Results 161 to 170 of about 352,057 (287)

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

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

SAP-X2C: Optimally-Simple Two-Component Relativistic Hamiltonian with Size-Intensive Picture Change. [PDF]

J Chem Theory Comput
Surjuse KA, Valeev EF.
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

Phase Space Electronic Structure Theory: From Diatomic Lambda-Doubling to Macroscopic Einstein-de Haas. [PDF]

J Phys Chem Lett
Peng L, Qiu T, Bradbury N, Bian X, Bhati M, Littlejohn R, Kidwell NM, Subotnik JE.   +7 more
europepmc   +1 more source

A Novel Heterometallic Ring {Cr5Ni3} and New {Cr6Co2} and {Cr6Zn2} Rings

Chemistry – A European Journal, EarlyView.
A novel heterometallic ring containing five Cr(III) and three Ni(II) centers is reported. It forms an octagon and has a single isomer, as revealed by a combination of magnetic and EPR studies and collision‐induced dissociation mass spectrometry. ABSTRACT A new heterometallic ring, [Me4N][(Me4N)2Cr5Ni3F8(BTFB)16] (BTFB = 3,5‐bis(trifluoromethyl)benzoate)
Abdulelah Alsuhaymi, Niklas Geue, Adam Brookfield, Grigore A. Timco, Selena J. Lockyer, Gareth D. Smith, George F. S. Whitehead, Perdita E. Barran, David Collison, Richard E. P. Winpenny   +9 more
wiley   +1 more source

Tests Demonstrate the Accuracy of the <i>Q</i>_<i>im</i>-Reaction Path Hamiltonian for Double-Well Tunneling Splittings for H-Atom Transfer. [PDF]

J Phys Chem A
Qu C, Nandi A, Houston PL, Bowman JM.
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

Modal Backflow Neural Quantum States for Anharmonic Vibrational Calculations. [PDF]

J Chem Theory Comput
Ding L, Reiher M.
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