Solutions-manual-for-Modern-Quantum-Chemistry.pdf
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Solutions manual for Modern Quantum Chemistry
Unexpected Scientific Insights into COVID-19 From AI Machine Learning Tool – SciTechDaily
https://scitechdaily.com/unexpected-scientific-insights-into-covid-19-from-ai-machine-learning-tool/amp/
https://scitechdaily.com/unexpected-scientific-insights-into-covid-19-from-ai-machine-learning-tool/amp/
SciTechDaily
Unexpected Scientific Insights into COVID-19 From AI Machine Learning Tool
A team of materials scientists at Lawrence Berkeley National Laboratory (Berkeley Lab) – scientists who normally spend their time researching things like high-performance materials for thermoelectrics or battery cathodes – have built a text-mining tool in…
On behalf of the Amber developers I am pleased to announce the release of AmberTools20 and Amber20. These are significant updates from earlier versions.
Amber is a suite of biomolecular MD and QC simulation programs. It began in the late 1970's, and is maintained by an active development community
For information about new features, downloading and installation, please
visit: https://ambermd.org/
Amber is a suite of biomolecular MD and QC simulation programs. It began in the late 1970's, and is maintained by an active development community
For information about new features, downloading and installation, please
visit: https://ambermd.org/
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
On behalf of the MESMER team, we are delighted to announce that MESMER
6.0 (Master Equation Solver for Multi Energy-well Reactions) is now
available for download.
MESMER is designed to analyze and simulate reactions in the gas phase
that take place on a potential energy surface that is characterized by
having one or more potential wells, and which are typically described by
rate coefficients that depend on pressure (or concentration) as well as
temperature. MESMER allows you to simulate systems over a wide range of
pressures and temperatures, extract rate coefficients, analyze
experimental data, fit model parameters and represent rate coefficients
in formats that can be used directly in large scale simulations (e.g.
Cantera or Chemkin).
The Windows installer and Linux tar file are located at: https://sourceforge.net/projects/mesmer/
6.0 (Master Equation Solver for Multi Energy-well Reactions) is now
available for download.
MESMER is designed to analyze and simulate reactions in the gas phase
that take place on a potential energy surface that is characterized by
having one or more potential wells, and which are typically described by
rate coefficients that depend on pressure (or concentration) as well as
temperature. MESMER allows you to simulate systems over a wide range of
pressures and temperatures, extract rate coefficients, analyze
experimental data, fit model parameters and represent rate coefficients
in formats that can be used directly in large scale simulations (e.g.
Cantera or Chemkin).
The Windows installer and Linux tar file are located at: https://sourceforge.net/projects/mesmer/
SourceForge
MESMER
Download MESMER for free. MESMER is designed to analyze and simulate reactions in the gas phase that take place on a potential energy surface that is characterized by having one or more potential wells, and which are typically described by rate coefficients…
26 May 2020
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Live Webinar with Frances Arnold (2018 Nobel Laureate)
New Trends and Future Directions in Catalysis
The field of catalysis in chemistry was historically dominated by the use of transition metal catalysts. Due to a unique set of properties, precious metals in particular have played an integral role in developing catalysts for new modes of chemical bond activation and formation. One major and inherent drawback of precious metals, however, is their scarcity; in order to transition chemistry to a more sustainable use of the world’s limited resources, finding alternative strategies for catalysis is a major driving force in contemporary research. In this spirit, this webinar will feature talks about four areas of sustainable catalysis from leaders in their respective fields, highlighting state-of-the-art approaches and providing guidance for future developments in these areas of research.
https://www.brighttalk.com/webcast/16651/407827?utm_campaign=STMJ_112262_EVNT_WEB&utm_medium=email&utm_dgroup=112262_SCO_NOAB_SGL_ALL&utm_acid=-964626667&SIS_ID=-1&dgcid=STMJ_112262_EVNT_WEB&CMX_ID=&utm_in=DM681725&utm_source=AC_7&utm_term=112262_EVNT-WEB_SCO_NOAB_SINGLE_ALL
————————————————————————————
Live Webinar with Frances Arnold (2018 Nobel Laureate)
New Trends and Future Directions in Catalysis
The field of catalysis in chemistry was historically dominated by the use of transition metal catalysts. Due to a unique set of properties, precious metals in particular have played an integral role in developing catalysts for new modes of chemical bond activation and formation. One major and inherent drawback of precious metals, however, is their scarcity; in order to transition chemistry to a more sustainable use of the world’s limited resources, finding alternative strategies for catalysis is a major driving force in contemporary research. In this spirit, this webinar will feature talks about four areas of sustainable catalysis from leaders in their respective fields, highlighting state-of-the-art approaches and providing guidance for future developments in these areas of research.
https://www.brighttalk.com/webcast/16651/407827?utm_campaign=STMJ_112262_EVNT_WEB&utm_medium=email&utm_dgroup=112262_SCO_NOAB_SGL_ALL&utm_acid=-964626667&SIS_ID=-1&dgcid=STMJ_112262_EVNT_WEB&CMX_ID=&utm_in=DM681725&utm_source=AC_7&utm_term=112262_EVNT-WEB_SCO_NOAB_SINGLE_ALL
Brighttalk
New Trends and Future Directions in Catalysis
The field of catalysis in chemistry was historically dominated by the use of transition metal catalysts. Due to a unique set of properties, precious metals in particular have played an integral role i...
A new type of chemical bond: The charge-shift bond
https://theconversation.com/amp/a-new-type-of-chemical-bond-the-charge-shift-bond-130087
https://theconversation.com/amp/a-new-type-of-chemical-bond-the-charge-shift-bond-130087
The Conversation
A new type of chemical bond: The charge-shift bond
The laws and principles of chemistry seem pretty set in stone. But as a chemist explains, the field is always evolving, including such fundamental principles as what is a chemical bond.
Amazing slow motion video catches hydrogen flames going fractal | Research | Chemistry World
https://www.chemistryworld.com/news/amazing-slow-motion-video-catches-hydrogen-flames-going-fractal/4011737.article
https://www.chemistryworld.com/news/amazing-slow-motion-video-catches-hydrogen-flames-going-fractal/4011737.article
Chemistry World
Amazing slow motion video catches hydrogen flames going fractal
The clean fuel can combust with potentially devastating beauty in narrow gaps when mixed with air
Scientists break the link between a quantum material's spin and orbital states
https://phys.org/news/2020-05-scientists-link-quantum-material-orbital.amp
https://phys.org/news/2020-05-scientists-link-quantum-material-orbital.amp
phys.org
Scientists break the link between a quantum material's spin and orbital states
In designing electronic devices, scientists look for ways to manipulate and control three basic properties of electrons: their charge; their spin states, which give rise to magnetism; and the shapes of ...
Unraveling the “Magic” Magnetism of a Triangular Graphene Flake – SciTechDaily
https://scitechdaily.com/unraveling-the-magic-magnetism-of-a-triangular-graphene-flake/amp/
https://scitechdaily.com/unraveling-the-magic-magnetism-of-a-triangular-graphene-flake/amp/
SciTechDaily
Unraveling the “Magic” Magnetism of a Triangular Graphene Flake
Graphene is a diamagnetic material, this is, unable of becoming magnetic. However, a triangular piece of graphene is predicted to be magnetic. This apparent contradiction is a consequence of “magic” shapes in the structure of graphene flakes, which force…
Catalyst breaks only molecules’ toughest C–H bonds | Research | Chemistry World
https://www.chemistryworld.com/news/catalyst-breaks-only-molecules-toughest-c-h-bonds/4011772.article
https://www.chemistryworld.com/news/catalyst-breaks-only-molecules-toughest-c-h-bonds/4011772.article
Chemistry World
Catalyst breaks only molecules’ toughest C–H bonds
Level up for borylation with catalyst that targets molecules' least reactive carbon-hydrogen bond
The five reactions on every organic chemist’s wish list | Research | Chemistry World
https://www.chemistryworld.com/news/the-five-reactions-on-every-organic-chemists-wish-list/3010150.article
https://www.chemistryworld.com/news/the-five-reactions-on-every-organic-chemists-wish-list/3010150.article
Chemistry World
A wish list for organic chemistry
Synthesis has some catching-up to do to create the reactions every drug discovery chemist dreams of
Molecular dynamics used to simulate 100 million atoms | Opinion | Chemistry World
https://www.chemistryworld.com/opinion/molecular-dynamics-used-to-simulate-100-million-atoms/4011739.article
https://www.chemistryworld.com/opinion/molecular-dynamics-used-to-simulate-100-million-atoms/4011739.article
Chemistry World
Molecular dynamics used to simulate 100 million atoms
At the point of simulating bulk matter
ChemDraw 19.0 (password to unpack is 123):
https://drive.google.com/file/d/1vRC-6gcbnotgpjZ8-alH-elVqddcz7LT/view?usp=sharing
https://drive.google.com/file/d/1vRC-6gcbnotgpjZ8-alH-elVqddcz7LT/view?usp=sharing
Scientists solve half-century-old magnesium dimer mystery
https://phys.org/news/2020-05-scientists-half-century-old-magnesium-dimer-mystery.amp
https://phys.org/news/2020-05-scientists-half-century-old-magnesium-dimer-mystery.amp
phys.org
Scientists solve half-century-old magnesium dimer mystery
Magnesium dimer (Mg2) is a fragile molecule consisting of two weakly interacting atoms held together by the laws of quantum mechanics. It has recently emerged as a potential probe for understanding fundamental ...
‘Molecular movie’ shows how electrons rearrange to kick-off a chemical reaction – Physics World
https://physicsworld.com/a/molecular-movie-shows-how-electrons-rearrange-to-kick-off-a-chemical-reaction/
https://physicsworld.com/a/molecular-movie-shows-how-electrons-rearrange-to-kick-off-a-chemical-reaction/
Physics World
‘Molecular movie’ shows how electrons rearrange to kick-off a chemical reaction
X-ray technique could shed light on photosynthesis and vitamin D production
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0401 - Ab Initio Hartree-Fock Theory Basis Sets and Wave Functions
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0402 - Post-Hartree-Fock Theory Electron Correlation
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0403 - Post Hartree-Fock Theory Perturbation and Coupled-Cluster Theory
Synthesis of proteins by automated flow chemistry | Science
https://science.sciencemag.org/content/368/6494/980
https://science.sciencemag.org/content/368/6494/980
Science
Synthesis of proteins by automated flow chemistry
Solid-phase peptide synthesis of homogeneous peptides longer than about 50 amino acids has been a long-standing challenge because of inefficient coupling and side reactions. Hartrampf et al. used an automated chemistry platform to optimize fast-flow peptide…