Evidence map›Paper›PMID 26512115›Full record

ArticleProceedings of the National Academy of Sciences of the United States of America2015

A priori calculations of the free energy of formation from solution of polymorphic self-assembled monolayers.

Jeffrey R Reimers, Dwi Panduwinata, Johan Visser, Yiing Chin, Chunguang Tang, Lars Goerigk, Michael J Ford, Maxine Sintic, Tze-Jing Sum, Michiel J J Coenen and 4 more

Open access · greenAbstract read
PubMed Full text at PMC Publisher
In one paragraph

Article in Proceedings of the National Academy of Sciences of the United States of America, 2015. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.

0numbers the graph read from it
0cells of the map it votes in
8citing papers in PubMed
4.6field-weighted citation impact, top 5% of its field
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

8 citing papers in PubMed, 52 citations in OpenAlex.

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  7. Faraday cage screening reveals intrinsic aspects of the van der Waals attraction.Proceedings of the National Academy of Sciences of the United States of America · 2018
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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

14 authors at 3 institutions in 3 countries.

Jeffrey R ReimersInternational Centre for Quantum and Molecular Structure, College of Sciences, Shanghai University, Shanghai 200444, China; School of Mathematical and Physical Sciences, The University of Technology Sydney, Sydney, NSW 2007, Australia; reimers@shu.edu.cn noel.hush@sydney.edu.au jeffrey.reimers@uts.edu.au maxwell.crossley@sydney.edu.au.
Dwi PanduwinataSchool of Chemistry, The University of Sydney, Sydney, NSW 2006, Australia;
Johan VisserSchool of Chemistry, The University of Sydney, Sydney, NSW 2006, Australia;
Yiing ChinSchool of Chemistry, The University of Sydney, Sydney, NSW 2006, Australia;
Chunguang TangSchool of Chemistry, The University of Sydney, Sydney, NSW 2006, Australia;
Lars GoerigkSchool of Chemistry, The University of Sydney, Sydney, NSW 2006, Australia; School of Chemistry, The University of Melbourne, Melbourne, VIC 3010, Australia;
Michael J FordSchool of Mathematical and Physical Sciences, The University of Technology Sydney, Sydney, NSW 2007, Australia;
Maxine SinticSchool of Chemistry, The University of Sydney, Sydney, NSW 2006, Australia;
Tze-Jing SumSchool of Chemistry, The University of Sydney, Sydney, NSW 2006, Australia;
Michiel J J CoenenInstitute for Molecules and Materials, Radboud University Nijmegen, 6525 AJ Nijmegen, The Netherlands;
Bas L M HendriksenInstitute for Molecules and Materials, Radboud University Nijmegen, 6525 AJ Nijmegen, The Netherlands;
Johannes A A W ElemansInstitute for Molecules and Materials, Radboud University Nijmegen, 6525 AJ Nijmegen, The Netherlands;
Noel S HushSchool of Chemistry, The University of Sydney, Sydney, NSW 2006, Australia; School of Biomolecular Science, The University of Sydney, Sydney, NSW 2006, Australia reimers@shu.edu.cn noel.hush@sydney.edu.au jeffrey.reimers@uts.edu.au maxwell.crossley@sydney.edu.au.
Maxwell J CrossleySchool of Chemistry, The University of Sydney, Sydney, NSW 2006, Australia; reimers@shu.edu.cn noel.hush@sydney.edu.au jeffrey.reimers@uts.edu.au maxwell.crossley@sydney.edu.au.
University of Sydney · AURadboud University Nijmegen · NLUniversity of Technology Sydney · AU

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

Modern quantum chemical electronic structure methods typically applied to localized chemical bonding are developed to predict atomic structures and free energies for meso-tetraalkylporphyrin self-assembled monolayer (SAM) polymorph formation from organic solution on highly ordered pyrolytic graphite surfaces. Large polymorph-dependent dispersion-induced substrate-molecule interactions (e.g., -100 kcal mol(-1) to -150 kcal mol(-1) for tetratrisdecylporphyrin) are found to drive SAM formation, opposed nearly completely by large polymorph-dependent dispersion-induced solvent interactions (70-110 kcal mol(-1)) and entropy effects (25-40 kcal mol(-1) at 298 K) favoring dissolution. Dielectric continuum models of the solvent are used, facilitating consideration of many possible SAM polymorphs, along with quantum mechanical/molecular mechanical and dispersion-corrected density functional theory calculations. These predict and interpret newly measured and existing high-resolution scanning tunnelling microscopy images of SAM structure, rationalizing polymorph formation conditions. A wide range of molecular condensed matter properties at room temperature now appear suitable for prediction and analysis using electronic structure calculations.

Indexed as

density functional theorydispersionfree energypolymorphismself-assembled monolayers

Identifiers

PMID26512115
PMCPMC4653194
OpenAlexW2128464438

What OpenQuestion holds

Textmetadata
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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.