Quantum Bio·Inorganic Chemistry Society
The QBtopIC series is a new activity of the QBIC Society (www.qbicsoc.org). In these panel meetings, a discussion leader speaks with a number of invited experts on a topic that is of interest to the wider QBIC community and takes questions from the audience.
How to participate
Each meeting starts with a general introduction of the topic by the discussion leader, followed by short statements by the invited experts to highlight specific aspects. The remainder of the meeting is intended as a general discussion between the panel members with questions from the audience. In total the QBtopIC discussions should take 60-90 minutes.
You can put forward your questions or comments in the following ways:
– before the session as an e-mail to the discussion leader
– during the session through Twitter with the hashtag #QBtopIC #question
– during the session through the Zoom chat function
The QBIC Society plans to organise QBtopIC meetings on a monthly basis. If you have a topic in mind or an expert you would like to hear, please contact Vera Krewald via e-mail.
https://docs.google.com/forms/d/e/1FAIpQLSc6wi64fphlVLyo_L_3abUUMTkwOBmN8vPYCsfsUBKKZgrl-w/viewform
The QBtopIC series is a new activity of the QBIC Society (www.qbicsoc.org). In these panel meetings, a discussion leader speaks with a number of invited experts on a topic that is of interest to the wider QBIC community and takes questions from the audience.
How to participate
Each meeting starts with a general introduction of the topic by the discussion leader, followed by short statements by the invited experts to highlight specific aspects. The remainder of the meeting is intended as a general discussion between the panel members with questions from the audience. In total the QBtopIC discussions should take 60-90 minutes.
You can put forward your questions or comments in the following ways:
– before the session as an e-mail to the discussion leader
– during the session through Twitter with the hashtag #QBtopIC #question
– during the session through the Zoom chat function
The QBIC Society plans to organise QBtopIC meetings on a monthly basis. If you have a topic in mind or an expert you would like to hear, please contact Vera Krewald via e-mail.
https://docs.google.com/forms/d/e/1FAIpQLSc6wi64fphlVLyo_L_3abUUMTkwOBmN8vPYCsfsUBKKZgrl-w/viewform
Google Docs
QBtopIC Series
The QBtopIC series is a new activity of the QBIC Society (www.qbicsoc.org). In these panel meetings, a discussion leader speaks with a number of invited experts on a topic that is of interest to the wider QBIC community and takes questions from the audience.…
Research finds surprising electron interaction in 'magic-angle' graphene
https://phys.org/news/2021-03-electron-interaction-magic-angle-graphene.html
https://phys.org/news/2021-03-electron-interaction-magic-angle-graphene.html
phys.org
Research finds surprising electron interaction in 'magic-angle' graphene
In 2018, physicists showed that something interesting happens when two sheets of the nanomaterial graphene are placed on top of each other. When one layer is rotated to a "magic angle" of around 1.1 degrees ...
The_Feynman_Lectures_on_Physics_Quantum_Mechanics_by_Richard_P_Feynman.pdf
8.3 MB
The Feynman Lectures on Physics: Quantum Mechanics
Do you know how to code?
Anonymous Poll
35%
Yes
59%
No, but I want to code
6%
No and I don't want to code
Catalytic hydrogenation of carbon dioxide to methanol
https://phys.org/news/2021-03-catalytic-hydrogenation-carbon-dioxide-methanol.html
https://phys.org/news/2021-03-catalytic-hydrogenation-carbon-dioxide-methanol.html
phys.org
Catalytic hydrogenation of carbon dioxide to methanol
Efficient conversion of CO2 is strategically significant for alleviating the energy crisis and achieving the goal of carbon neutrality. One promising conversion route is the hydrogenation of CO2 to methanol ...
Mathematicians Inch Closer to Matrix Multiplication Goal | Quanta Magazine
https://www.quantamagazine.org/mathematicians-inch-closer-to-matrix-multiplication-goal-20210323
https://www.quantamagazine.org/mathematicians-inch-closer-to-matrix-multiplication-goal-20210323
Quanta Magazine
Matrix Multiplication Inches Closer to Mythic Goal
A recent paper set the fastest record for multiplying two matrices. But it also marks the end of the line for a method researchers have relied on for decades to make improvements.
An atom shuffles its electrons at ultrahigh speed — and is caught in the act : Research Highlights
https://www.nature.com/articles/d41586-021-00773-x
https://www.nature.com/articles/d41586-021-00773-x
Nature
An atom shuffles its electrons at ultrahigh speed — and is caught in the act
Scientists capture the movement of electrons in a xenon atom, a phenomenon that lasts for a fraction of one-billionth of a second.
The new semi-empirical method GFN2-xTB by Grimme is a revolution on quantum chemistry calculations. It works for transition metals and representative elements as well. It can perform molecular dynamics, optimizations, vibrational analysis and works with or without periodic boundary conditions.
It is free and easy to install.
Get the software here: https://github.com/grimme-lab/xtb
And read the documentation here: https://xtb-docs.readthedocs.io/en/latest/contents.html
It is free and easy to install.
Get the software here: https://github.com/grimme-lab/xtb
And read the documentation here: https://xtb-docs.readthedocs.io/en/latest/contents.html
GitHub
GitHub - grimme-lab/xtb: Semiempirical Extended Tight-Binding Program Package
Semiempirical Extended Tight-Binding Program Package - grimme-lab/xtb
Scientists uncover a process that stands in the way of making quantum dots brighter
https://phys.org/news/2021-03-scientists-uncover-quantum-dots-brighter.html
https://phys.org/news/2021-03-scientists-uncover-quantum-dots-brighter.html
phys.org
Scientists uncover a process that stands in the way of making quantum dots brighter
Bright semiconductor nanocrystals known as quantum dots give QLED TV screens their vibrant colors. But attempts to increase the intensity of that light generate heat instead, reducing the dots' light-producing ...
CALYPSO (Crystal structure AnaLYsis by Particle Swarm Optimization) is an efficient structure prediction method and its same-name computer software. The approach requires only chemical compositions for a given compound to predict stable or metastable structures at given external conditions (e.g., pressure), thus the CALYPSO package can be used to predict/determine the crystal structure and design the multi-functional materials (e.g., superhard).
http://www.calypso.cn/
http://www.calypso.cn/
Discovering_Chemistry_With_Natural_Bond_Orbitals_by_Frank_Weinhold.pdf
7.1 MB
Discovering Chemistry With Natural Bond Orbitals
Time Series, Wavelets and High Dimensional Data Pos-doc
University of São Paulo and University of CampinasStatistics
Campinas, Brazil
The Project FAPESP 2018/04654-9: Time Series, Wavelets and High Dimensional Data is selecting researchers interested in doing investigation in the areas below, connected to the main topics of the project. The Fellowships are supported by FAPESP (Research Foundation of the State of São Paulo, Brazil).
AREA: Statistics
TOPICS:
• Covariance Function Estimation by Spatial Deformations
• DCS Perturbations for ARFIMA Models
• Epidemiological Vigilance – New Models and Change Detection
• Financial Time Series
• Functional Data Conglomerates
• Generalized Transformed ARMA Models
• Indirect Estimation of Time Series Models
• Minimum Variance High-Dimensional Portfolios
• Neuroimaging
• Point Process in Functional Data
• Phylogenetic Trees and Precision Medicine
• Quasi U-Statistics
• Seasonality in High-Frequency Data
• Spatial Confounding for Generalized Linear Models
• Spatio-Temporal Deformations
• Statistical Analysis of SAR Data
• Structural Decomposition for Space-Time Models
• Volatility Estimation and Prediction for High-Dimensional Financial Data
• Wavelet Analysis in Statistics
• Wavelets in Functional and High Dimensional Data Analysis.
POSITIONS STARTING IN 2021: 5
DURATION: 24 months
Site for information: http://www.ime.unicamp.br/~STODAD
DETAILS: Full details can be found at http://www.fapesp.br/dc/in14 and links therein.
Interested candidates should apply to stodad@ime.unicamp.br. The application email should contain the following:
A letter (pdf file) explaining the candidate’s background, in which topic(s) they’d like to work and the reasons why they feel they are suitable for the proposed task.
Candidate’s CV (pdf file).
PhD dissertation summary (pdf file) and a two-page summary of published works (pdf file).
E-mail and postal (official university or professional) addresses for two former research supervisors or course professors which are willing to write recommendation letters.
University of São Paulo and University of CampinasStatistics
Campinas, Brazil
The Project FAPESP 2018/04654-9: Time Series, Wavelets and High Dimensional Data is selecting researchers interested in doing investigation in the areas below, connected to the main topics of the project. The Fellowships are supported by FAPESP (Research Foundation of the State of São Paulo, Brazil).
AREA: Statistics
TOPICS:
• Covariance Function Estimation by Spatial Deformations
• DCS Perturbations for ARFIMA Models
• Epidemiological Vigilance – New Models and Change Detection
• Financial Time Series
• Functional Data Conglomerates
• Generalized Transformed ARMA Models
• Indirect Estimation of Time Series Models
• Minimum Variance High-Dimensional Portfolios
• Neuroimaging
• Point Process in Functional Data
• Phylogenetic Trees and Precision Medicine
• Quasi U-Statistics
• Seasonality in High-Frequency Data
• Spatial Confounding for Generalized Linear Models
• Spatio-Temporal Deformations
• Statistical Analysis of SAR Data
• Structural Decomposition for Space-Time Models
• Volatility Estimation and Prediction for High-Dimensional Financial Data
• Wavelet Analysis in Statistics
• Wavelets in Functional and High Dimensional Data Analysis.
POSITIONS STARTING IN 2021: 5
DURATION: 24 months
Site for information: http://www.ime.unicamp.br/~STODAD
DETAILS: Full details can be found at http://www.fapesp.br/dc/in14 and links therein.
Interested candidates should apply to stodad@ime.unicamp.br. The application email should contain the following:
A letter (pdf file) explaining the candidate’s background, in which topic(s) they’d like to work and the reasons why they feel they are suitable for the proposed task.
Candidate’s CV (pdf file).
PhD dissertation summary (pdf file) and a two-page summary of published works (pdf file).
E-mail and postal (official university or professional) addresses for two former research supervisors or course professors which are willing to write recommendation letters.
fapesp.br
Norma para concessão de Bolsas de Pós-Doutorado vinculadas a Projetos Temáticos
Instrução Normativa DC 014 D
Norma para concessão de Bolsas de Pós-Doutorado vinculadas a Projetos Temáticos
Validade: a partir de 1 de fevereiro de 2017
Altera a IN 014 C
Base: decisão do CTA em 04/07/2007…
Norma para concessão de Bolsas de Pós-Doutorado vinculadas a Projetos Temáticos
Validade: a partir de 1 de fevereiro de 2017
Altera a IN 014 C
Base: decisão do CTA em 04/07/2007…
Are you interested in seeing PhD and Post-PhD positions here in the group?
Anonymous Poll
96%
Yes
4%
No
Free software GabEdit
Gabedit is a graphical user interface to computational chemistry packages like Gamess-US, Gaussian, Molcas, Molpro, MPQC, OpenMopac, Orca, PCGamess and Q-Chem
Gabedit can graphically display a variety of Gamess-US, Gaussian, Molcas, Molpro, MPQC, OpenMopac, Orca, PCGamess, Q-Chem , (partially) ErgoSCF and (partially) ADF calculation results, including the following:
* Molecular orbitals.
* Surfaces from the electron density, electrostatic potential, NMR shielding density, and other properties.
* Surfaces may be displayed in solid, translucent and wire mesh modes. they are can be colorcoded by a separate property.
* Contours (colorcoded), Planes colorcoded, Dipole. XYZ axes and the principal axes of the molecule.
* Animation of the normal modes corresponding to vibrational frequencies.
* Animation of the rotation of geometry, surfaces, contours, planes colorcoded, xyz and the principal axes of the molecule.
* Animation of contours, Animation of planes colorcoded.
* Gabedit can display UV-Vis, IR and Raman computed spectra.
* Gabedit can generate a povray file for geometry (including hydrogen's bond),surfaces (including colorcoded surfaces), contours, planes colorcoded.
* Gabedit can save picture in BMP, JPEG, PNG, PPM and PS format.
* Gabedit can generate automatically a series of pictures for animation (vibration, geometry convergence, rotation, contours, planes colorcoded).
* Simulated Annealing with Molecular Dynamics is implemented in Gabedit (using Amber 99 molecular mechanics parameters)
http://gabedit.sourceforge.net/
Gabedit is a graphical user interface to computational chemistry packages like Gamess-US, Gaussian, Molcas, Molpro, MPQC, OpenMopac, Orca, PCGamess and Q-Chem
Gabedit can graphically display a variety of Gamess-US, Gaussian, Molcas, Molpro, MPQC, OpenMopac, Orca, PCGamess, Q-Chem , (partially) ErgoSCF and (partially) ADF calculation results, including the following:
* Molecular orbitals.
* Surfaces from the electron density, electrostatic potential, NMR shielding density, and other properties.
* Surfaces may be displayed in solid, translucent and wire mesh modes. they are can be colorcoded by a separate property.
* Contours (colorcoded), Planes colorcoded, Dipole. XYZ axes and the principal axes of the molecule.
* Animation of the normal modes corresponding to vibrational frequencies.
* Animation of the rotation of geometry, surfaces, contours, planes colorcoded, xyz and the principal axes of the molecule.
* Animation of contours, Animation of planes colorcoded.
* Gabedit can display UV-Vis, IR and Raman computed spectra.
* Gabedit can generate a povray file for geometry (including hydrogen's bond),surfaces (including colorcoded surfaces), contours, planes colorcoded.
* Gabedit can save picture in BMP, JPEG, PNG, PPM and PS format.
* Gabedit can generate automatically a series of pictures for animation (vibration, geometry convergence, rotation, contours, planes colorcoded).
* Simulated Annealing with Molecular Dynamics is implemented in Gabedit (using Amber 99 molecular mechanics parameters)
http://gabedit.sourceforge.net/
gabedit.sourceforge.net
Gabedit : A graphical user interface to computational chemistry packages
Free webinar: Protein Simulations and Docking with SCIGRESS
----------------------------
We are happy to invite you to a free webinar: Protein Simulations and Docking with SCIGRESS.
Date: 07 April 2021
Time: 11:00AM CET
Duration: 1h
Do not miss the opportunity to attend our second Fujitsu webinar. This time we will focus on molecular docking and protein simulations. Here you have the link to the webinar: https://meet.google.com/uaa-dwnn-cja
A taste of what awaits you may be seen in the YouTube movie Docking drug-like molecules to SARS-Cov-2 Spike Protein: https://www.youtube.com/watch?v=KPYDV3dLie8
We hope to see you at the workshop!
Fujitsu Computational Chemistry Group
----------------------------
We are happy to invite you to a free webinar: Protein Simulations and Docking with SCIGRESS.
Date: 07 April 2021
Time: 11:00AM CET
Duration: 1h
Do not miss the opportunity to attend our second Fujitsu webinar. This time we will focus on molecular docking and protein simulations. Here you have the link to the webinar: https://meet.google.com/uaa-dwnn-cja
A taste of what awaits you may be seen in the YouTube movie Docking drug-like molecules to SARS-Cov-2 Spike Protein: https://www.youtube.com/watch?v=KPYDV3dLie8
We hope to see you at the workshop!
Fujitsu Computational Chemistry Group
Google
Real-time meetings by Google. Using your browser, share your video, desktop, and presentations with teammates and customers.
Electrons are caught in the act of relaxing — over quadrillionths of a second : Research Highlights
https://www.nature.com/articles/d41586-021-00434-z
https://www.nature.com/articles/d41586-021-00434-z
Nature
Electrons are caught in the act of relaxing — over quadrillionths of a second
Physicists fire lasers at electrons to understand how the particles gain and shed energy.
MolMapNet: An out-of-the-box deep learning model to predict pharmaceutical properties
https://techxplore.com/news/2021-03-molmapnet-out-of-the-box-deep-pharmaceutical-properties.html
https://techxplore.com/news/2021-03-molmapnet-out-of-the-box-deep-pharmaceutical-properties.html
Tech Xplore
MolMapNet: An out-of-the-box deep learning model to predict pharmaceutical properties
Over the past few decades, computer scientists have developed deep learning tools for a broad variety of applications, including for the analysis of pharmaceutical drugs. Most recently, deep learning ...