AutschbachLab
@AutschbachLab
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Dr. Jochen Autschbach's computational chemistry research group at the University at Buffalo.
Buffalo, NY
Joined May 2017
RT @NatureComms: New collection Alert!đIt showcases @NatureComms recent publications on f-block elements, and covers fundamental science,âŚ.
nature.com
Actinides and lanthanides, the f-block elements, are used in a wide variety of fields including telecommunications, medicine, imaging, sensors, energy, ...
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Congratulations to Herbert Ludowieg for his recent publication in @ScienceAdvances and for being the #UBChemistryHighlight for June!
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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!.
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Check out our new #research in the Journal of Chemical Theory and Computation! @AmerChemSociety @UBChemistry @UBScience @UBuffalo.
pubs.acs.org
Quadrupolar NMR relaxation rates were computed for aqueous 133Cs+, 131Xe, and 127Iâ via KohnâSham (KS) density functional theory-based ab initio molecular dynamics and KS calculations of the electric...
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RT @UBScience: Surprise! At high pressures, curium can form unexpected covalent bonds. âď¸ Study led by @TEAS_Actinides, #UBuffalo's JochenâŚ.
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Read our latest #research, published with @SpringerNature in @Nature! @UBChemistry @UBScience @UBuffalo .
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Longâlived circularlyâpolarized phosphorescence in heliceneâNHCârhenium(I) complexes: the influence of helicene, halogen and stereochemistry on emission properties @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 @UBChemistry @UBScience @UBuffalo.
pubs.acs.org
Solvated sodium anions (Naâ) were thought to behave essentially like isolated gas-phase ions that interact only weakly with their environments. For example, 23Na NMR signals for solvated Naâ are very...
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Ab Initio Analysis of MetalâLigand Bonding in An(COT)2 with An=Th, U in Their Groundâ and CoreâExcited States @UBChemistry @UBScience.@UBuffalo
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Proton NMR relaxation from molecular dynamics: intramolecular and intermolecular contributions in water and acetonitrile @UBChemistry @UBScience @UBuffalo
pubs.rsc.org
NMR relaxation rates for protons in liquid water and neat acetonitrile were computed based on ab initio molecular dynamics (aiMD) with forces from KohnâSham (KS) theory as well as force-field (FF)...
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Use of 15N NMR Spectroscopy to Probe Covalency in a Thorium Nitride.Published in Chemical Science! @UBChemistry @UBScience @UBuffalo.
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Some great theoretical-experimental collaborative work coming from Dr. Claudiu Sergentu! @UBChemistry @UBScience @UBuffalo
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Congratulations to Claudiu Sergentu for his first-author paper just accepted in Chemical Science!.
pubs.rsc.org
U(C7H7)2â is a fascinating 5f1 complex whose metalâligand bonding was assigned in the literature as being very similar to 3d7 cobaltocene, based on a crystal-field theoretical interpretation of the...
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