Results 141 to 150 of about 418,083 (279)

A [3]Rotaxane Containing {Ti7Ga} Rings Linking CuII: Synthesis, Structure, and Spectroscopic Studies

Chemistry – A European Journal, EarlyView.
Extended hybrid inorganic‐organic [2]‐ and [3]‐rotaxanes are reported based on heterometallic rings with threads that link CuII complexes; the crystal structures are reported, and the solution behavior is investigated by double electron electron resonance spectroscopy methods.
Selena J. Lockyer, Lubomir Loci, George F. S. Whitehead, Inigo J. Vitorica‐Yrezabal, Grigore A. Timco, Alice M. Bowen, Eric J. L. McInnes, Richard E. P. Winpenny   +7 more
wiley   +1 more source

Hamiltonian simulation for nonlinear partial differential equation by Schrödingerization. [PDF]

Sci Rep
Sasaki S, Endo K, Muramatsu M.
europepmc   +1 more source

Influence of Carboxylate Ligand Variation on Structure, Magnetic Exchange, and Magnetocaloric Performance in Hexanuclear Gd(III) Complexes

Chemistry – A European Journal, EarlyView.
ABSTRACT Hexanuclear cyclic Gd(III) coordination compounds are promising candidates for magnetic and magnetocaloric applications, yet systematic series remain rare due to synthetic challenges. We report the synthesis and characterization of five new complexes with the general formula [Gd(H3bt)(carboxylate)]6, employing four different carboxylate ...
Ondřej František Fellner, Kamil Kotrle, Erik Čižmár, Jana Brázdová, Pavel Štarha, Ján Moncoľ, Radovan Herchel, Ivan Nemec   +7 more
wiley   +1 more source

A High Energy Barrier DyIII2 Single‐Molecule Magnet Supported by a Bulky, Anionic N–O Bridging Ligand

Chemistry – A European Journal, EarlyView.
Complex [Dy2(hynad)2(dbm)4] was prepared by the employment of the anionic N–O‐based bridging and chelating N‐hydroxy‐1,8‐naphthalimide ligand, featuring a {Dy2(µ‐OR)2}4+ core and exhibiting zero‐field SMM behavior with a Ueff value of 171 K and double‐S‐shaped hysteresis loops, open up to 3.5 K.
Alexandros S. Armenis, Concepción Molina‐Jirón, Konstantinos N. Pantelis, Wolfgang Wernsdorfer, Mario Ruben, Eufemio Moreno‐Pineda, Theocharis C. Stamatatos   +6 more
wiley   +1 more source

Physics-informed Hamiltonian learning for large-scale optoelectronic property prediction. [PDF]

Nat Commun
Schwade M, Zhang S, Vonhoff F, Delgado FP, Egger DA.   +4 more
europepmc   +1 more source

Design Principles for Next Generation of Small Organic Molecules for Photodynamics Therapy Revealed by Nonadiabatic Molecular Dynamics

Chemistry – A European Journal, EarlyView.
Molecular design reshapes the landscape of excited‐state relaxation. Nonadiabatic dynamics reveal how electronic structure guides population flow between competing pathways beyond static energetic arguments. ABSTRACT Nitrobenzochalcogenadiazole derivatives are emerging candidates for photodynamic therapy (PDT), yet the precise mechanisms governing ...
Vinícius N. da Rocha, Davide Avagliano, Paulo C. Piquini   +2 more
wiley   +1 more source

Bond and Antibond Resonances: A Unified Framework for Singlet Biradical Character

Chemistry – A European Journal, EarlyView.
The electronic structure of a variety of singlet biradicaloids may be described in the Lewis picture using single antibonds as the central bonding motif. In conjunction with a consistent set of biradical indicators, we can resolve some long‐standing disputes over the biradical character of molecules such as O3 and S2N2.
Daniel T. Gschwind, Jonas Bresien
wiley   +1 more source

A Vibronic Coupling Model to Study the Nonadiabatic Dynamics of Polyenes. [PDF]

J Phys Chem A
Georges TN, Summerley L, Runeson JE, Barford W.   +3 more
europepmc   +1 more source

Advanced control of non‐isothermal axial dispersion tubular reactors with recycle‐induced state delay

The Canadian Journal of Chemical Engineering, EarlyView.
Abstract We develop a delay‐aware estimation and control framework for a non‐isothermal axial dispersion tubular reactor modelled as a coupled parabolic‐hyperbolic PDE system with recycle‐induced state delay. The infinite‐dimensional dynamics are preserved without spatial discretization by representing the delay as a transport PDE and adopting a late ...
Behrad Moadeli, Stevan Dubljevic
wiley   +1 more source

Lossless and Lossy Characterization of the State of Perturbed Anharmonic Diatomics: An Information-Theoretic Compaction of Quantum Dynamics. [PDF]

J Chem Theory Comput
Hamilton JR, Levine RD.
europepmc   +1 more source