OPEN ACCESS
DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science
In this paper, the history, present status, and future of density-functional theory (DFT) is informally reviewed and discussed by 70 workers in the field, including molecular scientists, materials scientists, method developers and practitioners. The format of the paper is that of a roundtable discussion, in which the participants express and exchange views on DFT in the form of 302 individual contributions, formulated as responses to a preset list of 26 questions. Supported by a bibliography of 777 entries, the paper represents a broad snapshot of DFT, anno 2022.
https://pubs.rsc.org/en/content/articlelanding/2022/CP/D2CP02827A
DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science
In this paper, the history, present status, and future of density-functional theory (DFT) is informally reviewed and discussed by 70 workers in the field, including molecular scientists, materials scientists, method developers and practitioners. The format of the paper is that of a roundtable discussion, in which the participants express and exchange views on DFT in the form of 302 individual contributions, formulated as responses to a preset list of 26 questions. Supported by a bibliography of 777 entries, the paper represents a broad snapshot of DFT, anno 2022.
https://pubs.rsc.org/en/content/articlelanding/2022/CP/D2CP02827A
pubs.rsc.org
DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science
In this paper, the history, present status, and future of density-functional theory (DFT) is informally reviewed and discussed by 70 workers in the field, including molecular scientists, materials scientists, method developers and practitioners. The format…
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Repeat with me: I will NOT use Pople basis set!
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https://mattermodeling.stackexchange.com/questions/9678/choosing-between-6-311g3df-3pd-and-def2-tzvppd-for-certain-type-of-diffuse-s
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https://mattermodeling.stackexchange.com/questions/9678/choosing-between-6-311g3df-3pd-and-def2-tzvppd-for-certain-type-of-diffuse-s
Matter Modeling Stack Exchange
Choosing between 6-311++G(3df,3pd) and def2-TZVPPD for certain type of diffuse system
I need to use a diffuse basis set for my highly delocalised molecule, consisting of C, N, O, Cl, S, Mg, Al, B and Si only, since it has many non-covalent interactions inside it. After reading some ...
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Multiple positions (postdoc and Ph.D) available at MECH - UBC (Vancouver)
Several openings are available in my group (https://mech-modsim.sites.olt.ubc.ca) at the Department of Mechanical Engineering at the University of British Columbia, Vancouver, Canada. Positions are available immediately and for September 2023. Please see the denoscription below. Applicants that identify themselves as minorities and underrepresented groups in academia are strongly encouraged to apply.
Desired profiles: Candidates with a strong background in physics, mechanics and materials engineering with knowledge of density functional theory, electronic structure simulations, solid mechanics, mathematical modelling and optimization are encouraged to apply. Additional skills such as high-performance computing, data management, data-driven techniques and noscripting are a plus. Postdoctoral candidates should send a CV with a publication list to mponga@mech.ubc.ca . Ph.D. applicants should directly apply to the Department as indicated below. Due to the large volume of emails, only short-listed candidates will be contacted.
1- Postdoctoral position for computational design of high-entropy alloys (Immediately): I am looking for someone with a strong background in electronic structure calculations using density functional theory to model high-entropy alloys. Candidates with experience in VASP and Quantum Espresso are welcome to apply. People with backgrounds in crystalline structure materials, physics, mechanics and materials science are welcome. For samples of the work we carry out in my group, please check: https://doi.org/10.48550/arXiv.2211.13805 https://doi.org/10.1016/j.actamat.2022.118511 https://doi.org/10.1016/j.jallcom.2021.162309
2- A Ph.D. position in computational modelling of solid electrolyte batteries is available for September 2023. Candidates with experience in modelling battery systems, including density functional theory, are encouraged to apply for this position. The project is focused on developing the next generation of highly efficient Li batteries using solid electrolytes and novel cathode materials. The position is co-supervised with Prof. Jian Liu at UBC-Okanagan. Sample of the work we carry out in my group: https://doi.org/10.48550/arXiv.2209.08184
3- Several openings for Ph.D. positions in computational modelling of high entropy alloys for catalytic and mechanical applications: Several openings are available for modelling high entropy alloys for mechanical and catalytic applications. These projects involve designing novel materials for CO2 and hydrogen capture and generation and developing materials with extraordinary mechanical properties. Sample of the work we carry in this area: https://doi.org/10.48550/arXiv.2209.04010 https://doi.org/10.3389/fmats.2021.816610
Ph.D. applicants are encouraged to apply to the Department of Mechanical Engineering at UBC. For more information, please consult this page: https://mech.ubc.ca/graduate/prospective/
https://mech.ubc.ca/graduate/prospective/applications-admissions/research-application-instructions/
Several openings are available in my group (https://mech-modsim.sites.olt.ubc.ca) at the Department of Mechanical Engineering at the University of British Columbia, Vancouver, Canada. Positions are available immediately and for September 2023. Please see the denoscription below. Applicants that identify themselves as minorities and underrepresented groups in academia are strongly encouraged to apply.
Desired profiles: Candidates with a strong background in physics, mechanics and materials engineering with knowledge of density functional theory, electronic structure simulations, solid mechanics, mathematical modelling and optimization are encouraged to apply. Additional skills such as high-performance computing, data management, data-driven techniques and noscripting are a plus. Postdoctoral candidates should send a CV with a publication list to mponga@mech.ubc.ca . Ph.D. applicants should directly apply to the Department as indicated below. Due to the large volume of emails, only short-listed candidates will be contacted.
1- Postdoctoral position for computational design of high-entropy alloys (Immediately): I am looking for someone with a strong background in electronic structure calculations using density functional theory to model high-entropy alloys. Candidates with experience in VASP and Quantum Espresso are welcome to apply. People with backgrounds in crystalline structure materials, physics, mechanics and materials science are welcome. For samples of the work we carry out in my group, please check: https://doi.org/10.48550/arXiv.2211.13805 https://doi.org/10.1016/j.actamat.2022.118511 https://doi.org/10.1016/j.jallcom.2021.162309
2- A Ph.D. position in computational modelling of solid electrolyte batteries is available for September 2023. Candidates with experience in modelling battery systems, including density functional theory, are encouraged to apply for this position. The project is focused on developing the next generation of highly efficient Li batteries using solid electrolytes and novel cathode materials. The position is co-supervised with Prof. Jian Liu at UBC-Okanagan. Sample of the work we carry out in my group: https://doi.org/10.48550/arXiv.2209.08184
3- Several openings for Ph.D. positions in computational modelling of high entropy alloys for catalytic and mechanical applications: Several openings are available for modelling high entropy alloys for mechanical and catalytic applications. These projects involve designing novel materials for CO2 and hydrogen capture and generation and developing materials with extraordinary mechanical properties. Sample of the work we carry in this area: https://doi.org/10.48550/arXiv.2209.04010 https://doi.org/10.3389/fmats.2021.816610
Ph.D. applicants are encouraged to apply to the Department of Mechanical Engineering at UBC. For more information, please consult this page: https://mech.ubc.ca/graduate/prospective/
https://mech.ubc.ca/graduate/prospective/applications-admissions/research-application-instructions/
mech-modsim.sites.olt.ubc.ca
Home Page | Modeling and Simulation Research Group
Welcome to the Modeling and Simulation Research Group at UBC. Dr. Ponga’s research focuses on developing and implementing new and ground-breaking techniques for modelling and simulations of materials under different environments. Our research sits at the…
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OPEN ACCESS
Revealing the nature of electron correlation in transition metal complexes with symmetry breaking and chemical intuition
https://aip.scitation.org/doi/full/10.1063/5.0047386
Revealing the nature of electron correlation in transition metal complexes with symmetry breaking and chemical intuition
https://aip.scitation.org/doi/full/10.1063/5.0047386
AIP Publishing
Revealing the nature of electron correlation in transition metal complexes with symmetry breaking and chemical intuition
In this work, we provide a nuanced view of electron correlation in the context of transition metal complexes, reconciling computational characterization via spin and spatial symmetry breaking in si...
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#internship #ngs #rnaseq #omics
INTERNATIONAL VIRTUAL INTERNSHIP ON GENOMICS TOPICS: NGS, RNA-SEQ, AND DIFFERENTIAL ANALYSIS
🎯Outcomes:
- We provide a platform to learn the majority of Genomics domains such as Next Generation Sequencing (NGS), RNA-Sequencing, and DE Analysis
- Great opportunity to expand network with international students
- Chance To get International Standard Certification
👨🏻💼👩🏫 Highly Skilled Tutors from the NyBerMan Genomics team
- Dr. Anushree, National Centre of Biological Sciences (NCBS)
- Dr. Ponmathi, Madurai Kamarajar University (MKU)
👩🎓Qualifications:
Anyone interested in excelling in OMICS domains
💰Check for Payment and Modules details at https://tinyurl.com/vzpb6cfb
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.
.
.
🗓 Free Demo sessions starts from Dec 19-23, 2022
👨💻Hurry up & Register for demo sessions at https://tinyurl.com/yc5zbxxu
📢«««««««
Channel @llbschool
INTERNATIONAL VIRTUAL INTERNSHIP ON GENOMICS TOPICS: NGS, RNA-SEQ, AND DIFFERENTIAL ANALYSIS
🎯Outcomes:
- We provide a platform to learn the majority of Genomics domains such as Next Generation Sequencing (NGS), RNA-Sequencing, and DE Analysis
- Great opportunity to expand network with international students
- Chance To get International Standard Certification
👨🏻💼👩🏫 Highly Skilled Tutors from the NyBerMan Genomics team
- Dr. Anushree, National Centre of Biological Sciences (NCBS)
- Dr. Ponmathi, Madurai Kamarajar University (MKU)
👩🎓Qualifications:
Anyone interested in excelling in OMICS domains
💰Check for Payment and Modules details at https://tinyurl.com/vzpb6cfb
.
.
.
.
🗓 Free Demo sessions starts from Dec 19-23, 2022
👨💻Hurry up & Register for demo sessions at https://tinyurl.com/yc5zbxxu
📢«««««««
Channel @llbschool
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Chemists make the unimaginable possible in crystalline materials discovery
https://phys.org/news/2022-12-chemists-unimaginable-crystalline-materials-discovery.html
https://phys.org/news/2022-12-chemists-unimaginable-crystalline-materials-discovery.html
phys.org
Chemists make the unimaginable possible in crystalline materials discovery
The world's best artists can take a handful of differently colored paints and create a museum-worthy canvas that looks like nothing else. They do so by drawing upon inspiration, knowledge of what's been ...
Psi4 v 1.7 is available
The open-source quantum chemistry package Psi4 is now available to download! 😊
https://psicode.org/posts/v17/
The open-source quantum chemistry package Psi4 is now available to download! 😊
https://psicode.org/posts/v17/
psicode.org
v1.7 — December 2022 | Posts
Documentation Installers Source Release Notes Advertised Version: 1.7 Continuous Version: 1.7 Release Date: 6 Dec 2022 NYI Documentation: https://psicode.org/psi4manual/1.7.0/ Availability: Public, GitHub source, CMake build, NYI Conda binary installers Span:…
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Trinitroaromatic Salts as High-Energy-Density Organic Cathode Materials for Li-Ion Batteries
👌 explosion engine at its finest!
https://pubs.acs.org/doi/full/10.1021/acsami.2c18433
👌 explosion engine at its finest!
https://pubs.acs.org/doi/full/10.1021/acsami.2c18433
OPEN ACCESS
(Review) - Møller–Plesset perturbation theory: from small molecule methods to methods for thousands of atoms
https://wires.onlinelibrary.wiley.com/doi/10.1002/wcms.58
(Review) - Møller–Plesset perturbation theory: from small molecule methods to methods for thousands of atoms
https://wires.onlinelibrary.wiley.com/doi/10.1002/wcms.58
Wiley Interdisciplinary Reviews
Møller–Plesset perturbation theory: from small molecule methods to methods for thousands of atoms
The development of Møller–Plesset perturbation theory (MPPT) has seen four different periods in almost 80 years. In the first 40 years (period 1), MPPT was largely ignored because the focus of quantu...