Pith. Sign in

RECORD

Time Dependent Density Functional Theory calculations of the optical properties of charge-transfer complexes

PaperPDF from arXiv

data files

Paper breakdownThe authors' claims, conditions and measurements, as JSON Signed receiptProof this review has not been altered
X Bluesky LinkedIn Reddit Hacker News
Satwik Ramanjanappa, Edward R Van Keuren

Materials Science · Submitted 3 Jun 2024

abstract compiled · 2026-09-23 · no language-model review

The authors' main claim The calculations show a good match to the experimentally measured optical absorption spectra, and indicate that low energy CT absorption bands appear at the dimer/tetramer stage of cocrystal formation.

how it is stated · asserted 0.62 read the record →

Comment (0) Read on arXiv ↗
Cite ▾
arXiv ID2406.01039 (version 1)
Pith IDN5D355B6, Pith's permanent record of this paper and its review
CitationEdward R Van Keuren, Satwik Ramanjanappa. "Time Dependent Density Functional Theory calculations of the optical properties of charge-transfer complexes." arXiv:2406.01039 (2024). https://pith.science/paper/N5D355B6
Claim paper

The compiled record

The paper's own sentences, arranged. Each label is drawn from a closed vocabulary; the number beside it is the probability the classifier gave that label. Numbers in the tables are the authors', checked by code. No sentence in this record was written by a model.

Open the compiled record

Compiled by classifier-1.13.0 via TypeSafe API, question bank abstract-p1-20260923, 2026-09-23: 1 request, 4,326 input tokens.

What the abstract itself states, as probabilities: claims first 0.03 · states limitation 0.06 · human participants 0.02 · controlled comparison 0.07 · randomized assignment 0.01 · states quantitative result 0.11 · compares with prior results 0.73 · mentions code or data availability 0.02.

The abstract, sentence by sentence

arXiv listing abstract v1. Results and the main claim are underlined; .

Charge transfer complexes are materials with a wide range of interesting optical and electronic properties. They have seen a great deal of research over the past decade, both in device development as well as research to elucidate the underlying mechanisms of charge transfer and transport. Here we present time dependent density-functional theory (TD-DFT) calculations of the energy levels of the donor-acceptor complexes perylene-TCNQ (7,7,8,8-tetracyanoquinodimethane) and hexamethylbenzene-chloranil. The calculations show a good match to the experimentally measured optical absorption spectra, and indicate that low energy CT absorption bands appear at the dimer/tetramer stage of cocrystal formation. We also report the degree of charge transfer for these complexes in various stoichiometries and compare them.

background contribution method result interpretation main claim

What the classifier reports for each sentence. The number is the probability it gave the label.
#sentencerolethe authors' own workstates the main conclusionstrength
s0 Charge transfer complexes are materials with a wide range of interesting optical and electronic properties. background 1.00 0.03 0.02 asserted 1.00
s1 They have seen a great deal of research over the past decade, both in device development as well as research to elucidate the underlying mechanisms of charge transfer and transport. background 1.00 0.03 0.02 asserted 1.00
s2 Here we present time dependent density-functional theory (TD-DFT) calculations of the energy levels of the donor-acceptor complexes perylene-TCNQ (7,7,8,8-tetracyanoquinodimethane) and hexamethylbenzene-chloranil. contribution 0.96 0.96 0.06 asserted 0.97
s3 The calculations show a good match to the experimentally measured optical absorption spectra, and indicate that low energy CT absorption bands appear at the dimer/tetramer stage of cocrystal formation. result 0.97 0.95 0.70 asserted 0.62
s4 We also report the degree of charge transfer for these complexes in various stoichiometries and compare them. contribution 0.87 0.95 0.08 asserted 0.85

What kind of paper the classifier reports this is: simulation study 1.00 · evidence from simulation or computation 1.00.

What was examined, and what was not

sources read
  • arXiv listing abstract v1
not examined
  • full text
  • figures and tables
  • references and citing sentences
  • relations to other papers
levels run
  • P abstract
not run
  • S sections
  • T body sentences
  • C citations
  • R cross-paper relations

Every quoted sentence on this record is the authors'. Every label is from Pith's closed vocabulary, with the probability shown beside it. Every number in the measurements table is the authors', checked by code. Record as JSON

The paper
Original abstract

Charge transfer complexes are materials with a wide range of interesting optical and electronic properties. They have seen a great deal of research over the past decade, both in device development as well as research to elucidate the underlying mechanisms of charge transfer and transport. Here we present time dependent density-functional theory (TD-DFT) calculations of the energy levels of the donor-acceptor complexes perylene-TCNQ (7,7,8,8-tetracyanoquinodimethane) and hexamethylbenzene-chloranil. The calculations show a good match to the experimentally measured optical absorption spectra, and indicate that low energy CT absorption bands appear at the dimer/tetramer stage of cocrystal formation. We also report the degree of charge transfer for these complexes in various stoichiometries and compare them.

Human review

How Pith checks papers → · Full audit of this paper →

Discussion

Know something about this paper? Leave a comment, or highlight any passage above to comment on it.