Suchergebnisse - \( Spin^{c}\) structure

Transport properties of N + N, O + O, N + O, C + O, C+ + O, C + N, and C + C using an accurate treatment of nonzero spin and electronic angular momentum and including spin-orbit interaction von Schwenke, David W

“…  initio electronic structure methods and quantum scattering. We go beyond the Born-Oppenheimer approximation and show how one can properly include the spin and orbital angular momentum of atoms in the calculations …”
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Assessing the One-Bond C α -H Spin-Spin Coupling Constants in Proteins: Pros and Cons of Different Approaches von Arroyuelo, Agustina, Martin, Osvaldo A, Scheraga, Harold A, Vila, Jorge A

“… In the present work, we explore three different approaches for the computation of the one-bond spin-spin coupling constants (SSCC) in proteins …”
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Highly Selective and Catalytic Oxygenations of C−H and C=C Bonds by a Mononuclear Nonheme High‐Spin Iron(III)‐Alkylperoxo Species von Ghosh, Ivy, Banerjee, Sridhar, Paul, Satadal, Corona, Teresa, Paine, Tapan Kanti

“… The reactivity of a mononuclear high‐spin iron(III)‐alkylperoxo intermediate [FeIII(t‐BuLUrea)(OOCm)(OH2)]2+(2), generated from [FeII(t‐BuLUrea)(H2O)(OTf)](OTf …”
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Selective oxygenation of C-H and CC bonds with H2O2 by high-spin cobalt(II)-carboxylate complexes von Ghosh, Ivy, Chakraborty, Biswarup, Bera, Abhijit, Paul, Satadal, Paine, Tapan Kanti

“… ) of the 6-Me3-TPA (tris((6-methylpyridin-2-yl)methyl)amine) ligand were isolated to investigate their ability in H2O2-dependent selective oxygenation of C-H and CC bonds …”
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One-bond 13 C- 13 C spin-coupling constants in saccharides: a comparison of experimental and calculated values by density functional theory using solid-state 13 C NMR and X-ray crystallography von Tetrault, Timothy, Meredith, Reagan J, Yoon, Mi-Kyung, Canizares, Christopher, Oliver, Allen G, Carmichael, Ian, Serianni, Anthony S

“… ) spectroscopy to examine the degree to which density functional theory (DFT) can calculate one-bond C- C spin-coupling constants …”
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Application of Relaxation Dispersion of Hyperpolarized 13 C Spins to Protein–Ligand Binding von Qi, Chang, Wang, Yunyi, Hilty, Christian

“… Nuclear spin relaxation dispersion parameters are proposed as indicators of the binding mode of a ligand to a protein …”
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Spin polarization assisted facile C–H activation by an S = 1 iron( iv )–bisimido complex: a comprehensive spectroscopic and theoretical investigation von Xiong, Jin, Liu, Qing, Lavina, Barbara, Hu, Michael Y., Zhao, Jiyong, Alp, Esen E., Deng, Liang, Ye, Shengfa, Guo, Yisong

“… High valent iron terminal imido species (FeNR) have been shown to be key reactive intermediates in C–H functionalization …”
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Field-induced topological Hall effect and double-fan spin structure with a c-axis component in the metallic kagome antiferromagnetic compound YMn6Sn6 von Wang, Qi, Neubauer, Kelly J, Duan, Chunruo, Yin, Qiangwei, Fujitsu, Satoru, Hosono, Hideo, Ye, Feng, Zhang, Rui, Chi, Songxue, Krycka, Kathryn, Lei, Hechang, Dai, Pengcheng

“… skyrmion lattice, but instead from an in-plane field-induced double-fan spin structure with c -axis components. This paper provides a platform to understand …”
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Cytochromes P460 and c′-beta; A new family of high-spin cytochromes c von Elmore, Bradley O., Bergmann, David J., Klotz, Martin G., Hooper, Alan B.

“… , ∼17 kDa, cytochromes c found in the genomes of diverse Proteobacteria. All members of this family have a predicted secondary structure predominantly of beta-sheets in contrast to the predominantly alpha-helical cytochromes c …”
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SPIN-FORBIDDEN AND SPIN-ALLOWED CYCLOPROPENONE (c-H 2 C 3 O) FORMATION IN INTERSTELLAR MEDIUM von Ahmadvand, Seyedsaeid, Zaari, Ryan R., Varganov, Sergey A.

“… Three proposed mechanisms of cyclopropenone (c-H{sub 2}C{sub 3}O) formation from neutral species are studied using high-level electronic structure methods …”
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Elucidating the Mechanistic Origin of a Spin State-Dependent FeNx-C Catalyst toward Organic Contaminant Oxidation via Peroxymonosulfate Activation von Zhang, Bofan, Li, Xianquan, Akiyama, Kazuhiko, Bingham, Paul A, Kubuki, Shiro

“… Herein, an Fe-pyridinic N4 structure in a single-atom catalyst (FeNx-C) was constructed using a facile pyrolysis strategy, and it exhibited superior catalytic activity in peroxymonosulfate (PMS …”
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An identification of the C–C bonding spin adduct in the spin trapping of N-methyl benzohydroxamic acid radical by 5,5-dimethyl-1-pyrroline N-oxide von Feng, Wenling, Ren, Cong, Wang, Weihua, Guo, Chao, Sun, Qiao, Li, Ping

“… ) as a spin trap theoretically. The tautomerization behavior of · N -MeBHA radical has been firstly investigated, and four tautomers including C - and N -centered forms have been located …”
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Limiting values of the one-bond C H spin-spin coupling constants of the imidazole ring of histidine at high-pH von Vila, Jorge A., Scheraga, Harold A.

“… Indeed, their determination by direct observation of the N and C chemical shifts or the one-bond C-H, , Spin-Spin Coupling Constants (SSCC …”
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A Slice-based ^C-detected NMR Spin System Forming and Resonance Assignment Method von Alazmi, Meshari, Abbas, Ahmed, Guo, Xianrong, Fan, Ming, Li, Lihua, Gao, Xin

“… xlink:href="alazmi-ieq4-2849728.gif"/> </inline-formula>C nuclei. Consequently, <inline-formula><tex-math notation="LaTeX">^{13}</tex-math> <inline-graphic …”
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A Reaction‐Induced Localization of Spin Density Enables Thermal C−H Bond Activation of Methane by Pristine FeC4 von Geng, Caiyun, Li, Jilai, Weiske, Thomas, Schwarz, Helmut

“… According to extensive quantum chemical calculations, the C−H bond activation step proceeds through a radical‐based hydrogen‐atom transfer (HAT) mechanism …”
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Unravelling the Non-Native Low-Spin State of the Cytochrome c-Cardiolipin Complex: Evidence of the Formation of a His-Ligated Species Only von Milazzo, Lisa, Tognaccini, Lorenzo, Howes, Barry D, Sinibaldi, Federica, Piro, Maria C, Fittipaldi, Maria, Baratto, Maria C, Pogni, Rebecca, Santucci, Roberto, Smulevich, Giulietta

“… The interaction between cytochrome c (Cyt c) and cardiolipin (CL) plays a vital role in the early stages of apoptosis …”
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Catalog of C -Paired Spin-Momentum Locking in Antiferromagnetic Systems von Hu, Mengli, Cheng, Xingkai, Huang, Zhenqiao, Liu, Junwei

“… Antiferromagnetic materials (AFMs) have been gaining lots of attention due to their great potential in spintronics devices and the recently discovered novel spin structure in the momentum space, i.e …”
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Fractional Hall conductivity and spin-c structure in solvable lattice Hamiltonians von Han, Zhaoyu, Chen, Jing-Yuan

“… A bstract The Kapustin-Fidkowski no-go theorem forbids U(1) symmetric topological orders with non-trivial Hall conductivity in (2+1)d from admitting commuting …”
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Co(III) Imidos Exhibiting Spin Crossover and C-H Bond Activation von King, Evan R., Sazama, Graham T., Betley, Theodore A.

“… -t) undergoes a thermally induced spin crossover from an S = 0 ground state to a quintet (S = 2) state. The reaction of (L-Ar)Co(py) with mesityl azide yielded an isolable …”
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Spin coupling interactions in C[double bond, length as m-dash]C or B-B-cored porphyrin-mimetic graphene patch nitroxide diradicals von Song, Meiyu, Song, Xinyu, Bu, Yuxiang

“… In view of the unique structures and promising applications of porphyrins and their derivatives, exploration of their various properties has continued to a hot topic …”
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