Results 151 to 160 of about 267,752 (279)

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

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

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

Molecular Resonance Identification in Complex Absorbing Potentials via Integrated Quantum Computing and High-Throughput Computing. [PDF]

J Chem Theory Comput
Dai J, Vidwans A, Wan EH, Miller AX, Soley MB.   +4 more
europepmc   +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

Data-Driven Parameter Identification of Synchronous Generators: A Three-Stage Framework with State Consistency and Grid Decoupling. [PDF]

Sensors (Basel)
Peykarporsan R, Govinda Waduge T, Lie TT, Stommel M.   +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

Exploring Hückel Molecular Orbital Energies through Variational and Phase Estimation Quantum Algorithms. [PDF]

J Phys Chem Lett
Han DB, Hu KM, Lim HT, Kim HW.
europepmc   +1 more source

The Huang–Yang Formula for the Low‐Density Fermi Gas: Upper Bound

Communications on Pure and Applied Mathematics, EarlyView.
ABSTRACT We study the ground state energy of a gas of spin 1/2$1/2$ fermions with repulsive short‐range interactions. We derive an upper bound that agrees, at low density ϱ$\varrho$, with the Huang–Yang conjecture. The latter captures the first three terms in an asymptotic low‐density expansion, and in particular the Huang–Yang correction term of order
Emanuela L. Giacomelli, Christian Hainzl, Phan Thành Nam, Robert Seiringer   +3 more
wiley   +1 more source

Exponential quantum advantages in learning quantum observables from classical data. [PDF]

npj Quantum Inf
Molteni R, Gyurik C, Dunjko V.
europepmc   +1 more source