Machine Learning for Virtually Unlimited Solar Cell Experiments – SciTechDaily
https://scitechdaily.com/machine-learning-for-virtually-unlimited-solar-cell-experiments/

Why does DNA spontaneously mutate? Quantum physics might explain. | Live Science
https://www.livescience.com/quantum-physics-dna-mutations.html

Ultracold atoms permit direct observation of quasiparticle dynamics – Physics World
https://physicsworld.com/a/ultracold-atoms-permit-direct-observation-of-quasiparticle-dynamics/

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

Research finds surprising electron interaction in 'magic-angle' graphene
https://phys.org/news/2021-03-electron-interaction-magic-angle-graphene.html

Catalytic hydrogenation of carbon dioxide to methanol
https://phys.org/news/2021-03-catalytic-hydrogenation-carbon-dioxide-methanol.html

Mathematicians Inch Closer to Matrix Multiplication Goal | Quanta Magazine
https://www.quantamagazine.org/mathematicians-inch-closer-to-matrix-multiplication-goal-20210323

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

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

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

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/

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.

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/