Group Manual

This manual is heavily inspired by the Wallace Lab guide.

Working hours

A classic ‘9-to-5’ day may not be optimal for everyone. Because of this, the exact hours you choose to work is up to you. We encourage flexible working, within reason, where alternative work patterns promote productivity (eg, the need to do ‘deep work’ in a distraction-free environment which is key for non-neurotypical folks), or are needed to accommodate personal responsibilities (eg, there is a train strike, or you need to let the boiler person in). However, being on campus between 10:00 and 16:00 most days may, however, help facilitate collaborative working and lead to a more fulfilling research experience. Where possible, meetings and events will not be arranged outside these hours to allow participation by all group members. If you are planning to work from elsewhere, please note this in the group calendar in advance - not only for my own benefit, but because other group members may count on your presence/help.

Meetings

Group meetings. All group members are expected to attend if they are not otherwise engaged in other research-related activities (e.g. at conference, attending training or a lecture, etc). Group meetings are an excellent forum for updating colleagues on project progress, developing research skills, and widening our collective understanding. Meetings provide a forum for the presentation of results, such as ‘dry-runs’ of conference talks, and more informal discussions around research topics arising. As part of your professional training, you will be expected to lead a group discussion on a topic of your choice at least once per term (AKA, journal club).

Individual meetings. These generally occur on an weekly basis, and will give you an opportunity to discuss your progress and any administrative issues that you need addressed. You are expected to send a short agenda ahead of and to come fully prepared for individual meetings; in this way, discussions can be focused such that all concerns are addressed. Individual meetings should be supported by written updates; these can be short (e.g. 1-2 PowerPoint slides), but should ideally contain an overview of:

(i) what your plans were for the last week;

(ii) work undertaken;

(iii) issues arising, and how I can support you in solving them;

(iv) a forward plan for the next week.

Such reports are an important way to self-monitor your progress, as well as keeping your supervisor(s) informed of both positive and negative developments. They are particularly important for those who have supervisors based in other institutions. In addition to the above, I maintain an open door policy: if I’m not already on a call/meeting, it’s generally ok to come in for an impromptu chat without an appointment.

Communication expectations

Internal communication Most internal communication happens first either in-person or on Teams/Slack. If people who weren’t part of your in-person conversation would be helped by knowing about it, please post in the relevant Teams channel.

External communication

Most external communication happens on email. If you’re asking a lab business-related question, if in doubt cc Micaela. If it’s scientific correspondence with a collaborator definitely cc Micaela.

Where possible, we try to avoid sending work-related emails/Teams messages outside of 08:00-18:00. Outlook provides functionality for saving an email as a draft, such that it can be sent within the hours stated above. Please give consideration to the timing of the email with respect to what the recipient needs to do; for example, try not to send an email at 17:59 for something that is required for a 10am meeting the next day. No lab members are required nor should feel obliged to reply to messages outside of their typical work hours. However, prompt replies to emails, within these times, is helpful. If you experience any challenges related to flexible working within the group, please do not hesitate to contact me. All communication will be treated as confidential.

These are asynchronous communication channels - you don’t need to respond immediately - it’s not useful to be constantly “on call” and it’s bad for your mental health. Set notification schedules on Teams so that you aren’t disturbed when you’re focused on a task or you’re off work or asleep, and ignore emails then too. However, please respond to email & slack messages within one ordinary working day, i.e. a weekday when you’re not on leave, nor at a conference or training session. If you don’t have a full response, it’s courteous to respond saying “I don’t know, can I get back to you tomorrow/next week/when I’ve done some reading”. If you’re not working, set an autoreply to do that for you. If you ask someone else a question and they don’t get back to you, ask again the next ordinary working day. If I don’t answer a time-sensitive query within the expected timeframe, please do send a follow-up message! I will be grateful of the reminder.

Outputs, publication expectations and standards, and open science

Where possible, all research outputs (e.g. papers) will be published ‘Open Access’ (OA) (preferably Gold or Diamond OA; for definitions, please see the Open Research Glossary), with manuscripts also uploaded to a relevant pre-print server (e.g. ChemRxivChemRxiv) prior to journal submission, review, and (hopefully) publication. Where Gold or Diamond OA is not possible, the manuscript should be made publicly available via Green OA, and must be placed in the King’s system within three months of acceptance.

Authorship on any manuscript or presentation will be openly discussed in group meetings and should, if possible, include everyone who has made a significant contribution to the work. A “significant contribution” can include (but is not limited to) interpretations of primary data and development of ideas presented in the work; it need not include data curation or financial contribution to the work undertaken. The order of authors on a manuscript or presentation should be dictated by the relative contribution made by each author. Where conflict arises, Micaela will facilitate discussion to help resolve this. I encourage an open dialogue about this matter, ideally via authorship ‘check-ins’ that will likely occur several times over the lifetime of the study. To help inform Editors, reviewers, and readers of our papers, we will include an author contribution statement as part of a paper.

Papers must be shown to and receive formal approval from all co-authors (both inside and outside of King’s) prior to submission; this is consistent with guidance provided by the Committee on Publication Ethics (COPE), who state that all authors must approve submission of work bearing their names. Please give co-authors at least two weeks to comment on paper drafts; at busy times of the year, they may need longer. We also strongly suggest that the paper receives reviews from at least two colleagues prior to submission to your supervisors; this will help improve the final product, as well as providing a training opportunity. If you require any guidance regarding paper submission, please speak to Micaela. Upon acceptance (or rejection) of your paper, you must inform all coauthors of the outcome as soon as possible and ensure all co-authors get a chance to look at and comment on page proofs. ** All data should be backed up, daily, either using KCL’s Research Data Storage, a OneDrive folder or the group’s NAS.

Upon completion of a project and where data confidentiality allows, all data should be placed on an appropriate repository with a DOI; in the case of publication, these data should be published alongside the manuscript on a repository such as figshare. A curated version of all datasets used during a project should be provided to made available on the group storage space, in addition to being provided to Micaela on a hard drive; the quality of the curation should be verified with Micaela. All group members must also adhere to King’s Data Management Research Policy.

If you need more computational/storage resources, discuss your individual requirements with me; students are generally encouraged to apply for Tier 1 or Tier 2 HPC resources (ARCHER2, etc) when the need arises. This is not only a great way to augment KCL’s HPC resources on a project-by-project basis, but also a good exercise to help you plan your simulation needs (GPU time, storage, etc) and write a compelling pitch for your simulation study.

ORCID identifier and Google Scholar profile

ORCID provides a persistent digital identifier (an ORCID iD) that you own and control, and that distinguishes you from every other researcher. A Google scholar profile is every academic’s business card: it shows authored publications, citations and coauthors, and will likely be the first result when people look up your name. You will be asked to provide an ORCID iD when i.e. submitting a paper to a journal, but you might want to link your Google scholar profile in your CV. Set up an ORCID id and a Google Scholar profile, they will be useful!

Keeping up with the literature

You should be familiar with recently published material relevant to your project. A list of journals of interest can be found in the Resources page. Signing-up to ‘mail alerts’ from specific journals and more general publication ‘feeds’ (e.g. Google Scholar) are highly recommended; by doing this, you can be kept informed of newly published literature related to your studies.

Conferences and events

Expectations and requirements. You are encouraged and expected to participate to scientific conferences and networking events throughout your PhD/contract. You are expected to be proactive in finding such opportunities (checking websites, RSS feeds, keeping a calendar), and keep track of abstract deadlines. Each year, I will ask you to present a ‘conference and training plan’ where you outline which events you plan to attend. You have a generous conference allowance, but your time is valuable: make sure you are attending valuable events that offer you the best chance of showcasing your work, that enable you to learn complementary skills, or that might help you break into a new scientific community. You should be subscribed to the various societies/interest group mailing lists; the JISC mailing lists molecular-dynamics-news, soft-matter and psi-k are particularly useful to learn about job postings, workshops, conferences in physical/computational chemistry and related fields.

When you take part in any such event, you are representing the group and me. The quality of your presentation reflects back on me. I reserve the right to veto your participation to an event based on the quality of your scientific output, if you are struggling with productivity issues, or if the event is not relevant to your training/career objectives.

Resources. We will post events and conferences happening in the #papers-events Teams channel. A list of relevant organisations with suitable events online/abroad, in the UK or around London are:

Logistics*. You are expected to register for any conference in advance to obtain discounted (early bird) registration fees**. Make sure to memorise your RTSG Activity Code for any expense claims; you are expected to follow KCL’s regulations relative to travel expenses.

Submitting abstracts. Conference abstracts must be shown to all co-authors at least one week before the abstract deadline. Upon acceptance (or rejection) of your abstract, you must inform all coauthors of the outcome as soon as possible. You must also send a final draft of your presentation or poster to all co-authors at least one week before the date of presentation. Ideally, a near-final draft should be completed 1 week before the date of presentation, so that it can be presented at a group meeting ; in this way, you will be able to receive feedback from your colleagues. Presentation and publishing ethics, both of which are at least partly captured by the Committee on Publication Ethics (COPE), state that all authors must approve submission and presentation of work bearing their names. The same applies to papers (see above).

Holidays

You are expected to take ~25 days/year, beyond bank holidays and Departmental closure. I strongly encourage you to take time off so you can relax, visit family and friends, and recharge. You should however inform me and the group in advance when you plan to take holidays or if you will not be present at group weekly meetings. Use the shared calendar so the group know when you are away.

It is important to take holidays, respect weekends (or time in lieu) and establish a sustainable work-life balance. It is also important to respect the time and efforts of others, and the contribution of funders, and to note that effective working will improve the quality of your research. Where there are key time pressures, it is important to prioritise work. If you struggle with establishing a sustainable work life balance, please discuss this with me at an early stage.

TA-ing

Being a teaching assistant is an important part of your professional training, especially if you are passionate about teaching/mentoring. For example, it allows you to pass on your academic knowledge to other students, as well as equipping you with pedagogic skills that may prove useful when giving presentations at conferences. It is also a good opportunity to round up your stipend/salary; given the high cost of living in London, I am generally supportive of TA-ing.

I am more than happy to accommodate TA commitments, so long as you are progressing well in your research and do not become excessively reliant on this extra income. I do request that you discuss with me the extent of TA commitments that is appropriate for your career stage, and let me know of your TA schedule as soon as it is established.

Data curation days

Why we need Data Curation Days. It is vitally important to organise and curate data. No-one is perfect and it can be tempting to procrastinate/postpone these tasks. For that reason, we organise data curation days every 1-3 months to make sure they happen. Thanks to Andrew Millar and Karrera Djoko for explaining data curation days. They were emphatic about the importance of cake and/or hot chocolate to the success of the process.

How a Data Curation Day works

Practicalities:

Data curation could include:

Fix missing things

Is there something that you needed to know that wasn’t covered here? Ask Micaela or post on Teams. Then suggest edits to this document, so that the next person who needs it can benefit too!