Evidence map›Paper›PMID 35364897›Full record

ArticleThe Journal of chemical physics2022

Cavity quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis. II. Analytic energy gradient.

Junjie Yang, Zheng Pei, Erick Calderon Leon, Carly Wickizer, Binbin Weng, Yuezhi Mao, Qi Ou, Yihan Shao

Abstract read
PubMed Full text at PMC Publisher
In one paragraph

Article in The Journal of chemical physics, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.

0numbers the graph read from it
0cells of the map it votes in
7citing papers in PubMed
–field-weighted citation impact
1 · What the graph read from it

What it found

Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.

The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.

2 · The registry

The trial behind it

Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.

Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.

3 · Its place in the literature

Who cites it

7 citing papers in PubMed.

  1. Perspective on Many-Body Methods for Molecular Polaritonic Systems.Journal of chemical theory and computation · 2025
    Review
  2. Article
  3. Article
  4. Article
  5. Article
  6. Article
  7. Review
4 · The record

Corrections and comments

PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.

5 · Who and what money

Authors and funding

8 authors.

Junjie YangDepartment of Chemistry and Biochemistry, University of Oklahoma, Norman, Oklahoma 73019, USA.
Zheng PeiState Key Laboratory of Physical Chemistry of Solid Surfaces, Collaborative Innovation Center of Chemistry for Energy Materials, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, and Department of Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, People's Republic of China.
Erick Calderon LeonDepartment of Chemistry and Biochemistry, University of Oklahoma, Norman, Oklahoma 73019, USA.
Carly WickizerDepartment of Chemistry and Biochemistry, University of Oklahoma, Norman, Oklahoma 73019, USA.ORCID s0000000331661381
Binbin WengMicrofabrication Research and Education Center and School of Electrical and Computer Engineering, University of Oklahoma, Norman, Oklahoma 73019, USA.ORCID s0000000257065345
Yuezhi MaoDepartment of Chemistry, Stanford University, Stanford, California 94305, USA.ORCID s0000000153624333
Qi OuMOE Key Laboratory of Organic OptoElectronics and Molecular Engineering, Department of Chemistry, Tsinghua University, Beijing 100084, China.
Yihan ShaoDepartment of Chemistry and Biochemistry, University of Oklahoma, Norman, Oklahoma 73019, USA.ORCID s000000019337341X

Funding

Multiscale Modeling of Enzymatic Reactions and Firefly BioluminescenceR01GM135392 · NIGMS · UNIVERSITY OF OKLAHOMA · PI SHAO, YIHAN · 2019 to 2022
$1.0M
NIGMS NIH HHS R01 GM135392
6 · The paper itself

Abstract

Following the formulation of cavity quantum-electrodynamical time-dependent density functional theory (cQED-TDDFT) models [Flick et al., ACS Photonics 6, 2757-2778 (2019) and Yang et al., J. Chem. Phys. 155, 064107 (2021)], here, we report the derivation and implementation of the analytic energy gradient for polaritonic states of a single photochrome within the cQED-TDDFT models. Such gradient evaluation is also applicable to a complex of explicitly specified photochromes or, with proper scaling, a set of parallel-oriented, identical-geometry, and non-interacting molecules in the microcavity.

Identifiers

PMID35364897
PMCPMC13074161

What OpenQuestion holds

Textmetadata
Read underepoch 390

Registered trials

None linked

Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.