Archive for the ‘WATOC reports’ Category

A ROR Persistent Identifier for the WATOC organisation – helping to make scientific connections.

Thursday, March 9th, 2023

Science frequently works by people making connections between related (or even apparently unrelated) concepts or data. There are many ways of helping people make these connections – attending a conference or seminar, searching journals for published articles and nowadays also searching for data are just a few examples. For about 20 years now, one technology which has been helping to enable such discoveries is what are called “Persistent IDentifiers” or PIDs. These are unique labels which can be attached to a (scientific) object such as a journal article, a dataset or a researcher. The PIDs for the first two examples have become better known as DOIs (digital object identifier), the last is known as an ORCID. The PID is registered with a registration authority. Two of the oldest and  best known authorities are CrossRef for journal articles, funders (etc) and DataCite, who specialise in citable identifiers for data. The registration process includes creating and adding a metadata record to the PID, the record is then indexed and can then be used for searching for the objects. The terms of these metadata records are carefully controlled to use specified and standardised vocabularies to describe the objects (one current initiative in chemistry in this area is described here[1]).



  1. R.M. Hanson, D. Jeannerat, M. Archibald, I.J. Bruno, S.J. Chalk, A.N. Davies, R.J. Lancashire, J. Lang, and H.S. Rzepa, "IUPAC specification for the FAIR management of spectroscopic data in chemistry (IUPAC FAIRSpec) – guiding principles", Pure and Applied Chemistry, vol. 94, pp. 623-636, 2022.

Personal Impressions from WATOC 2020 – Dispersion and non Born-Oppenheimer models.

Monday, July 11th, 2022

WATOC 2020 was just held in 2022 in Vancouver Canada, over one week. With many lectures held in parallel, it is not possible for one person to cover anything like the topics presented, so this is a personal view of some of those talks that I attended. As happens with many such events, common themes gradually emerge and here I highlight just two that struck me as important for the future of computational chemistry.


One more WATOC 2017 Report.

Thursday, August 31st, 2017

Conferences can be intense, and this one is no exception. After five days, saturation is in danger of setting in. But before it does, I include two more (very) brief things I have learnt.


(another) WATOC 2017 report.

Tuesday, August 29th, 2017

Another selection (based on my interests, I have to repeat) from WATOC 2017 in Munich.

  1. Odile Eisenstein gave a talk about predicted 13C chemical shifts in transition metal (and often transient) complexes, with the focus on metallacyclobutanes. These calculations include full spin-orbit/relativistic corrections, essential when the carbon is attached to an even slightly relativistic element. She noted that the 13C shifts of the carbons attached to the metal fall into two camps, those with δ ~+80 ppm and those with values around -8 ppm. These clusters are associated with quite different reactivities, and also seem to cluster according to the planarity or non-planarity of the 4-membered ring. There followed some very nice orbital explanations which I cannot reproduce here because my note taking was incomplete, including discussion of the anisotropy of the solid state spectra. A fascinating story, which I add to here in a minor aspect. Here is a plot of the geometries of the 52 metallacyclobutanes found in the Cambridge structure database. The 4-ring can be twisted by up to 60° around either of the C-C bonds in the ring, and rather less about the M-C bonds. There is a clear cluster (red spot) for entirely flat rings, and perhaps another at around 20° for bent ones, but of interest is that it does form something of a continuum. What is needed is to correlate these geometries with the observed 13C chemical shifts to see if the two sets of clusters match. I include this here because in part such a search can be done in “real-time” whilst the speaker is presenting, and can then be offered as part of the discussion afterwards. It did not happen here because I was chairing the meeting, and hence concentrating entirely on proceedings!


WATOC 2017 report.

Tuesday, August 29th, 2017

The triennial conference is this year located in Munich. With 1500 participants and six parallel sessions, this report can give only a flavour of proceedings.


WATOC2014 Conference report. Emergent themes.

Thursday, October 9th, 2014

This second report highlights two “themes”, or common ideas that seem to emerge spontaneously from diversely different talks. Most conferences do have them.