ChemWiki - User contributions [en]

Writing a Project Proposal

2023-02-02T10:06:23Z

Nmh:

= Why write a literature review ? =

: summarise current state of the art
: identify key gaps in knowledge or its application
: set context for your theoretical framework, methodology and research project
: engage and entertain yourself and your audience

=Process: =

=== Before we begin: ===

: Take time to define your Topic very clearly
: Imagine your audience (perhaps pick a particular person and think of the review as for them to read !)

=== In this strict order: ===

# '''Define your Audience''' : This is an act of communication. You need to be very clear about what you have to say and who you are saying it to !
# '''Search''' the literature for sources
# '''Evaluate''' sources
# '''Identify themes''', debates and gaps
# '''Outline the structure''' : Make a complete bulleted outline of what you will discuss
# '''Develop a Narrative''':
## Think about your overall story
## Does this lead the reader to where you need them to be ?
## Is this a page turner ? Will it be enjoyable to read ?
# '''Write''' your literature review
## Ideally each section can now be written independently - you can focus on each element - as you have a clearly defined structure and narrative
## Stick to your structure to avoid a terrible mess / or go back two steps and redo the structure / narrative

There are some notes on each of these steps below.

== Search ==
* Go back and test that theme definition: if it is flawed you’ll waste a lot of time
* Keywords - brain storm all possible terms related to your topic and write them down
* Search all sources and save searches — WoK, Inspec, Muse NOT just google which is a tiny subset
: learn how to search efficiently and to use the binary logic of searching

== Evaluate ==
* Pick out influential works (citation counts help but aren’t the whole story)
** Identify influential persistent authors / research groups and institutes
** Check out the major conferences, plenaries, invited talks….

* Skim read your sources and make bulleted notes of contents - typically 3-4 key contributions per article
** ideally electronically & searchable
** we are identifying what the authors were trying to communicate

== Identify Current Themes: ==
* Draw a picture of the key data / facts / concepts and their relationships
** what is agreed on ?
** what is controversial ?
** where are the gaps in knowledge
** what are the mains schools of thought

== Outline: ==
* Draw a route through your analytic picture (YES - I do use coloured pencils for this)
* We want a story that moves from “Known” (+ evidence) to “Speculated on” to “Unknown (gaps)”

== Time out: ==
* Look at your outline and imagine that the reader is someone like you…..
* They want to know as succinctly and efficiently as possible something like…
** what evidence has been gathered ?
** what valid conclusions can be drawn from it ?
** what theories are there ?
** what isn’t known ?
** what might be done next ? (technically, conceptually, ….)

It will be different in every case.. write down the list of questions you are trying to answer for your reader.
* Pin your list to the wall.
* We want to make this lovely reader very very happy.
* PS: Imagine you are the reader …. Someone had done all of this and written the perfect review for you : write that review

=== Define the Narrative ===
* Take your outline and turn it into a story line - a compelling narrative - maybe define headings and subheadings for now

* Take your time to get the logic and narrative of the story right; think of the journey your reader will go on, Known --> Speculations --> Unknown --> Proposal

== Write: ==

* In each section add bulleted lists of the points you are going to make (very succinct)
* Add images and references if appropriate to each bullet
* Step back, read it all, check the narrative, check coverage of the literature

* Take a lot of time now - think about all the connections and how the reader will make them.

* Start at the top and convert all the bullets into paragraphs of text. Take your time, work when you are in the zone, take breaks when you are not, do not hammer out rubbish when you are tired… REALLY DON’T … it is much slower to rework than it is to express yourself clearly when you ideas are flowing.
** NB: If you are concerned that it is not the right literature, doesn’t hang together, is a waste of time ….. that’s just your brain trying to get off lightly. Stick to your plan. Stick to your bullets. Trust the smart person who decided on the narrative and contents (YOU) and just write each section.

* Proof read carefully
* Do it again

== Finally: (now that its perfect !) ==

* Send it to your considerate and thoughtful Prof. and he / she will read it and send you helpful comments ; try to set a timeline
* Read the comments carefully
* Take any criticism on the nose ! You are not perfect and neither are they.
* Take time to think carefully before changing anything…. If you did miss something, how did that happen ?
* Do you agree with the comment, If not seek clarification, if you still don’t agree… Remember, '''IT'S YOUR PROPOSAL''' so you make the final decision

== Golden Rules: ==
* Write for a general reader - don’t assume background in your specialism
* Try not to overstate the case - for example, clear, realistic goals are usually more convincing than claiming that your project will “save the planet”
* Justify your statements - quote if you can, give data if you have it, or assert as a strongly held belief at worst but do not say something like “CO2 causes global warming …. “ without backing it up.
* Think carefully about your reader and help them to share in your enthusiasm and belief in the work
* Have fun - it is a privelidge to be able to share your thoughts and plans in this way; what a '''JOY'''

Writing a Project Proposal

2023-02-02T09:55:16Z

Nmh:

= Why write a literature review ? =

# summarise current state of the art
# identify key gaps in knowledge or its application
# set context for your theoretical framework, methodology and research project
# engage and entertain yourself and your audience

=Process: =

=== Before we begin: ===

# Take time to define your Topic very clearly
# Imagine your audience (perhaps pick a particular person and think of the review as for them to read !)

=== In this strict order: ===

# '''Define your Audience''' : This is an act of communication. You need to be very clear about what you have to say and who you are saying it to !
# '''Search''' the literature for sources
# Evaluate sources
# Identify themes, debates and gaps
# Outline the structure : Make a complete bulleted outline of what you will discuss
# Develop a Narrative:
## Think about your overall story
## Does this lead the reader to where you need them to be ?
## Is this a page turner ? Will it be enjoyable to read ?
# Write your literature review
## Ideally each section can now be written independently - you can focus on each element - as you have a clearly defined structure and narrative
## Stick to your structure to avoid a terrible mess / or go back two steps and redo the structure / narrative

== Search ==
* Go back and test that theme definition: if it is flawed you’ll waste a lot of time
* Keywords - brain storm all possible terms related to your topic and write them down
* Search all sources and save searches — WoK, Inspec, Muse NOT just google which is a tiny subset
: learn how to search efficiently and to use the binary logic of searching

== Evaluate ==
* Pick out influential works (citation counts help but aren’t the whole story)
** Identify influential persistent authors / research groups and institutes
** Check out the major conferences, plenaries, invited talks….

* Skim read your sources and make bulleted notes of contents - typically 3-4 key contributions per article
** ideally electronically & searchable
** we are identifying what the authors were trying to communicate

== Identify Current Themes: ==
* Draw a picture of the key data / facts / concepts and their relationships
** what is agreed on ?
** what is controversial ?
** where are the gaps in knowledge
** what are the mains schools of thought

== Outline: ==
* Draw a route through your analytic picture (YES - I do use coloured pencils for this)
* We want a story that moves from “Known” (+ evidence) to “Speculated on” to “Unknown (gaps)”

== Time out: ==
* Look at your outline and imagine that the reader is someone like you…..
* They want to know as succinctly and efficiently as possible something like…
** what evidence has been gathered ?
** what valid conclusions can be drawn from it ?
** what theories are there ?
** what isn’t known ?
** what might be done next ? (technically, conceptually, ….)

It will be different in every case.. write down the list of questions you are trying to answer for your reader.
* Pin your list to the wall.
* We want to make this lovely reader very very happy.
* PS: Imagine you are the reader …. Someone had done all of this and written the perfect review for you : write that review

=== Define the Narrative ===
* Take your outline and turn it into a story line - a compelling narrative - maybe define headings and subheadings for now

* Take your time to get the logic and narrative of the story right; think of the journey your reader will go on, Known --> Speculations --> Unknown --> Proposal

== Write: ==

* In each section add bulleted lists of the points you are going to make (very succinct)
* Add images and references if appropriate to each bullet
* Step back, read it all, check the narrative, check coverage of the literature

* Take a lot of time now - think about all the connections and how the reader will make them.

* Start at the top and convert all the bullets into paragraphs of text. Take your time, work when you are in the zone, take breaks when you are not, do not hammer out rubbish when you are tired… REALLY DON’T … it is much slower to rework than it is to express yourself clearly when you ideas are flowing.
** NB: If you are concerned that it is not the right literature, doesn’t hang together, is a waste of time ….. that’s just your brain trying to get off lightly. Stick to your plan. Stick to your bullets. Trust the smart person who decided on the narrative and contents (YOU) and just write each section.

* Proof read carefully
* Do it again

== Finally: (now that its perfect !) ==

* Send it to your considerate and thoughtful Prof. and he / she will read it and send you helpful comments ; try to set a timeline
* Read the comments carefully
* Take any criticism on the nose ! You are not perfect and neither are they.
* Take time to think carefully before changing anything…. If you did miss something, how did that happen ?
* Do you agree with the comment, If not seek clarification, if you still don’t agree… Remember, '''IT'S YOUR PROPOSAL''' so you make the final decision

== Golden Rules: ==
* Write for a general reader - don’t assume background in your specialism
* Try not to overstate the case - for example, clear, realistic goals are usually more convincing than claiming that your project will “save the planet”
* Justify your statements - quote if you can, give data if you have it, or assert as a strongly held belief at worst but do not say something like “CO2 causes global warming …. “ without backing it up.
* Think carefully about your reader and help them to share in your enthusiasm and belief in the work
* Have fun - it is a privelidge to be able to share your thoughts and plans in this way; what a '''JOY'''

Writing a Project Proposal

2023-02-01T22:14:03Z

Nmh: /* Process: */

= Why write a literature review ? =

# summarise current state of the art
# identify key gaps in knowledge or its application
# set context for your theoretical framework, methodology and research project
# engage and entertain yourself and your audience

=Process: =

Before we begin:

# Take time to define your Topic
# Imagine your audience (pick a person even !)

In this strict order:

# Define your Audience : This is an act of communication. You need to be very clear on what you have to say and who you are saying it to !
# Search literature
# Evaluate sources
# Identify themes, debates and gaps
# Outline the structure : Make a complete bulleted outline of what you will discuss
# Develop a Narrative:
## Think about your overall story
## Does this lead the reader to where you need them to be ?
## Is this a page turner ? Will it be enjoyable to read ?
# Write your literature review
## Ideally each section can now be written independently - you can focus on each element - as you have a clearly defined structure and narrative
## Stick to your structure to avoid a terrible mess / or go back two steps and redo the structure / narrative

== Search ==
Go back and test that theme definition: if it is flawed you’ll waste a lot of time
Keywords - brain storm the lot and write them down
Search all sources and save searches — WoK, Inspec, Muse NOT just google which is a tiny subset
: learn how to search efficiently and to use the binary logic of searching

== Evaluate ==
Pick out influential works (citation counts help but aren’t the whole story)
Identify influential persistent authors / research groups and institutes
Check out the major conferences, plenaries, invited talks….

Skim read your sources and make bulleted notes of contents - 3-4 key things per article
ideally electronically & searchable
we are identifying what the authors were trying to communicate

== Identify Themes: ==
Draw a picture of the key data / facts / concepts and their relationships
- what is agreed on ?
- what is controversial ?
- where are the gaps in knowledge
- what are the mains schools of thought

== Outline: ==
Draw a route through your analytic picture (YES - with a coloured pencil)
We want a story that moves from “Known” (+ evidence) to “Speculated on” to “Unknown (gaps)”

== Time out: ==
Your reader is someone like you…..
They want to know as succinctly and efficiently as possible something like…
what evidence has been gathered ?
what valid conclusions can be drawn from it ?
what theories are there ?
what isn’t known ?
What might be done next ? (Technically, conceptually, ….)

It will be different in your case.. write down the list of questions you are trying to answer for your reader.
Pin it to the wall.
We want to make this lovely reader very very happy.
PS: Imagine you are the reader …. Someone had done all of this and written the perfect review for you
write that review

Take your route and turn it into a story line.
have headings, have subheadings for now

Take your time to get the logic and narrative of the story right Known-Speculations-Unknown

== Write: ==

In each section add bulleted lists of the points you are going to make (very succinct)
Add images and references if appropriate to each bullet

Step back, read it all, check the narrative, check coverage of the literature

Take a lot of time now - think about all the connections and how the reader will make them.

Start at the top and convert all the bullets into paragraphs of text. Take your time, work when you are in the zone, take breaks when you are not, do not hammer out rubbish when you are tired… REALLY DON’T … it is much slower to rework than it is to express yourself clearly when you ideas are flowing.

NB: If you are concerned that it is not the right literature, doesn’t hang together, is a waste of time ….. that’s just your brain trying to get off lightly. Stick to your plan. Stick to your bullets. Trust the smart person who decided on the narrative and contents (YOU) and just write each section.

Proof read carefully
Do it again

== Finally: (now that its perfect !) ==

Send it to your considerate and thoughtful Prof. and he / she will read it and send you helpful comments
Read them carefully
Take any criticism on the nose ! You are not perfect and neither are they.
Take time to think carefully before changing anything…. If you did miss something, how did that happen ?
Do you agree with the comment, If not seek clarification, if you still don’t agree… Well, ITS YOUR REPORT.

== Golden Rules: ==
# Write for a general reader - don’t assume background in your specialism
# Try not to overstate the case - clear, realistic goals usually trump “saving the planet”
# Justify your statements - quote if you can, data if you have it, or assert as a strongly held belief at worst but do not say “CO2 causes global warming …. “ without backing it up.
# Think carefully about your reader and help them to share in your enthusiasm and belief in the work

Writing a Project Proposal

2023-02-01T22:10:32Z

Nmh: /* Process: */

= Why write a literature review ? =

# summarise current state of the art
# identify key gaps in knowledge or its application
# set context for your theoretical framework, methodology and research project
# engage and entertain yourself and your audience

=Process: =

Before we begin:

# Take time to define your Topic
# Imagine your audience (pick a person even !)

In this strict order:

# Define your Audience : This is an act of communication. You need to be very clear on what you have to say and who you are saying it to !
# Search literature
# 3. Evaluate sources
# 4. Identify themes, debates and gaps
# 5. Outline the structure
Make a complete bulleted outline of what you will discuss
Narrative: Check your overall story
Does this lead the reader to where you need them to be ?
Is this a page turner ? Will it be enjoyable to read ?
# Write your literature review
- Ideally each section can now be written independently - you can focus on each element - as you have a clearly defined structure and narrative
- Stick to your structure to avoid a terrible mess / or go back two steps and repeat

== Search ==
Go back and test that theme definition: if it is flawed you’ll waste a lot of time
Keywords - brain storm the lot and write them down
Search all sources and save searches — WoK, Inspec, Muse NOT just google which is a tiny subset
: learn how to search efficiently and to use the binary logic of searching

== Evaluate ==
Pick out influential works (citation counts help but aren’t the whole story)
Identify influential persistent authors / research groups and institutes
Check out the major conferences, plenaries, invited talks….

Skim read your sources and make bulleted notes of contents - 3-4 key things per article
ideally electronically & searchable
we are identifying what the authors were trying to communicate

== Identify Themes: ==
Draw a picture of the key data / facts / concepts and their relationships
- what is agreed on ?
- what is controversial ?
- where are the gaps in knowledge
- what are the mains schools of thought

== Outline: ==
Draw a route through your analytic picture (YES - with a coloured pencil)
We want a story that moves from “Known” (+ evidence) to “Speculated on” to “Unknown (gaps)”

== Time out: ==
Your reader is someone like you…..
They want to know as succinctly and efficiently as possible something like…
what evidence has been gathered ?
what valid conclusions can be drawn from it ?
what theories are there ?
what isn’t known ?
What might be done next ? (Technically, conceptually, ….)

It will be different in your case.. write down the list of questions you are trying to answer for your reader.
Pin it to the wall.
We want to make this lovely reader very very happy.
PS: Imagine you are the reader …. Someone had done all of this and written the perfect review for you
write that review

Take your route and turn it into a story line.
have headings, have subheadings for now

Take your time to get the logic and narrative of the story right Known-Speculations-Unknown

== Write: ==

In each section add bulleted lists of the points you are going to make (very succinct)
Add images and references if appropriate to each bullet

Step back, read it all, check the narrative, check coverage of the literature

Take a lot of time now - think about all the connections and how the reader will make them.

Start at the top and convert all the bullets into paragraphs of text. Take your time, work when you are in the zone, take breaks when you are not, do not hammer out rubbish when you are tired… REALLY DON’T … it is much slower to rework than it is to express yourself clearly when you ideas are flowing.

NB: If you are concerned that it is not the right literature, doesn’t hang together, is a waste of time ….. that’s just your brain trying to get off lightly. Stick to your plan. Stick to your bullets. Trust the smart person who decided on the narrative and contents (YOU) and just write each section.

Proof read carefully
Do it again

== Finally: (now that its perfect !) ==

Send it to your considerate and thoughtful Prof. and he / she will read it and send you helpful comments
Read them carefully
Take any criticism on the nose ! You are not perfect and neither are they.
Take time to think carefully before changing anything…. If you did miss something, how did that happen ?
Do you agree with the comment, If not seek clarification, if you still don’t agree… Well, ITS YOUR REPORT.

== Golden Rules: ==
# Write for a general reader - don’t assume background in your specialism
# Try not to overstate the case - clear, realistic goals usually trump “saving the planet”
# Justify your statements - quote if you can, data if you have it, or assert as a strongly held belief at worst but do not say “CO2 causes global warming …. “ without backing it up.
# Think carefully about your reader and help them to share in your enthusiasm and belief in the work

Nano Electrochemistry Group

2023-02-01T22:09:01Z

Nmh:

Writing a Project Proposal

2023-02-01T22:06:29Z

Nmh: Created page with "= Why write a literature review ? = # summarise current state of the art # identify key gaps in knowledge or its application # set context for your theoretical framework, met..."

= Why write a literature review ? =

# summarise current state of the art
# identify key gaps in knowledge or its application
# set context for your theoretical framework, methodology and research project
# engage and entertain yourself and your audience

=Process: =

Before we begin:

# Take time to define your Topic
# Imagine your audience (pick a person even !)

In this strict order:

# Define your Audience
a. This is an act of communication. You need to be very clear on what you have to say and who you are saying it to !
# Search literature
# 3. Evaluate sources
# 4. Identify themes, debates and gaps
# 5. Outline the structure
Make a complete bulleted outline of what you will discuss
Narrative: Check your overall story
Does this lead the reader to where you need them to be ?
Is this a page turner ? Will it be enjoyable to read ?
# Write your literature review
- Ideally each section can now be written independently - you can focus on each element - as you have a clearly defined structure and narrative
- Stick to your structure to avoid a terrible mess / or go back two steps and repeat

== Search ==
Go back and test that theme definition: if it is flawed you’ll waste a lot of time
Keywords - brain storm the lot and write them down
Search all sources and save searches — WoK, Inspec, Muse NOT just google which is a tiny subset
: learn how to search efficiently and to use the binary logic of searching

== Evaluate ==
Pick out influential works (citation counts help but aren’t the whole story)
Identify influential persistent authors / research groups and institutes
Check out the major conferences, plenaries, invited talks….

Skim read your sources and make bulleted notes of contents - 3-4 key things per article
ideally electronically & searchable
we are identifying what the authors were trying to communicate

== Identify Themes: ==
Draw a picture of the key data / facts / concepts and their relationships
- what is agreed on ?
- what is controversial ?
- where are the gaps in knowledge
- what are the mains schools of thought

== Outline: ==
Draw a route through your analytic picture (YES - with a coloured pencil)
We want a story that moves from “Known” (+ evidence) to “Speculated on” to “Unknown (gaps)”

== Time out: ==
Your reader is someone like you…..
They want to know as succinctly and efficiently as possible something like…
what evidence has been gathered ?
what valid conclusions can be drawn from it ?
what theories are there ?
what isn’t known ?
What might be done next ? (Technically, conceptually, ….)

It will be different in your case.. write down the list of questions you are trying to answer for your reader.
Pin it to the wall.
We want to make this lovely reader very very happy.
PS: Imagine you are the reader …. Someone had done all of this and written the perfect review for you
write that review

Take your route and turn it into a story line.
have headings, have subheadings for now

Take your time to get the logic and narrative of the story right Known-Speculations-Unknown

== Write: ==

In each section add bulleted lists of the points you are going to make (very succinct)
Add images and references if appropriate to each bullet

Step back, read it all, check the narrative, check coverage of the literature

Take a lot of time now - think about all the connections and how the reader will make them.

Start at the top and convert all the bullets into paragraphs of text. Take your time, work when you are in the zone, take breaks when you are not, do not hammer out rubbish when you are tired… REALLY DON’T … it is much slower to rework than it is to express yourself clearly when you ideas are flowing.

NB: If you are concerned that it is not the right literature, doesn’t hang together, is a waste of time ….. that’s just your brain trying to get off lightly. Stick to your plan. Stick to your bullets. Trust the smart person who decided on the narrative and contents (YOU) and just write each section.

Proof read carefully
Do it again

== Finally: (now that its perfect !) ==

Send it to your considerate and thoughtful Prof. and he / she will read it and send you helpful comments
Read them carefully
Take any criticism on the nose ! You are not perfect and neither are they.
Take time to think carefully before changing anything…. If you did miss something, how did that happen ?
Do you agree with the comment, If not seek clarification, if you still don’t agree… Well, ITS YOUR REPORT.

== Golden Rules: ==
# Write for a general reader - don’t assume background in your specialism
# Try not to overstate the case - clear, realistic goals usually trump “saving the planet”
# Justify your statements - quote if you can, data if you have it, or assert as a strongly held belief at worst but do not say “CO2 causes global warming …. “ without backing it up.
# Think carefully about your reader and help them to share in your enthusiasm and belief in the work

Nano Electrochemistry Group

2023-02-01T21:56:19Z

Nmh: /* Writing a Project Proposal */

Nano Electrochemistry Group

2023-02-01T21:54:09Z

Nmh: /* Writing a Project Proposal */

<div style="padding: 10px; background: #87adde; border: 1px solid #FFAA99; font-family: Trebuchet MS, sans-serif; font-size: 95%;">

<div style="border:1px solid #90C0FF; background:#ffffff; width:90%; padding:4px">
This page provides a series of tutorials designed to help with the computational modelling of electrochemical system; their aim is to provide general workflows and useful tip to model fundamental components and properties of electrochemical systems. The tutorials have been designed by the researchers of the Computational NanoElectrochemistry Group led by Dr Clotilde Cucinotta [link to group page] and collaborators.
Several simulation packages (CP2K, LAMMPS, QuantumEspresso, etc.), as well as other tools, such as molecular visualisers or programming languages, are described in these tutorials; links to the relevant manuals are provided at the bottom of the page.
Script and programs written by the components of the research group are also described in each tutorial; these tools have been devised to help with running calculations and with data analysis and can be found in the linked GitLub repository [https://gitlab.doc.ic.ac.uk/rgc].

==Running in a Cluster Tutorials==

===[[How to run on ARCHER 2]]===
Written by:[[Contributors#Songyuan| Songyuan]]

===[[Imperial CX1: Instructions and basic concepts of parallel computing|Imperial CX1: Instructions and basic concepts of parallel computing]]===
Written by:[[Contributors| Huanyu]]

A collection of useful resources and brief introductions to the basic concepts of parallel computing for beginners to use the high-performance computing service at Imperial.

==Reaction Dynamics==
===[[Lammps and plumed|Lammps and plumed]]===
Written by:[[Contributors| Frederik]]

Tutorial on how to use the PLUMED software package to perform biased molecular dynamics simulations in LAMMPS.

===[[Converging magnetic systems in CP2K]]===
Written by:[[Contributors| Chris]]

* Contents:
** MULTIPLICITY keyword to calculate magnetic systems
** &BS section and MAGNETIZATION keyword to improve convergence
* System: Metallic bulk Ni and slab in vacuum
* Computational package: CP2K.

===[[Optimization of metallic surfaces parameters|Optimizing parameters for metallic surfaces]]===
Written by:[[Contributors| Margherita]]

* Contents:
** Tutorials on how to define the appropriate set of parameters needed to model a metallic system: Basis set, CUTOFF and '''k'''-points grid;
** Tutorials on how to calculate relevant quantities of metallic surfaces: work function, equilibrium lattice parameter and electronic structure;
* System: metallic surfaces (Platinum slab used as example);
* Computational package: CP2K.

===Surface analysis===
Written by:[[Contributors| Songyuan]]

===[[Dimers in gas phase|Dimers in gas phase]]===
Written by:[[Contributors| Fredrik]]

Tutorial for optimising dimers in the gas phase using gaussian.

===[[Calculation of radial average|Calculation of radial average]]===
Written by:[[Contributors| Kalman]]

Tutorial for calculating the radial average ?.

===[[Adsorption of molecule on surfaces|Adsorption of molecule on surfaces]]===
Written by:[[Contributors| Paolo]]

Tutorial for calculating the adsorption energy of a molecule (or, more in general, any particle) over a specific surface.

===[[Memristors|Simulation of Memristors]]===
Written by:[[Contributors| Felix]]

Tutorial for optimising parameters for memristors using QuantumEspresso.

===[[Hard_carbon|Simulation of Hard Carbons]]===
Written by:[[Contributors| Luke]]

Tutorial for the simulation of hard carbon?

===[[Solving 1D Poisson equation |Solving 1D Poisson equation]]===
Written by:[[Contributors| Remi Khatib ]]

Tutorial for the solution of the 1D Poisson equations given a distribution of point charges

===[[TrendsCatalyticActivity|Trends in catalytic Activity]]===
Tutorial for a computational experiment about trends in catalytic activity for hydrogen evolution. This experiment is part of the third year computational chemistry lab.

written by [[Contributors| Clotilde Cucinotta]]

===[[Convergence test of critical parameters by CRYSTAL]]===
Written by:[[Contributors| Huanyu ]]

A tutorial for performing convergence tests with LCAO-GTO DFT code, CRYSTAL.

===[[Building structure with Pymatgen]]===
Written by:[[Contributors| Fei ]]

===[[Analysing AIMD runs with MATLAB in-house suit]]===
Written by:[[Contributors| Rashid ]]

Tutorial for generating crystal structure and surface with Python.

</div>

<div style="border:1px solid #90C0FF; background:#ffffff; width:90%; padding:4px">

== Becoming and Efficient Research Scientist ==

===[[Writing a Project Proposal]]===
Written by:[[Contributors| Nicholas Harrison ]]

</div>

<div style="border:1px solid #90C0FF; background:#ffffff; width:90%; padding:4px">

Why write a review ?

- summarise current state of the art
- identify key gaps in knowledge or its application
- set context for your theoretical framework, methodology and research project
- engage and entertain yourself and your audience

Process:

Before we begin:
1. Take time to define your Topic
2. Imagine your audience (pick a person even !)

In this strict order:

1. Define your Audience
a. This is an act of communication. You need to be very clear on what you have to say and who you are saying it to !
2. Search literature
3. Evaluate sources
4. Identify themes, debates and gaps
5. Outline the structure
Make a complete bulleted outline of what you will discuss
Narrative: Check your overall story
Does this lead the reader to where you need them to be ?
Is this a page turner ? Will it be enjoyable to read ?
6. Write your literature review
- Ideally each section can now be written independently - you can focus on each element - as you have a clearly defined structure and narrative
- Stick to your structure to avoid a terrible mess / or go back two steps and repeat

Search:
Go back and test that theme definition: if it is flawed you’ll waste a lot of time
Keywords - brain storm the lot and write them down
Search all sources and save searches — WoK, Inspec, Muse NOT just google which is a tiny subset
: learn how to search efficiently and to use the binary logic of searching

Evaluate:
Pick out influential works (citation counts help but aren’t the whole story)
Identify influential persistent authors / research groups and institutes
Check out the major conferences, plenaries, invited talks….

Skim read your sources and make bulleted notes of contents - 3-4 key things per article
ideally electronically & searchable
we are identifying what the authors were trying to communicate

Identify Themes:
Draw a picture of the key data / facts / concepts and their relationships
- what is agreed on ?
- what is controversial ?
- where are the gaps in knowledge
- what are the mains schools of thought

Outline:
Draw a route through your analytic picture (YES - with a coloured pencil)
We want a story that moves from “Known” (+ evidence) to “Speculated on” to “Unknown (gaps)”

———
Time out:
Your reader is someone like you…..
They want to know as succinctly and efficiently as possible something like…
what evidence has been gathered ?
what valid conclusions can be drawn from it ?
what theories are there ?
what isn’t known ?
What might be done next ? (Technically, conceptually, ….)

It will be different in your case.. write down the list of questions you are trying to answer for your reader.
Pin it to the wall.
We want to make this lovely reader very very happy.
PS: Imagine you are the reader …. Someone had done all of this and written the perfect review for you
write that review
———
Take your route and turn it into a story line.
have headings, have subheadings for now

Take your time to get the logic and narrative of the story right Known-Speculations-Unknown

Write:

In each section add bulleted lists of the points you are going to make (very succinct)
Add images and references if appropriate to each bullet

Step back, read it all, check the narrative, check coverage of the literature

Take a lot of time now - think about all the connections and how the reader will make them.

Start at the top and convert all the bullets into paragraphs of text. Take your time, work when you are in the zone, take breaks when you are not, do not hammer out rubbish when you are tired… REALLY DON’T … it is much slower to rework than it is to express yourself clearly when you ideas are flowing.

NB: If you are concerned that it is not the right literature, doesn’t hang together, is a waste of time ….. that’s just your brain trying to get off lightly. Stick to your plan. Stick to your bullets. Trust the smart person who decided on the narrative and contents (YOU) and just write each section.

Proof read carefully
Do it again

Finally: (now that its perfect !)

Send it to your considerate and thoughtful Prof. and he / she will read it and send you helpful comments
Read them carefully
Take any criticism on the nose ! You are not perfect and neither are they.
Take time to think carefully before changing anything…. If you did miss something, how did that happen ?
Do you agree with the comment, If not seek clarification, if you still don’t agree… Well, ITS YOUR REPORT.

Golden Rules:
1. Write for a general reader - don’t assume background in your specialism
2. Try not to overstate the case - clear, realistic goals usually trump “saving the planet”
3. Justify your statements - quote if you can, data if you have it, or assert as a strongly held belief at worst but do not say “CO2 causes global warming …. “ without backing it up.
4. Think carefully about your reader and help them to share in your enthusiasm and belief in the work

==Computational Tools==

===[https://www.cp2k.org/about CP2K]===
*[[CP2K_Tutorial|CP2K TUTORIAL]];
*[https://github.com/cp2k/cp2k/blob/master/INSTALL.md Download and install CP2K ];
*[https://manual.cp2k.org/#gsc.tab=0 Manual];
*[https://www.cp2k.org/howto Useful HOWTOs];
*Reading inputs and outputs (commented files and examples);

===[https://www.quantum-espresso.org/ QUANTUM ESPRESSO]===
*[https://www.quantum-espresso.org/download Download and install QUANTUM ESPRESSO];
*[https://www.quantum-espresso.org/resources/tutorials Useful Tutorials];
*Reading inputs and outputs (commented files and examples);

===[https://www.lammps.org/ LAMMPS]===
*[https://www.lammps.org/download.html Download LAMMPS];
*[https://docs.lammps.org/Manual.html Manual];
*[https://www.lammps.org/tutorials.html Tutorials];

===[https://www.crystal.unito.it/index.php CRYSTAL]===
* [https://tutorials.crystalsolutions.eu/ CRYSTAL Tutorial Project]
* [https://www.crystal.unito.it/basis-sets.php CRYSTAL basis set database for solid state calculations]
* [http://crysplot.crystalsolutions.eu/ CRYSPLOT: A web-based visualisation tool]
* [https://github.com/crystal-code-tools/CRYSTALpy CRYSTALpy: A python-based toolbox]

===[https://www.tcd.ie/Physics/Smeagol/SmeagolAbout.htm Smeagol]===

===others===
</div>

<div style="border:1px solid #90C0FF; background:#ffffff; width:90%; padding:4px">

==Molecular visualizers==
*[http://www.ks.uiuc.edu/Research/vmd/ VMD]
*[http://www.xcrysden.org/ Xcrysden]
*[https://jp-minerals.org/vesta/en/ VESTA]

===Others===
</div>

<div style="border:1px solid #90C0FF; background:#ffffff; width:90%; padding:4px">

==Useful programming languages and environments==

*[http://www-eio.upc.edu/lceio/manuals/Fortran95-manual.pdf Fortran]
*[https://docs.python.org/3/ Python]
*[https://wiki.fysik.dtu.dk/ase/ ASE]
*[https://pymatgen.org/ Pymatgen]

===others===

</div>

[https://wiki.ch.ic.ac.uk/wiki/index.php?title=Main_Page info]

</div>

Nano Electrochemistry Group

2023-02-01T21:51:35Z

Nmh: /* Becoming and Efficient Research Scientist */

Nano Electrochemistry Group

2023-02-01T12:36:55Z

Nmh:

Nano Electrochemistry Group

2023-02-01T12:34:16Z

Nmh: NMH adding some thought about research practices