Results 161 to 170 of about 15,908 (261)

Analysis of Influencing Factors in Quantum Chemistry Simulation Based on VQE Algorithm. [PDF]

Entropy (Basel)
Zhang M, Kang J, Wu Q, Han B.
europepmc   +1 more source

Cavity control of multiferroic order in single-layer NiI₂. [PDF]

NPJ Comput Mater
Fan C, Viñas Boström E, Cheng X, Grunwald L, Zhang Z, Kennes DM, Basov DN, Rubio A.   +7 more
europepmc   +1 more source

Quantum algorithms for viscosity solutions to nonlinear Hamilton-Jacobi equations based on an entropy penalization method. [PDF]

Proc Natl Acad Sci U S A
Jin S, Liu N.
europepmc   +1 more source

Adaptive Vibrational Coordinates <i>via</i> Symmetry-Aware Normalizing Flows. [PDF]

J Chem Theory Comput
Vogt E, Fernández Corral Á, Saleh Y.
europepmc   +1 more source

Locking Ni Atoms in Ordered PtNi for Durable Hydrogen Production: From Electrocatalyst Design to Practical AEMWE Stack Validation

Carbon Energy, EarlyView.
DFT‐guided atomic ordering of PtNi intermetallic catalysts enhances HER activity and durability by optimizing hydrogen adsorption and increasing dissolution potential. Experimental validation from half‐cell to practical AEMWE stack demonstrates outstanding performance with less than 2% degradation over 3,000 h.
Song Jin, Minseon Park, Jae‐Yeop Jeong, Shin‐Woo Myeong, Seung Min Woo, Junyoung Park, Jaehun Lee, Nam In Kim, Jun Seok Ha, Yoo Sei Park, Chiho Kim, Jooyoung Lee, Won Bae Kim, Min Ho Seo, Sung Mook Choi   +14 more
wiley   +1 more source

Current-Driven Symmetry Breaking and Spin-Orbit Polarization in Chiral Wires. [PDF]

ACS Nano
Jeong U, Hill D, Sisakht ET, Yan B, Rubio A, Ullrich CA, Park N.   +6 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

Improving sampling efficacy on high-dimensional distributions with thin high-density regions using Conservative Hamiltonian Monte Carlo. [PDF]

PNAS Nexus
McGregor G, Wan ATS.
europepmc   +1 more source

Interplay of Bridge Topology and Conformation in Phenylene‐Bridged Trityl Diradicals

Chemistry – A European Journal, EarlyView.
We present a meta‐phenylene‐bridged trityl diradical that exhibits an unexpectedly weak antiferromagnetic exchange coupling J with a strong environment‐dependent magnitude. Combined VSM, EPR, DFT, and MD studies reveal that structural flexibility modulates σ‐, π‐, and through‐space exchange contributions, highlighting the crucial role of geometry in ...
Kevin Lars Kopp, Tobias Hett, Andrea Pellegrini, Stefan Grimme, Olav Schiemann   +4 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