Arrows is a service put online by EMSL, the creators of Nwchen. It allows you to submit Nwchen jobs by just sending your input to arrows@emsl.pnnl.gov.
EMSL Arrows - NWChem
http://www.nwchem-sw.org/index.php/EMSL_Arrows
http://www.nwchem-sw.org/index.php/EMSL_Arrows
Molecular structure predicted by early Nobel Laureate found after a century
https://m.phys.org/news/2019-10-molecular-early-nobel-laureate-century.html
https://m.phys.org/news/2019-10-molecular-early-nobel-laureate-century.html
phys.org
Molecular structure predicted by early Nobel Laureate found after a century
In the journal Nature published overnight, researchers from Imperial College, London have reported a transition metal complex with a geometric arrangement of atoms that was predicted in 1893 by the 1913 ...
Mystery of whether or not kekulene is superaromatic unravelled after 41 years | Research | Chemistry World
https://www.chemistryworld.com/news/mystery-of-whether-or-not-kekulene-is-superaromatic-unravelled-after-41-years/4010548.article
https://www.chemistryworld.com/news/mystery-of-whether-or-not-kekulene-is-superaromatic-unravelled-after-41-years/4010548.article
Chemistry World
Mystery of whether or not kekulene is superaromatic unravelled ...
Second-ever synthesis and first atomic resolution images of superbenzene reveal its electronic nature
[1910.10677v1] Towards efficient density functional theory calculations without self-interaction: The Fermi-Löwdin orbital self-interaction correction
https://arxiv.org/abs/1910.10677v1
https://arxiv.org/abs/1910.10677v1
arXiv.org
Towards efficient density functional theory calculations without...
The Fermi-Löwdin orbital (FLO) approach to the Perdew-Zunger
self-interaction correction (PZ-SIC) to density functional theory (DFT) is
described and an improved approach to the problem of...
self-interaction correction (PZ-SIC) to density functional theory (DFT) is
described and an improved approach to the problem of...
Scientists confirm a new 'magic number' for neutrons
https://m.phys.org/news/2019-10-scientists-magic-neutrons.html
https://m.phys.org/news/2019-10-scientists-magic-neutrons.html
phys.org
Scientists confirm a new 'magic number' for neutrons
An international collaboration led by scientists from the University of Hong Kong, RIKEN (Japan), and CEA (France) have used the RI Beam Factory (RIBF) at the RIKEN Nishina Center for Accelerator-base ...
Handbook_of_Computational_Chemistry.pdf
29.3 MB
Handbook of Computational Chemistry - 2nd Ed.
A_Guide_to_Molecular_Mechanics_and.pdf
10.7 MB
A Guide to Molecular Mechanics and Quantum Chemical Calculations - Warren J. Hehre
A neural net solves the three-body problem 100 million times faster - MIT Technology Review
https://www.technologyreview.com/s/614597/a-neural-net-solves-the-three-body-problem-100-million-times-faster/
https://www.technologyreview.com/s/614597/a-neural-net-solves-the-three-body-problem-100-million-times-faster/
MIT Technology Review
A neural net solves the three-body problem 100 million times faster
In the 18th century, the great scientific challenge of the age was to find a way for mariners to determine their position at sea. One of the most successful solutions was to measure the position of the moon in the sky relative to the fixed background of stars. …
Researchers uncover an anomaly in the electromagnetic duality of Maxwell Theory
https://m.phys.org/news/2019-10-uncover-anomaly-electromagnetic-duality-maxwell.html
https://m.phys.org/news/2019-10-uncover-anomaly-electromagnetic-duality-maxwell.html
phys.org
Researchers uncover an anomaly in the electromagnetic duality of Maxwell Theory
Researchers at the Kavli Institute for the Physics and Mathematics of the Universe (WPI) and Tohoku University in Japan have recently identified an anomaly in the electromagnetic duality of Maxwell Theory. ...
Using computational chemistry to produce cheaper infrared plastic lenses
https://m.phys.org/news/2019-10-chemistry-cheaper-infrared-plastic-lenses.html
https://m.phys.org/news/2019-10-chemistry-cheaper-infrared-plastic-lenses.html
phys.org
Using computational chemistry to produce cheaper infrared plastic lenses
Five years ago, when University of Arizona materials scientist Jeffrey Pyun presented his first generation of orange-tinted plastic lens to optical scientist Robert Norwood, he responded, "This isn't ...
Paul Dirac and the Nobel Prize in Physics: Physics Today: Vol 72, No 11
https://physicstoday.scitation.org/doi/10.1063/PT.3.4342
https://physicstoday.scitation.org/doi/10.1063/PT.3.4342
Physics Today
Paul Dirac and the Nobel Prize in Physics
Despite the elegance of Paul Dirac’s theoretical work, the Nobel Committee nearly passed him over for the prize—until a timely experiment confirmed one of his predictions.
An inexpensive crystal makes a fine quantum time machine: Physics Today: Vol 72, No 11
https://physicstoday.scitation.org/doi/10.1063/PT.3.4335
https://physicstoday.scitation.org/doi/10.1063/PT.3.4335
Physics Today
An inexpensive crystal makes a fine quantum time machine
To understand the intricacies of thermodynamics in the quantum regime, it helps to be able to turn back the clock.
Phillips - Introduction to Quantum Mechanics.pdf
3.4 MB
Phillips - Introduction to Quantum Mechanics
Chemists observe 'spooky' quantum tunneling
https://m.phys.org/news/2019-11-chemists-spooky-quantum-tunneling.html
https://m.phys.org/news/2019-11-chemists-spooky-quantum-tunneling.html
phys.org
Chemists observe 'spooky' quantum tunneling
A molecule of ammonia, NH3, typically exists as an umbrella shape, with three hydrogen atoms fanned out in a nonplanar arrangement around a central nitrogen atom. This umbrella structure is very stable ...
New measurement yields smaller proton radius
https://m.phys.org/news/2019-11-yields-smaller-proton-radius.html
https://m.phys.org/news/2019-11-yields-smaller-proton-radius.html
phys.org
New measurement yields smaller proton radius
Using the first new method in half a century for measuring the size of the proton via electron scattering, the PRad collaboration has produced a new value for the proton's radius in an experiment conducted ...
Thorium superconductivity: Scientists discover new high-temperature superconductor
https://m.phys.org/news/2019-11-thorium-superconductivity-scientists-high-temperature-superconductor.html
https://m.phys.org/news/2019-11-thorium-superconductivity-scientists-high-temperature-superconductor.html
phys.org
Thorium superconductivity: Scientists discover new high-temperature superconductor
A group of scientists led by Artem Oganov of Skoltech and the Moscow Institute of Physics and Technology, and Ivan Troyan of the Institute of Crystallography of RAS has succeeded in synthesizing thorium ...
AIMALL is a software to study the popular QTAIM. With this software you can dig into the nature of bonds and intermolecular interactions. This version is not the most up-to-date but it is the full version. Enjoy. https://1drv.ms/u/s!AscFK8cOesFhhaRMDuoOy7fWzEGzug?e=pmhruG
Live
AIMAll_10_05_04.rar
Compressed (zipped) Folder
