News

News - May 12, 2025

Save the Date!

ORCA 6.1 releases on 17 June 2025!

Conference - May 27, 2025

ICCS 2025

Join FACCTs at the ICCS 2025 - Booth 9

News - May 15, 2025

The OMol25 Dataset

The Open Molecules 2025 Dataset is released.

News - December 13, 2024

[Fe]-hydrogenase catalysis visualized using para-hydrogen-enhanced nuclear magnetic resonance spectroscopy

Spectroscopic method and quantum mechanics provide more precise insights into hydrogen conversion.

Award - November 21, 2024

Highly Cited Researchers

Frank Neese (MPI für Kohlenforschung) and Stefan Grimme (University of Bonn) were identified as "Highly Cited Researchers" in 2024 by the Web of Science Group.

Software Release - November 7, 2024

ORCA 6.0.1

The latest bugfix release ORCA 6.0.1 is available!

Award - September 30, 2024

van der Waals Prize 2025 to Stefan Grimme

Prof. Stefan Grimme was awarded the van der Waals prize 2025 for senior scientists.

Conference - September 16, 2024

FACCTs at QM in Pharma 2024!

Christoph Riplinger will give a talk about "High-accuracy QM in life sciences: From drug properties to binding modes" at the QM in Pharma meeting.

Conference - September 9, 2024

Meet FACCTs at the GCC2024!

Meet us at the 18th German Conference on Cheminformatics (GCC2024) in Bad Soden am Taunus!

Conference - August 22, 2024

Meet FACCTs at the STC2024!

Meet us at the 60th Symposium on Theoretical Chemistry (STC2024) in Braunschweig!

Conference - July 30, 2024

Meet FACCTs at the VOA8!

Meet us at the 8th International Conference on Vibrational Optical Activity (VOA8). We hope to see many of you in Bochum!

Software Release - July 25, 2024

ORCA 6 Released!

The new version 6.0.0 of our quantum chemistry program package ORCA is now available!

Software Release - June 27, 2024

ORCA 6 – Save the Date

ORCA 6 is coming! Don't miss the release event on July 25th and 26th, 2024!

Conference - June 14, 2024

Meet FACCTs at the EuChemS 2024!

Meet us at the 9th EuChemS Chemistry Congress (ECC9), 1st Floor, Booth A03. We hope to see many of you in Dublin!

News - April 16, 2024

ACS Award to Frank Neese

Frank Neese, our co-founder and Director at the MPI für Kohlenforschung received an ACS Award in Inorganic Chemistry!

Jobs - March 11, 2024

Open Position as Front-end Web Developer (full or part time)

FACCTs is looking for a talented Front-end Web Developer (full or part time) to work on our frontend web application that allows chemists to run...

Conference - February 15, 2024

Meet FACCTs at the Analytica 2024!

The Analytica is the world’s leading trade fair for laboratory technology, analysis, and biotechnology. Save the date to meet our team in Munich and discover...

Update - July 18, 2023

Prof. Benjamin List is a new scientific advisor of FACCTs

We are proud to announce Prof. Benjamin List, Nobel Prize winner of 2021 and one of the world’s leading experts on catalysis, as a new...

Publication - April 6, 2023

Measuring electron correlation

In a recent perspective article in the Journal of Chemical Theory and Computation, Prof. Frank Neese and a team from the quantum computing company Riverlane...

Update - March 7, 2023

ORCA 5.0.4 released!

ORCA 6 is not out of the oven yet, but meanwhile we released a new bugfix version ORCA 5.0.4. Always stay up to date with...

Publication - March 8, 2018

Thermodynamics of metabolic reactions from quantum chemistry

Thermodynamics is fundamental for understanding design principles of natural metabolic processes and for engineering new efficient metabolic pathways. Accurate standard Gibbs reaction energies for biochemical...

Publication - February 28, 2018

Osmium complex as new anticancer lead

Organic small molecules serve as successful agents in numerous contexts in humans, plants and animals. Through the inhibition of reaction pathways that otherwise drive pathogenesis,...

Publication - February 27, 2018

Conformers of newly discovered alkaloids determined through simulation

In a joint effort, researchers from the University of Würzburg, the University of Kinshasa, the Swiss Tropical and Public Health Institute and the University of...

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