#Multiconfigurational - Twitter Hashtag

about 2 years ago

Multiconfigurational Character of Repulsive A2Σg+ State Leaves Strong Signature in the Photodissociation Spectrum of Zn2+ | Journal of the American Chemical Society @uniinnsbruck #Multiconfigurational #Photodissociation #Zn https://t.co/j05SAiRvLw

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J. Am. Chem. Soc. @J_A_C_S

over 2 years ago

Water Arrangements upon Interaction with a Rigid Solute: Multiconfigurational Fenchone-(H2O)4–7 Hydrates | Journal of the American Chemical Society @kclchemistry #Water #Arrangements #RigidSolute #Fenchone #Multiconfigurational #Hydrates https://t.co/ncwvolPkXT

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Ken Lo @bhkenlo

over 2 years ago

Peculiar Differences between Two Copper Complexes Containing Similar Redox-Active Ligands: Density Functional and Multiconfigurational Calculations https://t.co/XgczmXerPI Gerhards, Himmel, and coworkers @InorgChem #copper #redoxactive #DFT #multiconfigurational

bhkenlo's tweet photo. Peculiar Differences between Two Copper Complexes Containing Similar Redox-Active Ligands: Density Functional and Multiconfigurational Calculations https://t.co/XgczmXerPI Gerhards, Himmel, and coworkers @InorgChem #copper #redoxactive #DFT #multiconfigurational https://t.co/PilsPmjyO7

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Abhik Ghosh @abhikghosh

almost 3 years ago

Assigning local oxidation states has long been a controversial exercise for transition metal nitrosyls (whence the Enemark-Feltham notation). With Quan Phung we find that analysis of the #multiconfigurational (#DMRG) wave function does allow such assignments. Here’s a sneak preview of our first results on #heme #nitrosyl complexes. https://t.co/AykhJETVNl.

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Abhik Ghosh @abhikghosh

almost 6 years ago · Tromsø

Joint @KU_Leuven-@UiTromso #multiconfigurational & #DMRG/Density Matrix Renormalization Group study in @InorgChem confirms proposed {FeNO}7–#corrole•2– character of Fe-#nitrosyl #corroles. https://t.co/HgZmFQQCeG

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Abhik Ghosh @abhikghosh

over 7 years ago

4 days in #Dijon as guest of the French Chemical Society. The out-of-this-world hospitality notwithstanding, we focused on complex #noninnocent/#multiconfigurational systems. Can’t wait for our inaugural joint paper, the first of many! #ClaudeGros #RogerGuilard #karlkadish