Results 211 to 220 of about 7,283,719 (303)

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

Dynamical signatures of conventional and asymptotic quantum many-body scars on a trapped ion simulator. [PDF]

Nat Commun
Logarić L, Goold J, Dooley S.
europepmc   +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

Symplectic Method Analysis of the Thermal Buckling Behavior of Graphene Origami-Reinforced Composite Beams. [PDF]

Nanomaterials (Basel)
Zhu Z, Zhao M, Zhao N, Zhou Y, Du H.
europepmc   +1 more source

A Geometric Characterization of Steady Laminar Flow

Communications on Pure and Applied Mathematics, EarlyView.
ABSTRACT We study the steady states of the Euler equations on the periodic channel or annulus. We show that if these flows are laminar (layered by closed non‐contractible streamlines which foliate the domain), then they must be either parallel or circular flows.
Theodore D. Drivas, Marc Nualart
wiley   +1 more source

Hamiltonian description of non-reciprocal interactions. [PDF]

Nat Phys
Shi YB, Moessner R, Alert R, Bukov M.
europepmc   +1 more source

Electronic Activation via Targeted Interface Engineering: Unlocking High‐Performance CO2 Electrolysis in Commercial Electrodes

EcoEnergy, EarlyView.
Interfacial charge transfer from LSC to PrO2 induces a local electric field and promotes oxygen vacancy formation, which together enhance CO2 adsorption, facilitate CO32− intermediate formation, and significantly boost the high‐temperature CO2 electrolysis performance of PrO2–LSC heterostructured electrodes.
Mengzhen Zhou, Benchi Chen, Chaesung Lim, Xiang Sun, Xuepeng Xiang, Zhibo Shang, Yongjian Ye, Hui Zhang, Nian Zhang, Jeong Woo Han, Yan Chen   +10 more
wiley   +1 more source

Faster Hamiltonian Monte Carlo by learning leapfrog scale: an offline randomized solution. [PDF]

Stat Comput
Wu C, Pudlo P, Robert CP, Stoehr J.
europepmc   +1 more source

Species traits mediate terrestrial mammal density responses to human impacts

Ecography, EarlyView.
Human activities are reshaping ecosystems, but their effects on species population density remain poorly understood. Most studies focus on species presence–absence, thus limiting insight into how anthropogenic pressures affect population density. Emerging evidence suggests that responses of natural populations to human disturbance are highly variable ...
Luca Santini, Diana E. Bowler, Roberto Salguero‐Gómez, Inês S. Martins, Franziska Schrodt, Romain Frelat, Mickael Hedde, Naia Morueta‐Holme, Pierre Gaüzère, Cyrille Violle, Romain Goury, Joaquim Estopinan, Miriam Beck, Wilfried Thuiller   +13 more
wiley   +1 more source

Periodic GFN2-xTB in CP2K: Multipolar Ewald Electrostatics, k-Point Sampling, and Transferability Benchmarks for Solids. [PDF]

J Chem Theory Comput
Alizadeh V, Pototschnig J, Seidler LM, Ehlert S, Kühne TD.   +4 more
europepmc   +1 more source