS)
- Published
- 2013-10-17
- Volume
- 9
- Issue
- 11
- Pages
- 4834-4843
- ISSN
- 1549-9618 (ISSN-L)
- 1549-9626
- OpenAlex
- W2086445382
- Cited by
- 1,173
- References
- 1
- FWCI
- 11.48
- Type
- journal article
- Language
- en
- Open access
- green
About these checks
Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
Statistics and arithmetic are recomputed, not judged.
Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
What counts as a claim ›How we measure confidence ›How we check this ›
Are you an author, or do you see a problem with this page? Request a review
Data sources
Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
