ORCA User Meeting - Day 3 Lecture 1 - NMR

ORCA User Meeting - Day 3 Lecture 2 - Modeling solids in ORCA

ORCA User Meeting - Day 3 Lecture 3 - The new SHARK module in ORCA

ORCA User Meeting - Day 3 Lecture 4 - Revision of the COSX module

ORCA User Meeting - Day 3 Lecture 5 - Working with difficult transition metals

That's it, now you have all the lectures of the 5th ORCA user meeting 2020.
Enjoy

Dear Colleagues,



The Excalate4Cov project is proud to present the MEDIATE initiative (MolEcular DockIng AT homE).



Through this initiative, the computational chemists and AI experts are invited to support the global fight against SARS-COV-2 by contributing with their simulations and their predictions. By collecting and assembling the submitted results, the MEDIATE initiative aims to create the first crowdsourced library of potential SARS-COV-2 inhibitors targeting the most relevant viral proteins and combining as many different computational approaches as possible. The so identified most promising molecules will be then experimentally tested and validated



To support this collaborative project, the MEDIATE initiative is sharing with the scientific community selected chemical libraries, including DeNovo synthesizable chemical spaces, commercially available compounds, natural products, oligo-peptides and safe in man drugs. In addition, researchers could freely access to ready-to-virtual-screen 3D protein structures and microseconds molecular dynamics simulations for all the SARS-COV-2 biological targets with the allosteric and orthosteric binding sites mapped. Finally, the EXSCALATE4COV project offers 10,000,000 hours of calculations on the CINECA supercomputer infrastructure to support these collaborative contributions. All participating groups are invited to contribute with their results to a dedicated issue of the International Journal of Molecular Sciences (IF =4.556) https://www.mdpi.com/journal/ijms/special_issues/Exscalate4CoV





More details on the MEDIATE initiative as well as the procedures to contribute can be found at https://mediate.exscalate4cov.eu



On behalf of the E4C consortium

Best regards

Giulio Vistoli

Some books about plane waves. Enjoy

Wave propagation in layered anisotropic media - A.H. Nayfeh

Waves in Layered Media
2nd Edition - L Brekhovskikh

The Local Organizing Committee and the International Advisory Board are pleased to invite you to attend the 2nd International Conference on Noncovalent Interactions 2021 (ICNI) to be held in Strasbourg, France July 19th-23rd, 2021.

Abstract submission is open !

Official website for information and registration at http://icni2021.unistra.fr
After the 1rst edition of this conference held in 2019 in Lisbon, Portugal, this second edition intends to further outline the importance of this prolific interdisciplinary domain of research.
It is well known that intra- and intermolecular noncovalent interactions are in general weak and exhibit much lower energy and directionality than covalent bonds. Nevertheless, in many cases these interactions can synergistically play a dominant role in synthesis, catalysis and in the design of innovative materials. This conference will therefore cover the study and applications of all the specific types of non-covalent interactions, i.e. hydrogen, aerogen, halogen, chalcogen, pnicogen, tetrel and icosagen bonds, as well as agostic, anagostic, cation-, anion-, n-*, - stacking, metal-metal, dispersion-driven and hydrophobic interactions, etc.
The conference aims to highlight the role of noncovalent Interactions in synthesis, catalysis, crystal engineering, molecular recognition, medicinal chemistry, biology, materials science, electrochemical immobilization, etc... including also theoretical aspects. All approaches will be considered, from fundamental to applied ones, including discussion of new types of noncovalent interactions (aerogen, halogen, chalcogen, pnicogen, tetrel and icosagen bonds) and multidisciplinary studies.

The conference will entail :

the honorary lecture by Nobel Prize laureate Prof. Jean-Marie Lehn,
2 crosscutting plenary lectures (Prof. Vivian Yam and Prof. Stefan Grimme),
18 regular and award plenary lectures (see web site)
13 keynote lectures (see web site)
33 invited communications,
36 regular communications,
36 poster flash presentations,
2 distinct poster sessions.

The 2020 and 2021 van der Waals prizes will be handed during a dedicated ceremony.
(see http://icni2021.unistra.fr/ for more information and press release)
You are cordially invited to present your best and recent scientific work orally, by poster
with a flash oral presentation or by poster only.
The abstract submission subplatform at https://icni2021.sciencesconf.org/ is now open and can also be accessed via a dedicated link at http://icni2021.unistra.fr/ . This subplatform for abstract submission requires you to create an account in order to access the file upload section; a template file and instructions are provided.
The final selection of presentations will take into account the scientific programme.
The local committee will promote a number of "oral communications" to "invited communications"upon selection. Invited communications will have longer time slots.
To encourage the exchange of ideas, all generations of researchers are welcome.
The Conference venue is located in a privileged location concerning travel requirements. Strasbourg is easily reachable from any places of the world, the International airport and the main train station are located nearby or inside the town itself and are well served by public transportation. The Conference location is at the Esplanade campus of the University of Strasbourg close to the city centre and is easily reachable by public transport. Diverse accommodation options are available close to the venue, including low-cost University residences.
Attention will also be paid to the social programme, providing opportunities for exchange, visits to cultural places, excursions to sites of unique beauty, and for tasting the typical Alsatian cuisine and feeling the inspiration of our wines!
We will be most pleased to welcome you in Strasbourg and do hope you will have a pleasant time throughout the Conference, both from a scientific and social point of view.
Registrations will open in November 2020 and will be announced in a second communication.
Note that a 10% discount to IUPAC members will be applied upon production of a valid membership certificate.
Note that owing to changing COVID19 regulations, we may have to limit the number of participants in order to meet the recommendations regarding physical distancing.
So please plan your participation well in advance , don't wait until the last minute to register.

Stay Healthy and Safe.
ICNI2021 is endorsed by the Societe Chimique de France (SCF), The European Chemical Society (EUCHEMS) and the International Union of Pure and Applied Chemistry (IUPAC).

The Psi4 conference is coming

New Horizons in Scientific Software: from Legacy Codes to Modular Environments

It is our great pleasure to invite you to participate in the web conference taking place
> from Nov 23 to Nov 26, 2020. This is the first conference in a series dedicated to the
development and application of modular computational platform for the general science
and technology community. As the old-fashioned approach to developing and
maintaining computational programs becomes obsolete, an emerging concept of
software modularity offers an elegant and timely solution of the looming problems
by providing an open development ecosystem where new computational approaches
can be rapidly created from modules uploaded at the web repository by the interested
users and developers.

We have more than 20 world renowned speakers such as Prof. Mark Gordon (ISU),
T. Daniel Crawford (Virginia Tech.), Massimo Olivucci (University of Siena),
Garnet Chan (Caltech) and others, who are actively developing the most popular
quantum mechanical softwares, such as GAMESS, Psi4, pySCF, Molcas, Columbus,
Newton-X, DCDFTBMD, Gellan, Libint, etc.

A free registration is now open as a first-come-first-serve basis with the limit of 500 participants https://us02web.zoom.us/webinar/register/WN_B9-QFW89S-OZr0e-EzpfQw?timezone_id=UTC

With the best regards,

Cheol Ho Choi
Department of Chemistry, Kyungpook National University, South Korea

Theoretical study predicts iron-carbon quadruple bond | Research | Chemistry World
https://www.chemistryworld.com/news/theoretical-study-predicts-iron-carbon-quadruple-bond/4012800.article

Periodic table: Scientists propose new way of ordering the elements
https://sciencex.com/news/2020-11-periodic-table-scientists-elements.amp

‘It will change everything’: DeepMind’s AI makes gigantic leap in solving protein structures
https://www.nature.com/articles/d41586-020-03348-4?utm_source=Nature+Briefing&utm_campaign=9312944101-briefing-dy-20201130&utm_medium=email&utm_term=0_c9dfd39373-9312944101-43871549

RSC approves policy allowing researchers to change names on papers | News | Chemistry World
https://www.chemistryworld.com/news/rsc-approves-policy-allowing-researchers-to-change-names-on-papers/4012830.article#/