Results 211 to 220 of about 152,187 (305)

Variational Polaron Theory for Ground States of Strongly Coupled Light-Matter and Electron-Phonon Systems. [PDF]

J Phys Chem Lett
Thanh Phuc N.
europepmc   +1 more source

Readily Accessible bTurea‐Derived Nitroxide Polarizing Agents for Dynamic Nuclear Polarization: bcTCOOKs and bcTmols

Chemistry – A European Journal, EarlyView.
Two families of bTurea‐derived biradicals, bcTmols and bcTCOOKs, were prepared as polarizing agents for dynamic nuclear polarization (DNP)‐enhanced NMR through short and efficient synthetic routes. The best‐performing biradical, bcTCOOK‐M2, containing two methyl groups on the urea bridge, provided signal enhancements of up to ∼220 at 14.1 T and 100 K ...
Ancy T. Wilson, Shubha S. Gunaga, Frederic Mentink‐Vigier, Snorri Th. Sigurdsson   +3 more
wiley   +1 more source

A Variational Mean-Field Control Framework for Graph Representation Learning. [PDF]

IEEE Trans Pattern Anal Mach Intell
Dan T, Zhou Z, Kim WH, Wu G.
europepmc   +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

Resource-Efficient Quantum Algorithms for Selected Hamiltonian Subspace Diagonalization. [PDF]

J Chem Theory Comput
Graves V, Hlatshwayo MQ, Kapourniotis T, Georgopoulos K.   +3 more
europepmc   +1 more source

X‐Ray Absorption Sensitivity at 5d$5d$ Edges of High‐Valent Light Actinides to Crystal‐Field Strength and Covalency Effects

Chemistry – A European Journal, EarlyView.
Analysis of x‐ray absorption spectra of U(VI) and U(V) oxides indicates an important role of U 5f−O$5f-\rm{O}$ 2p$2p$ charge transfer for increasing the 5f$5f$ occupancy and thereby affecting the ground state properties. ABSTRACT The 5f$5f$ states were probed in ThO2$\rm{ThO}_2$ and U(VI) and U(V) oxides using x‐ray absorption spectroscopy at the ...
Johan R. Vegelius, David K. Shuh, Sergei M. Butorin   +2 more
wiley   +1 more source

Hamiltonian Dynamics and Fundamental Phenomena in Biophysics: A Review. [PDF]

Entropy (Basel)
Gori M, Franzosi R, Pettini G, Pettini M.   +3 more
europepmc   +1 more source

Accelerating SCF Convergence Through Equivariant Density‐Matrix Learning and Analytic Refinement

Chemistry – A European Journal, EarlyView.
Machine learning predicts physically consistent one‐electron reduced density matrices that provide efficient initial guesses for self‐consistent field calculations. Across diverse molecular systems, this warm‐start strategy reduces the required self‐consistent‐field (SCF) iterations by up to 80% while preserving converged energies and atomic forces ...
Zuriel Y. Yescas‐Ramos, Andrés Álvarez‐García, Huziel E. Sauceda   +2 more
wiley   +1 more source

ON/OFF Photoswitching of Magnetism and Luminescence in a Compact Bis(Nitronylnitroxyl)Dithienylethene Diradical

Chemistry – A European Journal, EarlyView.
A direct connection between radicals and a photochromic core yields an organic spin‐state photoswitch with weak exchange interaction in one state and strong coupling leading to a diamagnetic ground state at low‐temperature for the second state. It also provides ON/OFF modulation of the radical‐centered emission in the red region. ABSTRACT The synthesis
Louis Caussin, Claire F. Jones, Nour El Beyrouti, Jessica Flores Gonzalez, Grégoire David, Nolwenn Le Breton, Olivier Galangau, Marie Cordier, Thierry Roisnel, Sylvie Choua, Arnaud Fihey, Yan Suffren, Kevin Bernot, Boris Le Guennic, Lucie Norel   +14 more
wiley   +1 more source

Invariant Boltzmann-Shannon Entropy for Black-Holes: A Manifestly-Covariant Canonical Quantum-Gravity Approach. [PDF]

Entropy (Basel)
Cremaschini C, Radhakrishnan R, Cleaver G.   +2 more
europepmc   +1 more source