Newsletters

Through the newsletters, the SCM team will keep you posted on new and upcoming functionality, interesting applications, upcoming events and other relevant news.

October 2022 Newsletter

Fall AMS2022 webinar series
- October 26 – Arno Förster: Scalable self-consistent GW+BSE methods
- October 28 – Mauro Stener: Fast and accurate CD & excitation spectra
- November 22 – Harry Ramanantoanina: Ligand Field DFT (LFDFT)
New 2-3 minute video tip of the week (see playlist on our YouTube channel!)
Welcome to new team members Wei-Lin Chen, Paul Spiering, and Arno Förster!
Past events: ICTAC, WATOC, and ACS, upcoming: AiChE and MRS
ReaxFF Parametrization challenge won by Loïc Dumortier
Research Highlights

stress-bio-polymers

April 2022 Newsletter

New AMS &Science 2022 webinar series
- April 26 – Adri van Duin: ReaxFF concepts, applications, and future directions
- May 3 – Tomáš Trnka: Molecular Dynamics basics and considerations (FAQ)
- May 5 – Matti Hellstrom: Parametrize ReaxFF and DFTB with ParAMS
- May 19 – Nestor Aguirre: Automatic reaction pathways with AMS-EON
- May 24 – Hannes Jónsson: Long timescale dynamics and PES exploration
- May 26 – Chiara Cappelli & Franco Egidi: Polarizable embedding for spectroscopy
New 2-3 minute video tip of the week (subscribe to our YouTube channel!)
Research Highlights

Healable composites

December 2021 Newsletter

November 2021 Newsletter

Advanced ReaxFF workshop, 8+9 December
Accelerated material and process development: Dutch TV item, Eurostars collaboration to automatically predict side reactions, presentation and an innovation pitch at TechConnect
New tutorials
- Polymers mechanical properties: glass transition temperatures and coefficients of thermal expansion with ReaxFF
- Relativistic effects for NMR shifts
- Unrestricted fragments for ETS-NOCV analysis
- Closing the band gap of a 2D semiconductor with an electric field
- Polarizable force fields: DIM/QM and QM/FQ
- Electron transfer with eReaxFF
Highlights

emission gold nanoparticles

September 2021 Newsletter

Job opportunities: all-round scientific software developer (electronic / atomistic modeling), machine learning specialist, and COSMO-RS / thermodynamics expert.
Highlights

electrontatic potential fluorenol derivative

July 2021 Newsletter

Job opening: customer support officer
Welcome to Franco Egidi, Michael Gustavo, and Gabriel Rath joining the SCM team
Highlights

biomass conversion efficient solvent screening with COSMO-RS

February 2021 Newsletter

Workshops: hands-on + HPC, two half-day workshop. Are you interested in a workshop?
Research Highlights
Congratulations to Adri van Duin (distinguished professorship) and Nick Mosey (2021 Tom Ziegler award)

C1S NEXAFS

December 2020 Newsletter

Job opening: method development 2D opto-electronics
Welcome to DevOps engineer Bas Rustenburg
More demonstrations, tips & tricks, and Q&A by the SCM team:
- XAS with ADF (Erik)
- FT-IR spectra through MD (Rosa)
- Run 2D periodic DFT more efficiently (Pier)
- Python: workflows&high-throughput (Mirko)
- More efficient PES&TS searches (Robert)
- Hardware Q&A – summary (Hans & Alexei)
- Machine Learning Potentials (Matti)
- AMS2020: ML, multilayer, G0W0 (Fedor)
- GUI for AMS2020 (Olivier)
Research Highlights

reaxff fitting cma-es

July 2020 Newsletter

Next SCM expert demo: ReaxFF parametrization
Job opening: computer scientist
Online conference: multi-scale reactor modeling
Research highlights:

June 2020 Newsletter

New series of demos, tips & tricks by SCM with live Q&A
New ITN on 2D opto-electronics
Research highlights:

Plasmons Au & Ag nanoparticles

April 2020 Newsletter

COVID-19: working from home
Hands-on online workshop videos (molecules, periodic)
Suggest a webinar or demo
Research highlights:
Celebrating SCM’s 25th anniversary

February 2020 Newsletter

Hands-on online workshop: 20 February.
Research highlights: Rationalize chemical reactions, Enhanced electrocatalytic water splitting, Lead halide perovskites: NMR
Collaboration to develop multi-scale OLED modeling platform
Welcome to Nestor Aguirre (multi-scale methods for chemical reactor modeling).
SCM now also offers dedicated scientific support and scientific consulting.

MoS2 desulfurization catalyst LDOS

October 2019 Newsletter

Research highlights

Conferences

Discuss your research with us at these conferences:

Annual AIChE meeting (Nick)
IDTechEx (Fedor)
MRS (Thomas & Matti)

New functionality

A new release is underway! (AMS2019.3 release)
Meanwhile, check out the new basic video tutorials.

Webinar Atomistic Modeling Materials

July 2019 Newsletter

Research highlights

Screening polymers for Li ion batteries
Biomimetic anolytes for redox flow batteries
Antibiotics delivery by gold nanoparticles

Advanced tutorials

Events

Workshops with our new resellers in Korea & Taiwan; workshop in Singapore
Webinars: Ligand-field DFT; Real-life applications chemistry & materials modeling (check our Youtube channel)

Multi-scale reactor modeling

February 2019 Newsletter

3 New EU Projects

ReaxPro: with industry and top institutes, SCM coordinates the development of a multi-scale reactive materials modeling platform
MaLeR: matti Hellström will improve ReaxFF with machine learning potentials
AutoCheMo: 4 PhD students will automate and improve ReaxFF parametrization.

Advanced tutorials:

pEDA-NOCV to analyze molecule-surface interactions
non-linear optical properties on nanoparticles: Plasmon-Enhanced Two-Photon Absorption
Accelerating bond breaking with Collective Variable-driven HyperDynamics

crystal orbitals in lead perovskites

December 2018 Newsletter

Tutorial: ReaxFF parametrization (+ GUI support)
Workshops: ReaxFF parametrization & acceleration
Tutorial: COOP analysis on perovskites
Highlight: Boron Nitride Nucleation through Chemical Vapor Deposition
Video: demonstrating new COSMO-RS features
Feedback request: Cloud computing

Tuning_RSH_with_Solvent

September 2018 Newsletter

Highlight: Solvation-Mediated Tuning of the Range-Separated Hybrid Functional
Highlight: Prediction of cellulose solubilities in ionic liquids (COSMO-RS)
Highlight: Facile Arylic C–X Bond Activation Explained
Introducing 5-minute tool tips: importing structures (SMILES, cif)

cosmo-rs new sigma estimates

May 2018 Newsletter

ReaxFF new feature: Analyze surface reactions
COSMO-RS new features: quick sigma profiles and UNIFAC
Highlight: Chiral gold nanoparticles
Highlight: SO-HALA trends (relativistic NMR)

Stress-strain polymers reaxff

April 2018 Newsletter

ReaxFF Tutorial: Stress/strain in epoxy polymers
ADF Tutorial: NMR splittings due to spin-spin couplings
Highlight: charge separation in organic photovoltaics

February 2018 Newsletter

Tutorial: Generate structures for screening
Tutorial: Visualize local atomic properties
Improved COSMO-RS for ionic liquids
PhD position: optimizing QDs
Events

Optimizing TADF emission

January 2018 Newsletter

Tutorial: Discharge voltages in LiS batteries
Tutorial: Tuning range-separated hybrids for organic electronics
Highlight: Charge transport through single molecule conductors
Upcoming events: Korea workshop, Japan nano tech, USA conferences

December 2017 Newsletter

Tips & tricks for band gaps
Sticking coefficients with ReaxFF (request more info)
ReaxFF developer Tomáš & COSMO-RS developer Nick join SCM
Holiday closure