PhD in computational chemistry | EURAXESS Spain
https://www.euraxess.es/jobs/555804
https://www.euraxess.es/jobs/555804
EURAXESS Spain
PhD in computational chemistry
A fully-funded 4-yr PhD position in computational chemistry is available at the Institute of Computational Chemistry and Catalysis (IQCC) of the University of Girona in the frame of the "Simulating Phase Effects on Excited States" project, under the supervision…
UCSF ChimeraX version 1.1 has been released!
ChimeraX includes user documentation and is free for noncommercial use.
Download for Windows, Linux, and MacOS from:
https://www.rbvi.ucsf.edu/chimerax/
Updates since version 1.0 (June) include:
- fetch biological assemblies
- Matchmaker graphical interface (superposition tool)
- per-model clipping
- color protein surfaces by Coulombic electrostatic potential
- color protein by conservation from sequence alignment
- sequence alignment RMSD header
- assign attributes from file (same file format as in Chimera)
- define centroids and planes
- measure rotation
- more input formats:
EMDB segmentation files
IMOD mesh or contour
SWC (e.g. neuron trace)
- assign commands to VR hand-controller buttons
ChimeraX includes user documentation and is free for noncommercial use.
Download for Windows, Linux, and MacOS from:
https://www.rbvi.ucsf.edu/chimerax/
Updates since version 1.0 (June) include:
- fetch biological assemblies
- Matchmaker graphical interface (superposition tool)
- per-model clipping
- color protein surfaces by Coulombic electrostatic potential
- color protein by conservation from sequence alignment
- sequence alignment RMSD header
- assign attributes from file (same file format as in Chimera)
- define centroids and planes
- measure rotation
- more input formats:
EMDB segmentation files
IMOD mesh or contour
SWC (e.g. neuron trace)
- assign commands to VR hand-controller buttons
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0708 - Kinetics and Dynamics Transition-state Theory
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0709 - Kinetics and Dynamics Kinetic Isotope Effects
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0710 - Kinetics and Dynamics Tunneling, VTST, and Marcus Theory
With video 0710 now you have all the lectures by professor Cramer on Computational Chemistry
Chemical that shouldn’t be there spotted in Venus’ atmosphere – Ars Technica
https://arstechnica.com/science/2020/09/unexpected-chemical-found-in-venus-upper-atmosphere/?amp=1
https://arstechnica.com/science/2020/09/unexpected-chemical-found-in-venus-upper-atmosphere/?amp=1
Ars Technica
Chemical that shouldn’t be there spotted in Venus’ atmosphere
No obvious way Venus' environment could make it, leaving speculation about life.
Single-atom-thin platinum makes a great chemical sensor
https://phys.org/news/2020-09-atom-thin-platinum-great-chemical-sensor.amp
https://phys.org/news/2020-09-atom-thin-platinum-great-chemical-sensor.amp
phys.org
Single-atom-thin platinum makes a great chemical sensor
Researchers at Chalmers University of Technology, Sweden, together with colleagues from other universities, have discovered the possibility to prepare one-atom thin platinum for use as a chemical sensor. ...
Lab discovers small 'Cain-and-Abel' molecule
https://phys.org/news/2020-09-lab-small-cain-and-abel-molecule.amp
https://phys.org/news/2020-09-lab-small-cain-and-abel-molecule.amp
phys.org
Lab discovers small 'Cain-and-Abel' molecule
A new bacterial molecule with the unsavory tendency to track down and kill others of its own kind has been discovered in the human microbiome by researchers at Princeton's Department of Chemistry. Named ...
***5th ORCA User Meeting - save the date for the big online event !***
Dear ORCA users - it took us a while, but now we have the schedule for the 5th ORCA User Meeting !
Due to the pandemic situation, the whole meeting will be held online, and everyone is invited to participate.
We will have talks and how-to-lectures and you will have the possibility to learn about existing features,
look at the theory behind the algorithm, do exercises, experience new features and chat with the developers.
Wednesday, 4th of November
09.00-09.15 Introduction and welcome by Frank Neese
09.15-09.45 Getting started with ORCA
11.00-11.45 Recent developments in multiscale simulations
14.00-14.45 How-To-Lecture I CAS clinic
15.30-16.15 How-To-Lecture II LED and electronic structure analysis
Thursday, 5th of November
09.00-09.30 Optimizing transition states
09.30-10.00 Exploring the excited state PES
11.00-11.30 MD features in ORCA
11.30-12.00 Solvation methods in ORCA
14.00-14.45 How-To-Lecture III Geometries, transition states and frequencies
15.30-16.15 How-To-Lecture IV EPR spectroscopy
Friday, 6th of November
09.00-09.30 NMR in ORCA
09.30-10.00 Modeling solids in ORCA
11.00-11.30 Grids, COSx and integrals and TDDFT
11.30-12.00 Core level spectroscopy
14.00-14.45 How-To-Lecture V Treating transition metals
15.00 wrap up and farewell
The morning lectures will be concise talks about important topics and new features
along with typical ORCA input examples and Q&A afterwards. These will be open to anyone
who is interested.
The How-To-Lectures are more oriented towards how to do typical applications or how to
use new techniques in ORCA. They contain exercises and solutions and explain in detail
how to use certain features in ORCA. For the How-To-Lectures we would ask the users to sign
up with their email address so that we can send them the invitational links and the material for
the exercises. We will also open special user meeting threads in the ORCA form in which we
can discuss questions and talk about exercises and solutions.
Dear ORCA users - it took us a while, but now we have the schedule for the 5th ORCA User Meeting !
Due to the pandemic situation, the whole meeting will be held online, and everyone is invited to participate.
We will have talks and how-to-lectures and you will have the possibility to learn about existing features,
look at the theory behind the algorithm, do exercises, experience new features and chat with the developers.
Wednesday, 4th of November
09.00-09.15 Introduction and welcome by Frank Neese
09.15-09.45 Getting started with ORCA
11.00-11.45 Recent developments in multiscale simulations
14.00-14.45 How-To-Lecture I CAS clinic
15.30-16.15 How-To-Lecture II LED and electronic structure analysis
Thursday, 5th of November
09.00-09.30 Optimizing transition states
09.30-10.00 Exploring the excited state PES
11.00-11.30 MD features in ORCA
11.30-12.00 Solvation methods in ORCA
14.00-14.45 How-To-Lecture III Geometries, transition states and frequencies
15.30-16.15 How-To-Lecture IV EPR spectroscopy
Friday, 6th of November
09.00-09.30 NMR in ORCA
09.30-10.00 Modeling solids in ORCA
11.00-11.30 Grids, COSx and integrals and TDDFT
11.30-12.00 Core level spectroscopy
14.00-14.45 How-To-Lecture V Treating transition metals
15.00 wrap up and farewell
The morning lectures will be concise talks about important topics and new features
along with typical ORCA input examples and Q&A afterwards. These will be open to anyone
who is interested.
The How-To-Lectures are more oriented towards how to do typical applications or how to
use new techniques in ORCA. They contain exercises and solutions and explain in detail
how to use certain features in ORCA. For the How-To-Lectures we would ask the users to sign
up with their email address so that we can send them the invitational links and the material for
the exercises. We will also open special user meeting threads in the ORCA form in which we
can discuss questions and talk about exercises and solutions.
New approach to exotic quantum matter
https://phys.org/news/2020-09-approach-exotic-quantum.amp
https://phys.org/news/2020-09-approach-exotic-quantum.amp
phys.org
New approach to exotic quantum matter
In a three-dimensional world, all particles must be either fermions or bosons, but in fewer dimensions, the existence of particles known as anyons, which have intermediate quantum statistics, is possible. ...
Researchers develop method to create colloidal diamonds
https://phys.org/news/2020-09-method-colloidal-diamonds.amp
https://phys.org/news/2020-09-method-colloidal-diamonds.amp
phys.org
Researchers develop method to create colloidal diamonds
The colloidal diamond has been a dream of researchers since the 1990s. These structures—stable, self-assembled formations of miniscule materials—have the potential to make light waves as useful as ...
New research shows the limitations of coordination in chemistry
https://phys.org/news/2020-09-limitations-chemistry.amp
https://phys.org/news/2020-09-limitations-chemistry.amp
phys.org
New research shows the limitations of coordination in chemistry
A common assumption in chemistry is that the coordination number of a catalyst's surface determines the reactivity of the reaction it catalyzes. Strikingly, chemists from Leiden University have now proven ...
Software program Allchemy identifies prebiotic synthesis of biochemical compounds from primordial precursors
https://phys.org/news/2020-09-software-allchemy-prebiotic-synthesis-biochemical.amp
https://phys.org/news/2020-09-software-allchemy-prebiotic-synthesis-biochemical.amp
phys.org
Software program Allchemy identifies prebiotic synthesis of biochemical compounds from primordial precursors
A team of researchers working in the Institute of Organic Chemistry's lab at the Polish Academy of Sciences has developed a software product to aid in discovering the chemical processes that led to the ...
Scientists capture candid snapshots of electrons harvesting light at the atomic scale
https://phys.org/news/2020-09-scientists-capture-candid-snapshots-electrons.amp
https://phys.org/news/2020-09-scientists-capture-candid-snapshots-electrons.amp
phys.org
Scientists capture candid snapshots of electrons harvesting light at the atomic scale
In the search for clean energy alternatives to fossil fuels, one promising solution relies on photoelectrochemical (PEC) cells—water-splitting, artificial-photosynthesis devices that turn sunlight and ...
'Digital chemistry' breakthrough turns words into molecules
https://phys.org/news/2020-10-digital-chemistry-breakthrough-words-molecules.amp
https://phys.org/news/2020-10-digital-chemistry-breakthrough-words-molecules.amp
phys.org
'Digital chemistry' breakthrough turns words into molecules
A new system capable of automatically turning words into molecules on demand will open up the digitisation of chemistry, scientists say.
Demographics: How old are you?
Anonymous Poll
7%
< 20
44%
20 to 25
14%
26 to 30
14%
31 to 35
7%
36 to 40
4%
41 to 45
2%
46 to 50
3%
51 to 55
2%
56 to 60
1%
> 60
Scientists find evidence of exotic state of matter in candidate material for quantum computers
https://phys.org/news/2020-10-scientists-evidence-exotic-state-candidate.amp
https://phys.org/news/2020-10-scientists-evidence-exotic-state-candidate.amp
phys.org
Scientists find evidence of exotic state of matter in candidate material for quantum computers
Using a novel technique, scientists working at the Florida State University-headquartered National High Magnetic Field Laboratory have found evidence for a quantum spin liquid, a state of matter that ...
A new interpretation of quantum mechanics suggests that reality does not depend on the person measuring it
https://phys.org/news/2020-10-quantum-mechanics-reality-person.amp
https://phys.org/news/2020-10-quantum-mechanics-reality-person.amp
phys.org
A new interpretation of quantum mechanics suggests that reality does not depend on the person measuring it
Quantum mechanics arose in the 1920s, and since then scientists have disagreed on how best to interpret it. Many interpretations, including the Copenhagen interpretation presented by Niels Bohr and Werner ...