mulliken1932.pdf
388.5 KB
The original paper by Mulliken that is the foundation of Molecular Orbital Theory: Phys Rev 40, 55–62 (1932)
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Scientists use computational modeling to design “ultrastable” materials | MIT News | Massachusetts Institute of Technology
https://news.mit.edu/2023/scientists-computational-modeling-design-ultrastable-materials-0404
https://news.mit.edu/2023/scientists-computational-modeling-design-ultrastable-materials-0404
MIT News
Scientists use computational modeling to design “ultrastable” materials
MIT researchers developed a computational approach to predict which metal-organic framework (MOF) structures will be the most stable, and therefore the best candidates for applications such as capturing greenhouse gases.
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HOMO-LUMO gap is the energy that separates the last occupied and first unoccupied molecular orbitals. With that said, can an electronic transition occur in energies less than the HOMO-LUMO gap?
Anonymous Quiz
53%
Yes
47%
No
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X-rays reveal electronic details of nickel-based superconductors
https://phys.org/news/2023-04-x-rays-reveal-electronic-nickel-based-superconductors.html
https://phys.org/news/2023-04-x-rays-reveal-electronic-nickel-based-superconductors.html
phys.org
X-rays reveal electronic details of nickel-based superconductors
Scientists at the U.S. Department of Energy's (DOE) Brookhaven National Laboratory have discovered new details about the electrons in a nickel-based family of superconducting materials. The research, ...
A machine learning model for identifying new compounds to fight against global warming
https://phys.org/news/2023-04-machine-compounds-global.html
https://phys.org/news/2023-04-machine-compounds-global.html
phys.org
A machine learning model for identifying new compounds to fight against global warming
Among all greenhouse gases, carbon dioxide is the highest contributor to global warming. If we do not take action by 2100, according to the Intergovernmental Panel on Climate Change, the average temperature ...
Heaviest Schrödinger cat achieved by putting a small crystal into a superposition of two oscillation states
https://phys.org/news/2023-04-heaviest-schrdinger-cat-small-crystal.html
https://phys.org/news/2023-04-heaviest-schrdinger-cat-small-crystal.html
phys.org
Heaviest Schrödinger cat achieved by putting a small crystal into a superposition of two oscillation states
Even if you are not a quantum physicist, you will most likely have heard of Schrödinger's famous cat. Erwin Schrödinger came up with the feline that can be alive and dead at the same time in a thought ...
Hydrogen’s Hidden Phase: Machine Learning Unlocks the Secrets of the Universe’s Most Abundant Element
https://scitechdaily.com/hydrogens-hidden-phase-machine-learning-unlocks-the-secrets-of-the-universes-most-abundant-element/
https://scitechdaily.com/hydrogens-hidden-phase-machine-learning-unlocks-the-secrets-of-the-universes-most-abundant-element/
SciTechDaily
Hydrogen’s Hidden Phase: Machine Learning Unlocks the Secrets of the Universe’s Most Abundant Element
Putting hydrogen on solid ground: simulations with a machine learning model predict a new phase of solid hydrogen. A machine-learning technique developed by University of Illinois Urbana-Champaign researchers has revealed a previously undiscovered high-pressure…
OPEN ACCESS
Measuring Electron Correlation: The Impact of Symmetry and Orbital Transformations
https://pubs.acs.org/doi/10.1021/acs.jctc.3c00122
Measuring Electron Correlation: The Impact of Symmetry and Orbital Transformations
https://pubs.acs.org/doi/10.1021/acs.jctc.3c00122
ACS Publications
Measuring Electron Correlation: The Impact of Symmetry and Orbital Transformations
In this perspective, the various measures of electron correlation used in wave function theory, density functional theory and quantum information theory are briefly reviewed. We then focus on a more traditional metric based on dominant weights in the full…
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The death of open access mega-journals?
https://phys.org/news/2023-03-death-access-mega-journals.html
https://phys.org/news/2023-03-death-access-mega-journals.html
phys.org
The death of open access mega-journals?
The entire scientific publishing world is currently undergoing a massive stress test of quantity vs. quality, open access (free) vs. institutional subnoscriptions (paywall), and how to best judge the integrity ...
Chemists tackle the tough challenge of recycling mixed plastics
https://phys.org/news/2023-04-chemists-tackle-tough-recycling-plastics.html
https://phys.org/news/2023-04-chemists-tackle-tough-recycling-plastics.html
phys.org
Chemists tackle the tough challenge of recycling mixed plastics
Plastics are everywhere in our daily lives, but not all plastics are created equal—far from it.
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On behalf of the Amber development team, I am pleased to announce the release of AmberTools23. Thanks to all who contributed to this. Details and downloading instructions are here: https://ambermd.org/
This is also a good time to remind people that Amber22 (basically, the pmemd program) is now also free for non-commercial use. We encourage people using older versions of Amber to update: https://ambermd.org/GetAmber.php
This is also a good time to remind people that Amber22 (basically, the pmemd program) is now also free for non-commercial use. We encourage people using older versions of Amber to update: https://ambermd.org/GetAmber.php
ambermd.org
The Amber Molecular Dynamics Package
Amber is a package of programs for
molecular dynamics simulations of proteins and nucleic acids
molecular dynamics simulations of proteins and nucleic acids
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Benzene’s forgotten isomer takes centre stage in organic synthesis | Research | Chemistry World
https://www.chemistryworld.com/news/benzenes-forgotten-isomer-takes-centre-stage-in-organic-synthesis/4017364.article
https://www.chemistryworld.com/news/benzenes-forgotten-isomer-takes-centre-stage-in-organic-synthesis/4017364.article
Chemistry World
Benzene’s forgotten isomer takes centre stage in organic synthesis
1,2,3-cyclohexatriene proves to be an unexpected hit as a reagent in a wide range of reactions
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