Results 151 to 160 of about 293,764 (287)

Hamiltonian simulation for nonlinear partial differential equation by Schrödingerization. [PDF]

Sci Rep
Sasaki S, Endo K, Muramatsu M.
europepmc   +1 more source

Interfacial Ru–O–W Orbital Coupling Enables Lattice Oxygen Stabilization for Enhanced Acidic OER

Carbon Energy, EarlyView.
A RuO2/WO3 electrocatalyst with strong interfacial Ru–O–W bonds exhibits optimized Ru–O interactions, enhancing intrinsic activity and stability for acidic OER. The WO3 support modulates the electronic structure of RuO2 and promotes oxo‐intermediate deprotonation, delivering a low overpotential of 203 mV at 10 mA cm−2 and sustained operation beyond 200 
Tongzhou Wang, Shoujian Duan, Junyu Pan, Jihong Li, Li Shao, Lei Shi, Yuhan Sun, Jingming Ran, Huaiyu Shao, Yida Deng   +9 more
wiley   +1 more source

Lossless and Lossy Characterization of the State of Perturbed Anharmonic Diatomics: An Information-Theoretic Compaction of Quantum Dynamics. [PDF]

J Chem Theory Comput
Hamilton JR, Levine RD.
europepmc   +1 more source

Tailoring Se‐Mediated Co‐Co Dual‐Atom Sites for Oxygen and Iodide Electrocatalysis Toward High‐Efficiency and Ultradurable Zinc‐Air/Iodide Hybrid Batteries

Carbon Energy, EarlyView.
A Se‐mediated Co dual‐atom catalyst replaces sluggish oxygen evolution with efficient iodide oxidation in zinc‐air/iodide hybrid batteries. Se‐induced d‐p orbital hybridization optimizes adsorption, enabling a low 0.365 V voltage gap and superior durability, fundamentally overcoming conventional kinetic bottlenecks.
Huaipeng Pang, Xueli Ji, Yuhao Liu, Qitong Sun, Lin Li, Xiaolei Huang, Fanlu Meng   +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

A [3]Rotaxane Containing {Ti7Ga} Rings Linking CuII: Synthesis, Structure, and Spectroscopic Studies

Chemistry – A European Journal, EarlyView.
Extended hybrid inorganic‐organic [2]‐ and [3]‐rotaxanes are reported based on heterometallic rings with threads that link CuII complexes; the crystal structures are reported, and the solution behavior is investigated by double electron electron resonance spectroscopy methods.
Selena J. Lockyer, Lubomir Loci, George F. S. Whitehead, Inigo J. Vitorica‐Yrezabal, Grigore A. Timco, Alice M. Bowen, Eric J. L. McInnes, Richard E. P. Winpenny   +7 more
wiley   +1 more source

Influence of Carboxylate Ligand Variation on Structure, Magnetic Exchange, and Magnetocaloric Performance in Hexanuclear Gd(III) Complexes

Chemistry – A European Journal, EarlyView.
ABSTRACT Hexanuclear cyclic Gd(III) coordination compounds are promising candidates for magnetic and magnetocaloric applications, yet systematic series remain rare due to synthetic challenges. We report the synthesis and characterization of five new complexes with the general formula [Gd(H3bt)(carboxylate)]6, employing four different carboxylate ...
Ondřej František Fellner, Kamil Kotrle, Erik Čižmár, Jana Brázdová, Pavel Štarha, Ján Moncoľ, Radovan Herchel, Ivan Nemec   +7 more
wiley   +1 more source

Physics-informed Hamiltonian learning for large-scale optoelectronic property prediction. [PDF]

Nat Commun
Schwade M, Zhang S, Vonhoff F, Delgado FP, Egger DA.   +4 more
europepmc   +1 more source

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

Is the Matrix Completion of Reduced Density Matrices Unique? [PDF]

J Phys Chem Lett
Massaccesi GE, Oña OB, Lain L, Torre A, Peralta JE, Alcoba DR, Scuseria GE.   +6 more
europepmc   +1 more source