Results 211 to 220 of about 17,286,981 (307)

Interacting non-Hermitian edge and cluster bursts on a digital quantum processor. [PDF]

Nat Commun
Koh JM, Xue WT, Tai T, Koh DE, Lee CH.
europepmc   +1 more source

GH172 Difructose Dianhydride I Synthase: A Two‐Stepped Journey via Glycosylation and Cyclization Using QM/MM Metadynamics

Chemistry – A European Journal, EarlyView.
Unlocking the chemistry of caramel by simulations and experimental validation. αFFase1${\alpha }\rm{FFase1}$ converts inulobiose into difructose dianhydride I, one component of caramel, through two steps: a rate‐limiting glycosylation (with a rare sugar ring flip) followed by a cyclization step, guided by residues E85, K147, and N226.
Santiago Alonso‐Gil, Bruno Di Geronimo, Toma Kashima, Akihiro Ishiwata, Katsunori Tanaka, Kiyotaka Fujita, Shinya Fushinobu, Pedro A. Sánchez‐Murcia   +7 more
wiley   +1 more source

Grand-Canonical Typicality. [PDF]

J Stat Phys
Igelspacher C, Tumulka R, Vogel C.
europepmc   +1 more source

Non‐Covalent Fluorine–Silica Anchoring of a Molecular Platinum(II) bis(NHC) Catalyst: Structure, Interface Control, and Hydrosilylation Activity

Chemistry – A European Journal, EarlyView.
A Pt(II) bis(NHC) complex is immobilized on mesoporous silica through directional F–Si interactions encoded in the ligand framework. Quantitative 19F{29Si} REDOR experiments and molecular dynamics simulations establish Å‐scale catalyst–support contacts and define the interfacial organization.
Alexander Bergen, Cindy‐Ly Tavera‐Méndez, Valentina Eichhorn, Philip Maier, Elias Harrer, Andreas Scheurer, Frank W. Heinemann, Dirk Zahn, Martin Hartmann, Dorothea Wisser, Karsten Meyer   +10 more
wiley   +1 more source

XYZ Integrability the Easy Way. [PDF]

J Stat Phys
Fendley P, Gehrmann S, Vernier E, Verstraete F.   +3 more
europepmc   +1 more source

Redox‐Switchable Optical and Magnetic Properties in a Self‐Assembled Hexanuclear Ni(II) Double‐Decker Complex

Chemistry – A European Journal, EarlyView.
A triangular double‐decker Ni6 complex self‐assembles from Ni(II), TMEDA, and a triphenylene tris dioxolene non‐innocent ligand, with two face‐to‐face tris‐semiquinone decks held by a strong covalent C─C interaction. This rigid scaffold delivers four reversible ligand‐centered redox events: oxidation switches on an intense near‐infrared band and ...
Aristide Colin, Yiting Wang, François Lambert, Régis Guillot, Eric Rivière, Zakaria Halime, Nicolas Suaud, Nathalie Guihéry, Ganping Wang, Thayalan Rajeshkumar, Laurent Maron, Nathalie Bridonneau, Talal Mallah   +12 more
wiley   +1 more source

Large Magnetocaloric Effect in a Ferromagnetically Coupled [Mn3Gd] Complex With a Spin Ground State of S = 11

Chemistry – A European Journal, EarlyView.
Systematic studies of a series of new 3d–4f tetranuclear complexes revealed that the ferromagnetically coupled [Mn3Gd] complex exhibits large magnetic entropy changes, especially at higher temperatures and under lower magnetic fields. ABSTRACT A series of 3d‐4f heterometallic tetranuclear complexes, (TEA)[Mn3Gd(L)3(NO3)4(CH3CN)2] ([Mn3Gd]), (TEA)[Mn3La(
Takuya Shiga, Haruka Miyamoto, Honami Ito, Yukiko Okamoto, Hiroki Oshio, Nozomi Mihara, Masayuki Nihei   +6 more
wiley   +1 more source

Detecting Initial System-Environment Correlations from a Single Observable: Theory, Performance, and Applications. [PDF]

Entropy (Basel)
Abu-Nada A, Ceballos RR, Wu LA.
europepmc   +1 more source

Quenching the Hubbard Model: Comparison of Nonequilibrium Green's Function Methods

Contributions to Plasma Physics, EarlyView.
ABSTRACT We benchmark nonequilibrium Green's function (NEGF) approaches for interaction quenches in the half‐filled Fermi–Hubbard model in one and two dimensions. We compare fully self‐consistent two‐time Kadanoff–Baym equations (KBE), the generalized Kadanoff–Baym ansatz (GKBA), and the recently developed NEGF‐based quantum fluctuations approach (NEGF‐
Jan‐Philip Joost, Christopher Makait, Alexander Osterkorn, Erik Schroedter   +3 more
wiley   +1 more source

Beyond Born Oppenheimer (BBO)-Based Multi-Electronic State Diabatic Hamiltonians: Reactive Scattering Processes. [PDF]

J Comput Chem
Hazra S, Roy A, Ghosh A, Naskar K, Adhikari S.   +4 more
europepmc   +1 more source