Nuno A. G. Bandeira
@nunobandeira.bsky.social
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Computational chemist @ Ciências, ULisboa, Portugal
pinned post!
My magnum opus at last! It took two and half years to get these structures fully optimised and probed. Thank you to the
@orca-qc-official.bsky.social
team for the right toolset. A new Fe(IV) superoxide: The perferrate isomerization re-examined
pubs.aip.org/aip/jcp/arti...
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A new Fe(IV) superoxide: The perferrate isomerization re-examined
The perferrate anion [FeVIIO4]−, the elusive iron analog of permanganate, has been extensively investigated, yet key questions remain unresolved concerning its
https://pubs.aip.org/aip/jcp/article-lookup/doi/10.1063/5.0327441
22 days ago
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My magnum opus at last! It took two and half years to get these structures fully optimised and probed. Thank you to the
@orca-qc-official.bsky.social
team for the right toolset. A new Fe(IV) superoxide: The perferrate isomerization re-examined
pubs.aip.org/aip/jcp/arti...
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A new Fe(IV) superoxide: The perferrate isomerization re-examined
The perferrate anion [FeVIIO4]−, the elusive iron analog of permanganate, has been extensively investigated, yet key questions remain unresolved concerning its
https://pubs.aip.org/aip/jcp/article-lookup/doi/10.1063/5.0327441
22 days ago
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So glad to have contributed to the increasingly wider field of CO2 photoreduction with my colleagues. The 3d metals have so much untapped potential
@pnmartinho.bsky.social
@daltontrans.rsc.org
@cqelisboa.bsky.social
@cienciasulisboa.bsky.social
@uaveiro.bsky.social
dx.doi.org/10.1039/D6DT...
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Geometric control of Fe(I) intermediates in CO2 photoreduction by tetrahedral tripodal phosphine complexes
The development of homogeneous CO2 photoreduction catalysts based on Earth-abundant metals remains limited due to an insufficient mechanistic understanding of multielectron activation pathways. Here w...
https://dx.doi.org/10.1039/D6DT00909C
27 days ago
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Fe(IV) paper accepted and production ready to follow. Nice to have one's work recognized by one's peers.
@aip-publishing.bsky.social
about 1 month ago
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The case of perferrate as a pathological example for conventional theory. Ready for submission soon...
doi.org/10.26434/che...
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The FeO₄⁻ Puzzle: Extreme Oxidation State Pathologies and How to Address Them.
The perferrate anion [FeVIIO4]-, the elusive iron analogue of permanganate, has been extensively investigated, yet several questions remain unresolved concerning its structure and oxidation state. A p...
https://doi.org/10.26434/chemrxiv-2025-cc3p7
8 months ago
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Axel Dieter Becke, one of the most prominent DFT pioneers, has passed away on October 23, aged 72.
8 months ago
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Finally the big reveal. A nice display of the deployment of state of the art quantum chemical methods if I do say so myself. Thanks to Joaquim Marçalo for letting it happen.
doi.org/10.1021/acs....
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Experimental and Theoretical Study of the Formation of Noble Gas Monoxide Cations in the Gas Phase
Reactions of Ng+ ions (Ng = Kr, Xe) with strong oxidants O3 and N2O were examined by FTICR/MS, employing electron ionization in the ICR cell under very low pressure. For Kr+, only electron transfer wa...
http://doi.org/10.1021/acs.inorgchem.5c03228
9 months ago
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Coming soon to your screens: basic science from Portugal.
10 months ago
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I've missed POMs. Now here's something to make up for it.
@tparac-vogt.bsky.social
onlinelibrary.wiley.com/doi/10.1002/...
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Regioselective Zr5 Nanocluster Photocatalyst for Precise Protein Editing Under Mild Conditions
A novel zirconium-oxo cluster serves as an efficient heterogeneous photocatalyst for regioselective oxidative cleavage and side-chain modification of hen egg white lysozyme protein. Upon UV irradiati...
https://onlinelibrary.wiley.com/doi/10.1002/anie.202515408
10 months ago
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Oxygen reduction with heavy metals usually works in pairs of electrons. This time, unusually, we get a superoxide in between. My thanks to our colleagues in Graz who helped out.
pubs.rsc.org/en/content/a...
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DFT insights into the bifunctional nature of a bioinspired tungsten complex
Tungsten model complexes that replicate aspects of enzymatic activity are scarce due to challenges in reducing the readily prepared WO22+ moiety. As a result, studies of bioinspired catalytic cycles r...
https://pubs.rsc.org/en/content/articlelanding/2025/dt/d5dt01544h
11 months ago
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A taste of what's to come.
#O2
#small-molecule-activation
@orca-qc-official.bsky.social
11 months ago
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What a cool sticker I got for my monitor.
@orca-qc-official.bsky.social
11 months ago
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Call it chemist's intuition or a crystal ball. A major reminder of why I got into this field.
www.degruyterbrill.com/document/doi...
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When theory came first: a review of theoretical chemical predictions ahead of experiments
For decades, computational theoretical chemistry has provided critical insights into molecular behavior, often anticipating experimental discoveries. This review surveys twenty notable examples from t...
https://www.degruyterbrill.com/document/doi/10.1515/pac-2025-0455/html
12 months ago
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Alexander Sokolov wins the Dirac medal.
#watoc2025
about 1 year ago
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Natural intelligence not machine learning.
@grimmelab.bsky.social
about 1 year ago
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The well-deserved WATOC medal was given to Frank Neese.
#watoc2025
@orca-qc-official.bsky.social
@faccts.de
about 1 year ago
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#watoc2025
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about 1 year ago
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Prelude to a conference.
#watoc2025
about 1 year ago
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reposted by
Nuno A. G. Bandeira
FACCTs
about 1 year ago
Missed the ORCA 6.1 release event? All talks are now online on our YouTube channel!
www.youtube.com/@faccts_orca
ORCA 6.1 Release Event Playlist:
www.youtube.com/watch?v=mRSk...
#ORCA61
#ORCAqc
#FACCTs
#MPIKOFO
#CompChem
#QuantumChem
#ChemSky
#CompChemSky
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FACCTs
FACCTs is bringing the ORCA software to industry - promoting the next Quantum leaps in the Pharma, Materials and Chemical Industries.
https://www.youtube.com/@faccts_orca
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reposted by
Nuno A. G. Bandeira
Jan
about 1 year ago
For anyone who missed it: Particularly interested in
@lukaswittmann.bsky.social
on DRACO and the new DeltaSCF capabilities.
#compchem
add a skeleton here at some point
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reposted by
Nuno A. G. Bandeira
about 1 year ago
Here is the Zoom Link for the ORCA 6.1 Release Event - please share widely! Hope to see many of you there!
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This will be the title of my poster to be presented at the next
#WATOC2025
at the Oslo Kongressenter. Feel free to walk on by and say hello.
about 1 year ago
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reposted by
Nuno A. G. Bandeira
about 1 year ago
Dear ORCA community, it took a while, but now the ORCA 6.0 article is out! It serves as generic reference for ORCA 6.x. However, if you are serious about supporting our efforts, please take note of the suggested citations at the end of each ORCA run.
wires.onlinelibrary.wiley.com/doi/10.1002/...
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Software Update: The ORCA Program System—Version 6.0
This article describes the philosophy behind- and new features in the ORCA quantum chemistry program suite, version 6.0.
https://wires.onlinelibrary.wiley.com/doi/10.1002/wcms.70019
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reposted by
Nuno A. G. Bandeira
Bernardo de Souza
over 1 year ago
Quick follow up to the paper: here is GOAT doing a conformational search of a ligand on a protein pocket, including a few waters. The protein was frozen but does not need to be. All done in ORCA6 using QM/MM for the PES. Have fun with it! 😀
#compchemsky
🧪
onlinelibrary.wiley.com/doi/abs/10.1...
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Achim Müller always loved the symmetry and harmony of these superstructures. Thanks to my friends in Tarragona @dgarayru @Carles_Bo for letting me join this welcome tribute.
doi.org/10.1021/acs....
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Thinking about the Box: Exploring the Electronic Structure of a Cuboidal-Shaped Mo84 Anionic Nanocapsule
The cubic-shaped polyoxothiomolybdate [Mo84O188S48(AcO)24]40− first reported by Cadot and collaborators has been characterized by DFT methods for the first time, elucidating its electronic structure by means of the analysis of the density of states as well as its frontier molecular orbitals. Moreover, the electron density of this complex molecular oxo-cluster has been studied through QTAIM analysis, focusing on the characteristic Mo(V)–Mo(V) bonding pattern appearing at the corner subunits of the nanocapsule.
https://doi.org/10.1021/acs.inorgchem.4c04497
over 1 year ago
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#watoc2025
registration completed.
over 1 year ago
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It's finally out. Any chemical model worth a thing should be consistent with the rest in providing an answer. My thanks to Cina, Ángel &
@faccts-orca.bsky.social
www.nature.com/articles/s41...
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Reply to: An approach to the resolution of the dispute on collective atomic interactions - Nature Communications
Nature Communications - Reply to: An approach to the resolution of the dispute on collective atomic interactions
https://www.nature.com/articles/s41467-024-54553-y
over 1 year ago
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reposted by
Nuno A. G. Bandeira
Advanced Modelling Lab ⌬💻
over 1 year ago
I have predoctoral and postdoctoral fellowships for candidates with a strong background in computer modelling in condensed matter physics or computational chemistry/biochemistry. Anybody interested contact me for details!
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reposted by
Nuno A. G. Bandeira
Esther Johnston
over 1 year ago
This week's
#ChemSci
Pick of the Week is "Performance of Quantum Chemistry Methods for Benchmark Set of Spin–State Energetics Derived from Experimental Data of 17 Transition Metal Complexes (SSE17)" by Mariusz Radon et al. Read it here for free:
doi.org/10.1039/D4SC...
#ChemSky
#CompChemSky
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Performance of quantum chemistry methods for a benchmark set of spin-state energetics derived from experimental data of 17 transition metal complexes (SSE17)
Accurate prediction of spin-state energetics for transition metal (TM) complexes is a compelling problem in applied quantum chemistry, with enormous implications for modeling catalytic reaction mechan...
https://doi.org/10.1039/D4SC05471G
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