Convergence and equilibrium in molecular dynamics simulations | Communications Chemistry
https://www.nature.com/articles/s42004-024-01114-5
https://www.nature.com/articles/s42004-024-01114-5
Nature
Convergence and equilibrium in molecular dynamics simulations
Communications Chemistry - Molecular dynamics (MD) is a powerful tool for the simulation of proteins and other biomolecules, however, convergence and equilibrium in MD simulations remain...
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Physical chemistry textbook now free to download as a ‘gift’ to the community | News | Chemistry World
https://www.chemistryworld.com/news/physical-chemistry-textbook-now-free-to-download-as-a-gift-to-the-community/4019535.article
https://www.chemistryworld.com/news/physical-chemistry-textbook-now-free-to-download-as-a-gift-to-the-community/4019535.article
Chemistry World
Physical chemistry textbook now free to download as a ‘gift’ to the community
Peter Atkins gives away Concepts in Physical Chemistry in collaboration with the Royal Society of Chemistry
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Why are computational chemists making up their data? | Feature | Chemistry World
https://www.chemistryworld.com/features/why-are-computational-chemists-making-up-their-data/4019491.article
https://www.chemistryworld.com/features/why-are-computational-chemists-making-up-their-data/4019491.article
Chemistry World
Why are computational chemists making up their data?
'Synthetic data' is being used in chemistry, but is it something we should worry about? Hayley Bennett explains
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Two Openings for Post Doctoral Fellowships in Computation (position one) and Machine Learning (position two) of High Entropy and Mixed Oxides for Hydrogen Electrolyzers and Fuel Cells
https://suncat.stanford.edu/opportunities/two-openings-post-doctoral-fellowships-computation-position-one-and-machine-learning
https://suncat.stanford.edu/opportunities/two-openings-post-doctoral-fellowships-computation-position-one-and-machine-learning
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3 Year Postdoc Position on Computational Liquid Metal Chemistry
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Applications are sought for a 3-year Postdoc position working on the discovery of new materials for key catalytic reactions addressing greenhouse gas emissions and food security issues. The role will focus on the computational aspects of the Australian Research Council (ARC) Discovery Project ‘Liquid Metal Interfaces – A Novel Platform for Catalysis’, working in the group of Professor Michelle Spencer and closely with the experimental CIs (Professors Torben Daeneke, Rosalie Hocking & Ken Chiang) on the grant.
The suitable candidate with be highly motivated with experience in performing DFT calculations and AIMD simulations using VASP (or related codes). Evidence of high impact publications in materials modelling of surface reactions, and experience using supercomputing facilities, is required.
For enquiries, please contact Professor Michelle Spencer (michelle.spencer@rmit.edu.au) leader of the Computational Materials Chemistry/Physics group at RMIT University, Australia.
Details and how to apply can be found here: https://lnkd.in/gxrvTbWK
https://psi-k.net/jobs/3-year-postdoc-position-on-computational-liquid-me
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Applications are sought for a 3-year Postdoc position working on the discovery of new materials for key catalytic reactions addressing greenhouse gas emissions and food security issues. The role will focus on the computational aspects of the Australian Research Council (ARC) Discovery Project ‘Liquid Metal Interfaces – A Novel Platform for Catalysis’, working in the group of Professor Michelle Spencer and closely with the experimental CIs (Professors Torben Daeneke, Rosalie Hocking & Ken Chiang) on the grant.
The suitable candidate with be highly motivated with experience in performing DFT calculations and AIMD simulations using VASP (or related codes). Evidence of high impact publications in materials modelling of surface reactions, and experience using supercomputing facilities, is required.
For enquiries, please contact Professor Michelle Spencer (michelle.spencer@rmit.edu.au) leader of the Computational Materials Chemistry/Physics group at RMIT University, Australia.
Details and how to apply can be found here: https://lnkd.in/gxrvTbWK
https://psi-k.net/jobs/3-year-postdoc-position-on-computational-liquid-me
lnkd.in
LinkedIn
This link will take you to a page that’s not on LinkedIn
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Graphite to Diamond: Mechanistic Insights from Molecular Dynamics Simulations | From Atoms To Words
https://www.arturorobertazzi.it/2024/05/graphite-to-diamond-mechanistic-insights-from-molecular-dynamics-simulations/
https://www.arturorobertazzi.it/2024/05/graphite-to-diamond-mechanistic-insights-from-molecular-dynamics-simulations/
Arturo Robertazzi
Graphite to Diamond: Mechanistic Insights from Molecular Dynamics Simulations | From Atoms To Words
Diamonds aren't forever; they will eventually turn back into graphite. How does the phase transition from graphite to diamond and back unfold?
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How does BSSE affect the calculated interaction energy between molecules?
Anonymous Quiz
25%
Underestimates the interaction energy
37%
Overestimates the interaction energy
7%
Has no effect on the interaction energy
20%
Randomly over- or underestimates the interaction energy
12%
Affects the interaction energy only for charged species
Job advert: One Post-Doctoral Position open at the University of Modena and Reggio Emilia on atomistic modelling of battery materials
The High-Performance Computing for Material Design group at the Department of Physics, Informatics and Mathematics (FIM) (http://www.fim.unimore.it) has an opening for one Research position in the area of atomistic modelling of interfacial phenomena in Li ion batteries. The initial appointment is for one year but possibly extended to a second year upon mutual agreement and satisfactory research performance. Salary will be commensurate with experience, training and qualifications: the amount of the monthly net salary will be around 2000.00 euro.
The project ennoscriptd Study of eco-friendly polymeric binders for electrodes of Lithium Ion batteries by atomistic simulations involves the use of material modelling (ab-initio simulations, and classical and ab-initio molecular dynamics) to simulate the properties of polymeric eco-friendly self-healing binders and their interaction with the active material surfaces to be compared with the results of the experimental groups actively collaborating in the projects.
The positions are funded by MUR (Italian Ministry of University and Research) under the PRIN 2022 Project “BIONIC - Binders with high iONIc Conductivity for fully sustainable Li-ion cells”.
Successful candidates will hold a PhD degree in a relevant discipline (Computational Physics, Chemistry, Physics, Material Science or similar) and will have demonstrated expertise in two or more of the following areas: Density Functional Theory, Ab initio Molecular Dynamics, Classical Molecular Dynamics, Advanced Sampling methods, and optimization methods. Programming and analytical skills, and knowledge of high performance computing are desirable.
The deadline for applying is 17th june2024, 1 p.m. (CET)
Interested candidates should send their (a) CV containing a list of publications, (b) a cover letter describing their background, key research accomplishments, and capability in modelling material systems, and (c) names, email, and telephone numbers of two references by email to Prof. Rita Magri (rita.magri@unimore.it).
The High-Performance Computing for Material Design group at the Department of Physics, Informatics and Mathematics (FIM) (http://www.fim.unimore.it) has an opening for one Research position in the area of atomistic modelling of interfacial phenomena in Li ion batteries. The initial appointment is for one year but possibly extended to a second year upon mutual agreement and satisfactory research performance. Salary will be commensurate with experience, training and qualifications: the amount of the monthly net salary will be around 2000.00 euro.
The project ennoscriptd Study of eco-friendly polymeric binders for electrodes of Lithium Ion batteries by atomistic simulations involves the use of material modelling (ab-initio simulations, and classical and ab-initio molecular dynamics) to simulate the properties of polymeric eco-friendly self-healing binders and their interaction with the active material surfaces to be compared with the results of the experimental groups actively collaborating in the projects.
The positions are funded by MUR (Italian Ministry of University and Research) under the PRIN 2022 Project “BIONIC - Binders with high iONIc Conductivity for fully sustainable Li-ion cells”.
Successful candidates will hold a PhD degree in a relevant discipline (Computational Physics, Chemistry, Physics, Material Science or similar) and will have demonstrated expertise in two or more of the following areas: Density Functional Theory, Ab initio Molecular Dynamics, Classical Molecular Dynamics, Advanced Sampling methods, and optimization methods. Programming and analytical skills, and knowledge of high performance computing are desirable.
The deadline for applying is 17th june2024, 1 p.m. (CET)
Interested candidates should send their (a) CV containing a list of publications, (b) a cover letter describing their background, key research accomplishments, and capability in modelling material systems, and (c) names, email, and telephone numbers of two references by email to Prof. Rita Magri (rita.magri@unimore.it).
Towards next-gen functional materials: Nanotube crystal enables direct observation of electron transfer in solids
https://phys.org/news/2024-06-gen-functional-materials-nanotube-crystal.html
https://phys.org/news/2024-06-gen-functional-materials-nanotube-crystal.html
phys.org
Towards next-gen functional materials: Nanotube crystal enables direct observation of electron transfer in solids
Electron transfer (ET) is a process in which an electron is transferred from one atom or molecule to another. ET is fundamental to electrochemical reactions with applications in many fields. Nanoscale ...
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Engineers link oxygen to graphene quality and develop new techniques to reproducibly make the material at scale
https://phys.org/news/2024-05-link-oxygen-graphene-quality-techniques.html
https://phys.org/news/2024-05-link-oxygen-graphene-quality-techniques.html
phys.org
Engineers link oxygen to graphene quality and develop new techniques to reproducibly make the material at scale
Graphene has been called "the wonder material of the 21st century." Since its discovery in 2004, the material—a single layer of carbon atoms—has been touted for its host of unique properties, which ...
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Open Access
Standardizing Substrate Selection: A Strategy toward Unbiased Evaluation of Reaction Generality
https://pubs.acs.org/doi/10.1021/acscentsci.3c01638#
Standardizing Substrate Selection: A Strategy toward Unbiased Evaluation of Reaction Generality
https://pubs.acs.org/doi/10.1021/acscentsci.3c01638#
ACS Publications
Standardizing Substrate Selection: A Strategy toward Unbiased Evaluation of Reaction Generality
With over 10,000 new reaction protocols arising every year, only a handful of these procedures transition from academia to application. A major reason for this gap stems from the lack of comprehensive knowledge about a reaction’s scope, i.e., to which substrates…
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Hands-on - DFT in practice: From simple to advanced functionals (LDA, GGA, meta-GGA, hybrids) https://www.youtube.com/watch?v=KsyDsq2sAHQ
YouTube
Hands-on - DFT in practice: From simple to advanced functionals (LDA, GGA, meta-GGA, hybrids)
Nicola Colonna
Iurii Timrov
Iurii Timrov
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