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AutschbachLab @AutschbachLab

Dr. Jochen Autschbach's computational chemistry research group at the University at Buffalo.

Joined May 2017
  • Tweets 20
  • Following 42
  • Followers 318
3 Photos and videos
AutschbachLab retweeted
Nature Communications@NatureComms
7 Sep 2022
New collection Alert!šŸ””It showcases @NatureComms recent publications on f-block elements, and covers fundamental science, materials and applications. Happy reading!šŸ˜ƒā–¶ļøgo.nature.com/3exXt09 #felements #lanthanides #actinides #chemistry #materials #chemtwitter #OpenAccess

f-block elements

Actinides and lanthanides, the f-block elements, are used in a wide variety of fields including telecommunications, medicine, imaging, sensors, energy, ...

nature.com
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Congratulations to Herbert Ludowieg for his recent publication in @ScienceAdvances and for being the #UBChemistryHighlight for June! advances.sciencemag.org/contā€¦
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Congratulations to Dr. Adam Philips and all other graduates of the #UBClassof2021 !
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Our recent work on the puzzling two-peaked X-ray absorption structure in certain cerium complexes is now tagged as VIP-very important paper and featured on the front cover of Chemistry-A European Journal! chemistry-europe.onlinelibraā€¦
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Check out our new collaborative #research in @NatureComms! nature.com/articles/s41467-0ā€¦

Isolation and characterization of a covalent CeIV-Aryl complex with an anomalous 13C chemical shift

Nature Communications - Ce(IV) organometallic compounds are rare due to Ce(IV) being a powerful oxidant. Herein, the authors explore the covalency of a pair of organocerium complexes bearing a...

nature.com
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New collaborative #research in @ChemicalScience pubs.rsc.org/en/Content/Artiā€¦

Achieving high circularly polarized luminescence with pushā€“pull helicenic systems: from rationali...

While the development of chiral molecules displaying circularly polarized luminescence (CPL) has received considerable attention, the corresponding CPL intensity, glum, hardly exceeds 10āˆ’2 at the...

pubs.rsc.org
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Check out our new #research in the Journal of Chemical Theory and Computation! pubs.acs.org/doi/10.1021/acsā€¦ @AmerChemSociety @UBChemistry @UBScience @UBuffalo

Quadrupolar NMR Relaxation of Aqueous 127Iā€“, 131Xe, and 133Cs : A First-Principles Approach from...

Quadrupolar NMR relaxation rates were computed for aqueous 133Cs , 131Xe, and 127Iā€“ via Kohnā€“Sham (KS) density functional theory-based ab initio molecular dynamics and KS calculations of the electric...

pubs.acs.org
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AutschbachLab retweeted
UBuffalo Science News@UBScience
15 Jul 2020
Surprise! At high pressures, curium can form unexpected covalent bonds. āš›ļø Study led by @TEAS_Actinides, #UBuffalo's Jochen Autschbach (@AutschbachLab) and Eva Zurek, and @RWTH. Published today in Nature: buffalo.edu/news/releases/20ā€¦ Adventures in high-pressure #chemistry!
Crystals of a curium-containing compound. Credit: Thomas Albrecht-Schmitt, originally published in Nature.

ALT Crystals of a curium-containing compound. Credit: Thomas Albrecht-Schmitt, originally published in Nature.

UB chemist Jochen Autschbach.

ALT UB chemist Jochen Autschbach.

UB chemist Eva Zurek.

ALT UB chemist Eva Zurek.
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Read our latest #research, published with @SpringerNature in @Nature! @UBChemistry @UBScience @UBuffalo rdcu.be/b5Dq3
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Our new collaborative work is now online in Inorg. Chem. @UBChemistry @UBScience @UBuffalo pubs.acs.org/doi/10.1021/acsā€¦

Probing the Electronic Structure of a Thorium Nitride Complex by Solid-State 15N NMR Spectroscopy

The solid-state 15N NMR powder spectra of the thorium nitride complex, [K(18-crown-6)(THF)2][(R2N)3Th(Ī¼-15N)Th(NR2)3] ([K][1-15N], R = SiMe3), and the thorium amide complex, [Th(NR2)3(15NH2)]...

pubs.acs.org
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Longā€lived circularlyā€polarized phosphorescence in heliceneā€NHCā€rhenium(I) complexes: the influence of helicene, halogen and stereochemistry on emission properties onlinelibrary.wiley.com/doi/ā€¦ @UBChemistry @UBScience @UBuffalo
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The Sodium Anion Is Strongly Perturbed in the Condensed Phase Even Though It Appears Like a Free Ion in Nuclear Magnetic Resonance Experiments pubs.acs.org/doi/10.1021/acsā€¦ @UBChemistry @UBScience @UBuffalo

The Sodium Anion Is Strongly Perturbed in the Condensed Phase Even Though It Appears Like a Free...

Solvated sodium anions (Naā€“) were thought to behave essentially like isolated gas-phase ions that interact only weakly with their environments. For example, 23Na NMR signals for solvated Naā€“ are very...

pubs.acs.org
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Ab Initio Analysis of Metalā€“Ligand Bonding in An(COT)2 with An=Th, U in Their Groundā€ and Coreā€Excited States @UBChemistry @UBScience @UBuffalo onlinelibrary.wiley.com/doi/ā€¦

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Proton NMR relaxation from molecular dynamics: intramolecular and intermolecular contributions in water and acetonitrile @UBChemistry @UBScience @UBuffalo pubs.rsc.org/en/content/artiā€¦

Proton NMR relaxation from molecular dynamics: intramolecular and intermolecular contributions in...

NMR relaxation rates for protons in liquid water and neat acetonitrile were computed based on ab initio molecular dynamics (aiMD) with forces from Kohnā€“Sham (KS) theory as well as force-field (FF)...

pubs.rsc.org
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pubs.acs.org/doi/10.1021/jacā€¦

Diuranium(IV) Carbide Cluster U2C2 Stabilized Inside Fullerene Cages

Novel actinide cluster fullerenes, U2C2@Ih(7)-C80 and U2C2@D3h(5)-C78, were synthesized and fully characterized by mass spectrometry, single-crystal X-ray crystallography, UVā€“visā€“NIR, nuclear...

pubs.acs.org
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Use of 15N NMR Spectroscopy to Probe Covalency in a Thorium Nitride Published in Chemical Science! @UBChemistry @UBScience @UBuffalo pubs.rsc.org/en/content/artiā€¦
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Some great theoretical-experimental collaborative work coming from Dr. Claudiu Sergentu! @UBChemistry @UBScience @UBuffalo onlinelibrary.wiley.com/doi/ā€¦
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pubs.acs.org/doi/10.1021/acsā€¦

Quadrupolar 14N NMR Relaxation from Force-Field and Ab Initio Molecular Dynamics in Different...

Quadrupolar NMR spin relaxation rates and corresponding line widths were computed for the quadrupolar nucleus 14N for neat acetonitrile as well as for 1-methyl-1,3-imidazole and 1-methyl-1,3,4-tria...

pubs.acs.org
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pubs.acs.org/doi/10.1021/acsā€¦

Ab Initio Study of Covalency in the Ground versus Core-Excited States and X-ray Absorption Spectra...

Relativistic multireference ab initio wave function calculations within the restricted active space (RAS) framework were performed to calculate metal and ligand X-ray absorption (XAS) near-edge...

pubs.acs.org
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Congratulations to Claudiu Sergentu for his first-author paper just accepted in Chemical Science! pubs.rsc.org/en/Content/Artiā€¦

Similar ligandā€“metal bonding for transition metals and actinides? 5f1 U(C7H7)2āˆ’versus 3dn metallo...

U(C7H7)2āˆ’ is a fascinating 5f1 complex whose metalā€“ligand bonding was assigned in the literature as being very similar to 3d7 cobaltocene, based on a crystal-field theoretical interpretation of the...

pubs.rsc.org
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