Loading...

Follow Software for Chemistry & Materials Blog on Feedspot

Continue with Google
Continue with Facebook
or

Valid

In two Nature Energy papers, ADF was used to help understand the experiments in an effort to make better Li-ion (non-flammable electrolytes, see paper) and redox flow batteries.

The redox flow battery paper focused on getting a water-soluble, high reversible capacity electrolyte. Phenazine-based compound proved very promising and DFT calculations helped predict their solvation energies, redox behavior and NMR signatures.

Electrostatic potential of phenazine-based compounds (top) and calculated NMR shifts in deprotonated DHPS (bottom) Newsletter: tips & tricks, highlights, events

Would you like to keep up to date with the latest developments in the Amsterdam Modeling Suite and the SCM team, learn more about new applications and functionality? Subscribe to our newsletter!

  • Email

The post Biomimetic anolyte for aqueous redox flow batteries appeared first on Software for Chemistry & Materials.

Read Full Article
  • Show original
  • .
  • Share
  • .
  • Favorite
  • .
  • Email
  • .
  • Add Tags 
Their delivery power awakens

In a recent combined experimental and computational study, it was shown that ReaxFF can realistically describe functonalized gold nanoparticles to understand and predict antibiotic release. This proves great promise for simulations to aid the further development of controlled nanoparticle delivery of in situ drug release.

Modeling the behavior of functionalized gold nanopartices with conjugated chitosan–gentamicin molecules in water solution to investigate the structural and dynamic effects of matrix embedding on the antibacterial activity of the antibiotic and the mechanism of drug release. System size: approximately 200000 atoms (water molecules: 40000). In the picture: citrate (brown-red molecules), chitosan (light blue molecules) and gentamicin (green molecules). Newsletter: tips & tricks, highlights, events

Would you like to keep up to date with the latest developments in the Amsterdam Modeling Suite and the SCM team, learn more about new applications and functionality? Subscribe to our newsletter!

  • Email

The post ReaxFF strikes back: the return of the gold nanoparticles appeared first on Software for Chemistry & Materials.

Read Full Article
  • Show original
  • .
  • Share
  • .
  • Favorite
  • .
  • Email
  • .
  • Add Tags 

ReaxPro, the recent H2020 EU project led by SCM, aims to bring together atomistic, mesoscale, and macroscale simulation tools into a platform for multiscale modeling of reactive materials and processes.

We are proud to announce our selection as a 2019 TechConnect Innovation Awardee (top 15%).  Our technology will be featured at the 2019 TechConnect World Conference June 17-19, in Boston, MA, US.

Come talk to Fedor at booth 4T about all things chemistry & materials modeling. Also check out the ReaxPro innovation pitch in the Advanced Materials Innovation Spotlights session from 3.15-4.10 pm on Tuesday 18 June, room 303.

On Wednesday at 11.20am, room 304, Fedor will present ongoing efforts to include machine learning in the Amsterdam Modeling Suite on behalf of Matti Hellström, working on accurate and transferable reactive neural network potentials (MaLeR EU Project).

We hope to see you in Boston!

The post SCM at TechConnect Boston appeared first on Software for Chemistry & Materials.

Read Full Article
  • Show original
  • .
  • Share
  • .
  • Favorite
  • .
  • Email
  • .
  • Add Tags 

Binding of argon (Ar) at room temperature is assumed to be the privilege of the most electrophilic cations, e.g. [B5O7]+. An international group of researchers from the United States, Germany and South Africa has challenged this intuitive concept by generating the anion [B12(CN)11]– (icosahedral shape with one cleaved vertex) which spontaneously binds to Ar in the gas phase at room temperature. Argon binds to the free boron atom of [B12(CN)11]– which possesses a strongly positive partial charge, although the overall molecular ion charge is negative. Surprisingly, the enthalpy of Ar binding to anionic [B12(CN)11]– was calculated to be very similar to its enthalpy of binding to the oppositely charged [B5O7]+, although this cation exhibits a free boron binding site with significantly higher positive charge than [B12(CN)11]–. In order to understand this phenomenon, the authors chose SCM ADF to perform an Energy Decomposition Analysis (EDA) on both argon compounds. The results revealed a much stronger contribution of electrostatic and dispersion interactions to the attachment energy of Ar to [B12(CN)11]– in comparison to [B5O7]+. Based on this analysis, the authors could conclude that attractive interactions of the bound noble gas atom with the surrounding CN substituents compensates the weaker electrophilicity of the boron binding site in anionic [B12(CN)11]–. Therefore, EDA performed using the ADF software package played a crucial role for understanding the nature of noble gas fixation using these newly discovered electrophilic anions.

Paper

M. Mayer, V. van Lesse, M. Rohdenburg, G.-L. Hou, Z. Yang, R. M. Exner, E. Aprà, V. A. Azov, S. Grabowsky, S. S. Xantheas, K. R. Asmis, X.-B. Wang, C. Jenne, J. Warneke: Rational design of an argon-binding superelectrophilic anion. Proc. Natl. Acad. Sci. U.S.A 2019, 116, 8167–8172.

Newsletter: tips & tricks, highlights, events

Would you like to keep up to date with the latest developments in the Amsterdam Modeling Suite and the SCM team, learn more about new applications and functionality? Subscribe to our newsletter!

  • Email

The post Rational design of an argon-binding superelectrophilic anion appeared first on Software for Chemistry & Materials.

Read Full Article
  • Show original
  • .
  • Share
  • .
  • Favorite
  • .
  • Email
  • .
  • Add Tags 

Going to the E-MRS? Developing polymers, batteries, OLEDs, OPVs, semiconductors, 2D electronics, catalysts?

Have a chat with our support scientist Dr. Thomas Soini who will gladly demonstrate the Amsterdam Modeling Suite and discuss how our computational chemistry software can make your life easier!

Grab a stroopwafel and learn what materials modeling can do for you at booth 4: see you in Nice!

The post Discuss your research at the E-MRS! appeared first on Software for Chemistry & Materials.

Read Full Article
  • Show original
  • .
  • Share
  • .
  • Favorite
  • .
  • Email
  • .
  • Add Tags 

Together with our new reseller in Korea, T&J Tech, we’ll organize a hands-on workshop in Seoul on 29 May.

You will learn hands on how to use the Amsterdam Modeling Suite with its powerful GUI, the AMS driver, and the computational chemistry engines. Register with T&J Tech for details on how to join the workshop and get started with AMS2019!

During the day, we will discuss multiple applications of the Amsterdam Modeling Suite. The morning session focuses on getting started with the graphical user interface and using electronic structure methods: molecular and periodic DFT with ADF & BAND, quick calculations with MOPAC & DFTB. In the afternoon we will cover advanced MD applications, including ReaxFF and the new force field training module.

We aim to create a program that suits your needs, so please let us know what you would like to learn!

Preliminary schedule
9 – 9.30am Introduction to AMS and its modules
9:30  – 10.30am getting started with the GUI: building & importing molecules and periodic systems, visualizing orbitals, band structures & related properties
10.30 – 10.45am Coffee break
10.45 – noon Scanning PES, finding TS, UV/VIS & other spectra, quick property predictions with COSMO-RS
noon – 1pm Lunch break
1- 2.30pm ReaxFF: setting up simple calculations & visualizing results
 2.30 – 2.45pm  Coffee break
 3 – 5pm  ReaxFF: acceleration methods, introduction to building training sets & parameterization

So are you a chemist, material scientist, and/or chemical engineer? We hope to meet you in Seoul!

Read more about our workshops on https://www.scm.com/about-us/news-agenda/adf-hands-on-workshops/

The post 29 May 2019: 1-day AMS workshop in Seoul appeared first on Software for Chemistry & Materials.

Read Full Article
  • Show original
  • .
  • Share
  • .
  • Favorite
  • .
  • Email
  • .
  • Add Tags 

We are proud to announce the new major release of the Amsterdam Modeling Suite, AMS2019, containing many new powerful capabilities through the AMS driver.
Set up advanced PES explorations such as accelerated MD, molecule gun, heat transport, and GCMC with any of the AMS engines, including a new fast MOPAC library and the new GFN1-xTB method.

AMS2019 features nice new polymer functionality: including a polymer builder and thermodynamic predictions with COSMO-RS.

The new ADFtrain and rxffutil tools will make your life easier for ReaxFF parameterization.

Check out the AMS2019 Release Notes

The post AMS2019 released: ReaxFF fitting, polymers, AMS with GFN1-xTB & MOPAC appeared first on Software for Chemistry & Materials.

Read Full Article
  • Show original
  • .
  • Share
  • .
  • Favorite
  • .
  • Email
  • .
  • Add Tags 

It is almost time for the IDTechEx show in Berlin! On the 10th and 11th of April, you can find Thomas Soini and Fedor Goumans at stand F14. They are looking forward to meeting you and discussing any research challenges you may have. Learn all about our upcoming 2019 release, with many promising new functionalities.

Lately, we spent a lot of time on the improvement of the software for Organic Electronics and Batteries and Photovoltaics, but our software is also compatible for many other research fields (see picture below). Fedor and Thomas may be able to help you take the next step in your research.

So, come and meet Fedor and Thomas at the IDTechEx show and discover all the opportunities that SCM can offer you.

The post What to expect at the IDTechEx show? appeared first on Software for Chemistry & Materials.

Read Full Article
  • Show original
  • .
  • Share
  • .
  • Favorite
  • .
  • Email
  • .
  • Add Tags 

SCM is a growing and profitable scientific software company in Amsterdam, developing and marketing software in computational (quantum) chemistry and materials science for over 20 years. For further expansion of our activities we now create a job opening with prospect of permanent employment in our core development team for an all-round computer scientist / research software engineer.

Ideal candidates must possess advanced experience in several of the following areas: Python, workflows, databases, high-performance computing (parallel, GPU), high-throughput, advanced scripting, cloud computing, data science and other technical aspects of modern computational atomistic research.

The successful candidate will among others be involved in the ReaxPro project, a 4-year and 4.1 million EUR H2020 initiative coordinated by SCM that brings together atomistic, mesoscale and macroscale simulation tools into a platform for multiscale modeling of reactive materials and processes.

Job requirements
  • Excellent software development skills – experience in writing modular, reusable, efficient quality code in various programming languages (including Python) is crucially important.
  • Experience with workflows and database development.
  • Experience with one or more of: high-performance computing, parallel programming, porting code to other platforms (Windows, Mac, Linux).
  • All-round technical skills (UNIX, debugging, system administration, automated testing, etc.).
  • MSc or PhD degree in relevant field (e.g. computer science, computational chemistry or materials science), and/or several years of relevant software development and/or IT experience.
Desirable additional knowledge and experience:
  • Experience with programming in a team, in a large-scale software packages (>100,000 lines of code).
  • Working knowledge of Fortran(90,2003), GUI development.
  • Team player, with good two-way communication skills, self-motivated and independent worker.
  • Familiarity and affinity with physics and chemistry, in particular atomistic modeling.
What we offer
  • This position will initially be for one year but is intended to be extended and become permanent in case of mutual satisfaction.
  • The position is available immediately but there is flexibility concerning the starting date.
  • Attractive, competitive salary, bonus, as well as relocation costs and secondary benefits (including pension fund), above the level of such a position at a Dutch university.
  • 34 holidays/year on top of national holidays.
  • Tax benefits (30% of salary tax-free) are usually applicable in The Netherlands (depending on circumstances) for a successful candidate from abroad.
  • This is a full-time (preferred) or part-time (at least 0.7 FTE) position based in Amsterdam, The Netherlands.
About SCM

Software for Chemistry & Materials B.V., SCM, is a (now independent) spin-off company of the Vrije Universiteit Amsterdam, employing approximately 20 people. SCM develops, maintains, and markets the Amsterdam Modeling Suite, used by computational (quantum) chemists, physicists and materials scientists in academia and industry around the world. It includes the Amsterdam Density Functional (ADF) molecular DFT program, the periodic structure program BAND, the reactive molecular dynamics program ReaxFF, approximate DFT (DFTB) software, the COSMO-RS module for thermodynamics of mixed liquids, the AMS driver and their respective graphical interfaces and Python scripting environments.

The working atmosphere at SCM is that of an informal small team of PhDs and PhD students doing intellectually challenging work. SCM has its offices at the VU University and closely interacts with its well-known Theoretical Chemistry (TC) group consisting of about 30 people, including a very international mix of PhD students, postdocs, and guests. SCM cooperates with a large and growing number of academic method developers around the world and has increased its scope to non-DFT methods. SCM is a science-focused company that has been around for over two decades. It is financially solid, free of debt, growing, and profitable. SCM is located in Amsterdam, the very lively, enjoyable and internationally oriented (with 178 different nationalities) capital of The Netherlands. Thanks to its high quality of living and dynamism, Amsterdam has been elected as “best city for Millennials to live”, 4th most dynamic European city and best European tech city to work in, and it consistently ranks high in Mercer’s annual Quality of Living surveys (11th best one in the world, in 2019).

About ReaxPro

‘ReaxPro: Software Platform for Multiscale Modelling of Reactive Materials and Processes’ is a Horizon 2020 LEIT project in the call DT-NMBP-09-2018 – Accelerating the uptake of materials modelling software (IA), under grant agreement 814416.

It brings together world-class academic and industrial partners with the goal of delivering a mature software tool for understanding and designing cost-efficient, environmentally friendly and sustainable processes. A primary application is the optimization of catalytic reactors by the industrial partners in this EU project.

More information about the project can be found at https://www.scm.com/about-us/eu-projects/reaxpro-multiscalereactormodeling/.

Eligibility

SCM is an equal opportunity employer. Applicants can have (almost) any current residence and nationality – unless export restrictions apply for our software.

Further information, applying

Detailed information on SCM and its software can be found at https://www.scm.com/.

Those interested in this position are encouraged to contact us at jobs at scm dot com, tel: +31-20-5987626, for further information.

Job applications can be sent by email to the same address until April 14th, 2019, but preferably sooner.

Applications should contain a CV, a cover letter explaining the motivation for applying and, if applicable, a list of publications or software projects worked on (with own contribution specified).

References and source code may be requested at a later stage. The accompanying email should briefly stress already a few key reasons why you might be the most suitable person for the position.

The post Job opening: Research Software Engineer for Materials Modeling appeared first on Software for Chemistry & Materials.

Read Full Article
  • Show original
  • .
  • Share
  • .
  • Favorite
  • .
  • Email
  • .
  • Add Tags 

Going to the ACS? Come visit Fedor at the SCM booth #325 to discuss your research challenges and learn all about our upcoming 2019 release, which many nice new functionalities.

See how you can model polymer properties, build your own ReaxFF training sets, or do chemical vapor deposition with the new GFN-xTB method!

And be the first to pick up a real copy of our brand new brochure – see you at ACS Orlando!

The post ACS Florida: AMS2019 sneak preview appeared first on Software for Chemistry & Materials.

Read Full Article

Read for later

Articles marked as Favorite are saved for later viewing.
close
  • Show original
  • .
  • Share
  • .
  • Favorite
  • .
  • Email
  • .
  • Add Tags 

Separate tags by commas
To access this feature, please upgrade your account.
Start your free month
Free Preview