@AutschbachLab

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

 Buffalo, NY
Joined May 2017
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  • Following42
  • Followers317
3Media
New collection Alert!🔔It showcases @NatureComms recent publications on f-block elements, and covers fundamental science, materials and applications. Happy reading!😃▶️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/cont…
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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.onlinelibra…
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Check out our new collaborative #research in @NatureComms! nature.com/articles/s41467-0…

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/Arti…

Achieving high circularly polarized luminescence with push–pull helicenic systems: from rationali...

While the development of chiral molecules displaying circularly polarized luminescence (CPL) has received considerable attention, the corresponding CPL int

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/acs… @AmerChemSociety @UBChemistry @UBScience @UBuffalo

Quadrupolar NMR Relaxation of Aqueous 127I–, 131Xe, and 133Cs+: A First-Principles Approach from...

Abstract. Quadrupolar NMR relaxation rates were computed for aqueous 133Cs+, 131Xe, and 127I– via Kohn–Sham (KS) density functional theory-based ab initio

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Surprise! At high pressures, curium can form unexpected covalent bonds. ⚛️ Study led by @TEAS_Actinides, #UBuffalo's Jochen Autschbach (@AutschbachLab) and Eva Zurek, and @RWTH. Published today in Nature: buffalo.edu/news/releases/20… 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/acs…

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

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

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Long‐lived circularly‐polarized phosphorescence in helicene‐NHC‐rhenium(I) complexes: the influence of helicene, halogen and stereochemistry on emission properties onlinelibrary.wiley.com/doi/… @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/acs… @UBChemistry @UBScience @UBuffalo

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

Abstract. Solvated sodium anions (Na–) were thought to behave essentially like isolated gas-phase ions that interact only weakly with their environments. F

pubs.acs.org
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Ab Initio Analysis of Metal–Ligand Bonding in An(COT)2 with An=Th, U in Their Ground‐ and Core‐Excited States @UBChemistry @UBScience @UBuffalo onlinelibrary.wiley.com/doi/…
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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/arti…

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 Kohn–Sha

pubs.rsc.org
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pubs.acs.org/doi/10.1021/jac…

Diuranium(IV) Carbide Cluster U2C2 Stabilized Inside Fullerene Cages

Abstract. Novel actinide cluster fullerenes, U2C2@Ih(7)-C80 and U2C2@D3h(5)-C78, were synthesized and fully characterized by mass spectrometry, single-crys

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/arti…
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Some great theoretical-experimental collaborative work coming from Dr. Claudiu Sergentu! @UBChemistry @UBScience @UBuffalo onlinelibrary.wiley.com/doi/…
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pubs.acs.org/doi/10.1021/acs…

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

Abstract. Quadrupolar NMR spin relaxation rates and corresponding line widths were computed for the quadrupolar nucleus 14N for neat acetonitrile as well a

pubs.acs.org
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pubs.acs.org/doi/10.1021/acs…

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

Abstract. Relativistic multireference ab initio wave function calculations within the restricted active space (RAS) framework were performed to calculate m

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Congratulations to Claudiu Sergentu for his first-author paper just accepted in Chemical Science! pubs.rsc.org/en/Content/Arti…

Similar ligand–metal bonding for transition metals and actinides? 5f1 U(C7H7)2−versus 3dn metallo...

U(C7H7)2− is a fascinating 5f1 complex whose metal–ligand bonding was assigned in the literature as being very similar to 3d7 cobaltocene, based on a cryst

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