Results 161 to 170 of about 293,764 (287)

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

Surprisal Analysis-Based Compaction of Entangled Molecular States of Maximal Entropy. [PDF]

Entropy (Basel)
Hamilton JR, Remacle F, Levine RD.
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

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

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

Dynamical phase diagram of the quantum Ising model with cluster interaction under noiseless and noisy driven field. [PDF]

Sci Rep
Kheiri S, Jafari R, Mahdavifar S, Oskoee SEN, Akbari A.   +4 more
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

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

Invariant Measure and Universality of the 2D Yang–Mills Langevin Dynamic

Communications on Pure and Applied Mathematics, EarlyView.
ABSTRACT We prove that the Yang–Mills (YM) measure for the trivial principal bundle over the two‐dimensional torus, with any connected, compact structure group, is invariant for the associated renormalised Langevin dynamic. Our argument relies on a combination of regularity structures, lattice gauge‐fixing and Bourgain's method for invariant measures ...
Ilya Chevyrev, Hao Shen
wiley   +1 more source

Notes on the Jellinek-Berry Thermostated Ideal Gas. [PDF]

J Stat Phys
Butler LT, Sharifi A.
europepmc   +1 more source