The 7th Quantum (Bio-) Inorganic Chemistry Conference will take place at the Humboldt University of Berlin, Germany from August 26‐29, 2025. QBIC VII will focus on computational inorganic and bioinorganic chemistry, covering theoretical methods, novel applications, and combined computational/experimental approaches. We hope for many exciting contributions in the form of talks and posters from you. We are looking forward to an exciting event with you. The organizing committee:
- Michael Römelt
- Martin Kaupp
- Dimitrios Pantazis
- Maren Podewitz
- Matthias Stein
News
| August 2025 | Conference dinner.
The conference dinner will take place tonight in the Restaurant "Der Köpenicker" in
Berlin-Köpenick right next to the river (Gartenstr. 46-48). Follow
this link to reach
the website of the venue. You can take the tram from
the conference venue to the station "Schlossplatz Köpenick" and walk down
the street "Kietz".
|
| August 2025 | The conference is about to begin. Our local team is already hard at work preparing everything for your arrival. The registration desk will open at 10:30, and we look forward to welcoming you here in Adlershof. |
| August 2025 | Schedule Finalized.
Finally, all lectures are scheduled. While the online version of the schedule is available
here
the full Book of abstracts can be downloaded here:
|
| July 2025 | Deadline extension. The deadline for the submission of abstracts for a contributed talk has been extended by one week to the 8th of July. If you wish to present your work in the form of a talk, submit your abstract via email to qbic.2025@hu-berlin.de using this Abstract Template (.rtf). |
| June 2025 | QBIC is sponsored by Turbomole and FACCTs.
Turbomole and ORCA are two of the most widely used quantum chemistry program packages in
bioinorganic chemistry and beyond. We are glad to announce that the two companies behind
these packages, TURBOMOLE and FACCTs, have agreed to sponsor QBIC VII.
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| June 2025 | Abstract submission deadline approaching. The deadline for abstract submission for oral presentations is approaching quickly. If you wish to present your work as an oral contribution, please note that the submission deadline is July 1st. The deadline for poster presentation abstracts is July 15th. Please note that you need to register here before submitting your abstract. |
| May 2025 | Poster Prize Sponsored by Inorganic Chemistry.
We are pleased to announce that the two poster prizes of QBIC VII will be sponsored by ACS journal
Inorganic Chemistry. Each awardee will receive a certificate and a monetary prize of $150.
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| Apr. 2025 | Abstract Submission. If you wish to contribute to QBIC VII through a contributed talk or a poster, you are requested to write an abstract and submit it to us. Please use this Abstract Template (.rtf) to compose your abstract. Once your abstract is finished, send it via email to qbic.2025@hu-berlin.de with the subject "abstract". Important: Your name must be underlined in the abstract author list (see also template). If you do not wish to be considered for a contributed talk, please add " (poster)" to the subject line of your email. Submission Deadline for contributed talks is the 1st of July while poster abstracts can be submitted until the 14th of July. |
| Mar. 2025 | Finally, the registration for QBIC VII has started. The prize for regular participants is 220 € while students only have to pay 150 €. Attendance of the conference dinner is optional and can be booked for an additional 65 €. Follow this link to the registration platform. Note, the registration as well as the payments of conference fees will be handled by an external financial service provider named converia. Abstract submission for talks and posters will open soon. |
| Feb. 2025 | The venue for the cenference dinner has been selected. It will take place at a beautiful location in Berlin-Köpenick right next to the river. Follow this link to reach the website of the venue. |
| Dec. 2024 | The two QBIC society award winners have been announced and
confirmed their participation at QBIC VII. Congratulations to
Anastassia Alexandrova (UCLA) and Mariusz Radoń
(Jagiellonian University)! This is well deserved and we are
very much looking forward to having you here in Berlin.
|
Keynote Speakers
Leticia González
Universität Wien
Heather Kulik
Massachusetts Institute of Technology, Cambridge
Wonwoo Nam
EWHA Womans University, Seoul
Kallol Ray
Humboldt Universität Berlin
QBIC Society Award Winners
Anastassia Alexandrova
University of California, Los Angeles
Mariusz Radoń
Jagiellonian University, Krakow
Invited Speakers
Hélène Bolvin
Laboratoire de Chimie et de Physique Quantiques,Toulouse
Michael Buehl
University of St. Andrews
Miquel Costas
Institut de Química Computacional i Catàlisi, Girona
Natalie Fey
University of Bristol
Célia Fonseca Guerra
Vrije Universiteit Amsterdam
Erik Donovan Hedegård
University of Southern Denmark
Max Holthausen
Goethe-Universität Frankfurt
Adam Kubas
Institute of Physical Chemistry Polish Academy of Sciences, Warsaw
Radek Marek
Central European Institute of Technology, Brno
Bhaskar Mondal
Indian Institute of Technology, Mandi
Ainara Nova
University of Oslo
Shengfa Ye
Sun Yat-sen University, Guangzhou
Book of Abstracts
Tuesday
Registration desk opens at 11.00 am.
| Session 1 (13:00 – 15:00) Chair: Michael Römelt | |||
| 13:00 – 13:10 | QBIC Organization Team | Opening Remarks | |
| 13:10 – 14:00 | Wonwoo Nam | Biomimetic Metal-Oxygen Intermediates in Dioxygen Activation and Formation Reactions | |
| 14:00 – 14:20 | Per Siegbahn | Why is DFT so much better for larger systems? | |
| 14:20 – 14:40 | Ran Friedman | Proteins and Heavy Metals: from Biology to Medicine | |
| 14:40 – 15:00 | Markella Aliki Mermigki | Shape-Shifting Tetranuclear Manganese Clusters | |
| 15:00 – 15:40 | Break | ||
| Session 2 (15:40 – 17:30) Chair: Maren Podewitz | |||
| 15:40 – 16:10 | Ainara Nova | From homogeneous to single-atom heterogeneous catalysis in C-H bond activation reactions | |
| 16:10 – 16:30 | Gunasekaran Velmurugan | Iron catalyzed formation of methyl radicals as a common source of environmentally important volatile organic compounds | |
| 16:30 – 16:50 | Kyung-Bin Cho | Examples of reaction mechanisms with synthetic biomimetic catalysts: NOx reduction and naphthalene di-oxygenation | |
| 16:50 – 17:10 | Denise Poire | Does It Take Two CO? Unraveling ACS's True Stoichiometry | |
| 17:10 – 17:30 | Esma Birsen Boydas | FAIR Quantum Chemistry using NOMAD | |
| 17:30 | Socializing | ||
Wednesday
| Session 3 (09:00 – 10:20) Chair: Olga Bokareva | |||
| 09:00 – 09:30 | Bhaskar Mondal | Electronic Structure and Reactivity of Metal-Bound Nitrene Intermediates | |
| 09:30 – 09:50 | Peter Burger | Antiferromagnetic Coupling of Dimeric Iridium PDI Complexes | |
| 09:50 – 10:20 | Max Holthausen | Nitrogen Fixation beyond Ammonia – Theoretical (Ad)Ventures and Frontiers | |
| 10:20 – 10:50 | Break | ||
| Session 4 (10:50 – 12:20) Chair: Adam Kubas | |||
| 10:50 – 11:20 | Erik D. Hedegård | Exploring the mysteries of metalloenzymes in mushrooms | |
| 11:20 – 11:40 | Ragnar Bjornsson | ASH: a multiscale, multitheory modelling program | |
| 11:40 – 12:00 | Umberto Terranova | Redox Potentials of Iron–Sulfur Clusters via QM/MM: From Synthetic Peptides to Viral Enzymes | |
| 12:00 – 12:20 | Michael Stier | Reliable Redox Potential Calculations of Proteins | |
| 12:20 – 14:00 | Lunch Break | ||
| Session 5 (14:00 – 15:50) Chair: Maylis Orio | |||
| 14:00 – 14:50 | Heather J. Kulik | Machine learning and software for discovery in transition metal complexes and metalloenzymes | |
| 14:50 – 15:10 | Ravi Kumar | Large cluster and QM/MM study of the fully oxidized state of the oxygen-tolerant [NiFe] hydrogenase from Hydrogenophilus thermoluteolus | |
| 15:10 – 15:30 | Marius Horch | Probing [NiFe] Hydrogenases by Experimental and Computational 2D-IR Spectroscopy | |
| 15:30 – 15:50 | Shalini Yadav | Carbon Monoxide Dehydrogenase: A Structural and Theoretical Perspective | |
| 15:50 – 16:20 | Break | ||
| Session 6 (16:20 – 18:00) Chair: Ragnar Bjornsson | |||
| 16:20 – 16:50 | Shengfa Ye | tba | |
| 16:50 – 17:10 | Andrea Madabeni | Exploring analogies and differences between coupled binuclear copper proteins via multiscale protocols | |
| 17:10 – 17:30 | Erna K. Wieduwilt | Computing Enzymatic Reaction Mechanisms at Solvent-Exposed Copper Sites | |
| 17:30 – 18:00 | Hélène Bolvin | Probing the magnetic properties of actinide complexes by paramagnetic NMR. | |
| 18:00 – 19:30 | Poster Session | ||
Thursday
| Session 7 (09:00 – 10:20) Chair: Dimitrios Pantazis | |||
| 09:00 – 09:50 | Anastassia Alexandrova | Enzymes as molecular capacitors | |
| 09:50 – 10:20 | Adam Kubas | Towards an accurate description of (bio)molecules at catalytically active surfaces | |
| 10:20 – 10:50 | Break | ||
| Session 8 (10:50 – 12:30) Chair: Martin Kaupp | |||
| 10:50 – 11:40 | Mariusz Radoń | Spin-state energetics of transition metal complexes: towards accurate prediction and benchmarking | |
| 11:40 – 12:10 | Radek Marek | Paramagnetic effect in NMR spectroscopy of transition-metal complexes | |
| 12:10 – 12:30 | Carlos Jimenez-Muñoz | Multi-scale modelling for an accurate prediction of redox potentials in iron coordination compounds | |
| 12:30 – 14:00 | Lunch Break | ||
| Session 9 (14:00 – 16:20) Chair: Shengfa Ye | |||
| 14:00 – 14:50 | Kallol Ray | Small Molecule Activation at Transition Metal Centers: Structure-Function Correlations | |
| 14:50 – 15:10 | Mayank Mahajan | Electronic Structure and Reactivity Correlation of Fe-Porphyrin-Nitrene Species in Nitrene Transfer Catalysis | |
| 15:10 – 15:30 | James Shee | Correlated electronic structure modeling of polynuclear transition metal compounds with phaseless auxiliary-field quantum Monte Carlo | |
| 15:30 – 16:00 | Celia Fonseca Guerra | G-Quadruplexes: Insights from Quantum Chemical Bonding Analyses | |
| 16:00 – 16:20 | Christof Holzer | New versatile tools for complex molecules and materials | |
| 16:20 – 16:30 | Break | ||
| 16:30 | QBIC Society Meeting | ||
| 19:00 | Conference Dinner | ||
Friday
| Session 10 (09:00 – 10:30) Chair: Matthias Stein | |||
| 09:00 – 09:30 | Michael Bühl | Modelling paramagnetic NMR chemical shifts of copper-based metal-organic frameworks | |
| 09:30 – 09:50 | Lucas Lang | Field-Dependent NMR Shifts in Paramagnetic Molecules: Theory and Interpretation | |
| 09:50 – 10:10 | Adam Šrut | Interplay of electronic, vibrational and solvent structure in aqueous solution of the Creutz–Taube ion | |
| 10:10 – 10:30 | Zuzanna Wojdyla | Exploring the shift from proton-coupled to hydride-coupled electron transfer | |
| 10:30 – 11:00 | Break | ||
| Session 11 (11:00 – 12:30) Chair: Erik D. Hedegård | |||
| 11:00 – 11:30 | Miquel Costas | Expanding the Reach of Selective C-H Oxidation Reactions with Bioinspired Catalysts via Cationic Mechanisms | |
| 11:30 – 11:50 | Sergey I. Bokarev | Sub-fs electron dynamics in transition metal complexes | |
| 11:50 – 12:10 | Olga S. Bokareva | Excited-State Dynamics of Cyclometalated Cobalt(III) Complexes | |
| 12:10 – 12:30 | Niklas von Rhein | The temperature dependence of Mössbauer quadrupole splitting values: a quantum chemical analysis | |
| 12:30 | QBIC Organization Team | Poster Award Ceremony and Closing Remarks | |
QBIC VII will take place at the Erwin Schrödinger-Zentrum of the Humboldt University of Berlin. It is close to the S-Bahn station Adlershof. You can simply walk down Rudower Chaussee until you see the big black building to your right. Alternatively, you can use the tram (61, 63, M17) and get off at station "Walther-Nernst-Str" or "Magnusstr". You will be provided with internet access via eduroam.
All lectures, award ceremonies and greetings will be held at the great lecture hall, located on the ground floor of the Erwin Schrödinger-Zentrum in room 0'115 (see site map below).
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images by Philipp Woite
During breaks a small blend of beverages and snacks will be served in the hallway in front of the lecture hall as well as on the terrace (if the weather permits it).
image by Stefan Klenke