Results 201 to 210 of about 1,997,176 (295)

Predicting Atomic Charges in MOFs by Topological Charge Equilibration

Advanced Functional Materials, EarlyView.
An atomic charge prediction method is presented that is able to accurately reproduce ab‐initio‐derived reference charges for a large number of metal–organic frameworks. Based on a topological charge equilibration scheme, static charges that fulfill overall neutrality are quickly generated.
Babak Farhadi Jahromi, Sumukh Shankar Sharadaprasad, Rochus Schmid   +2 more
wiley   +1 more source

Adsorption-Driven Symmetry Lowering in Single Molecules Revealed by Ångstrom-Scale Tip-Enhanced Raman Imaging. [PDF]

J Am Chem Soc
de Campos Ferreira RC, Cirera B, Doležal J, Gallego de Roa Á, Sagwal A, Kahan P, Canales R, Aguilar-Galindo F, Švec M, Merino P.   +9 more
europepmc   +1 more source

Shaping Ti3C2 MXene Nanospheres for Precision Near‐Infrared Photothermal Therapy

Advanced Functional Materials, EarlyView.
In this study, we report producing spherical MXenes via fs laser fragmentation of Ti3C2 flakes in liquid medium. The nanoparticles demonstrated pronounced light absorption and high photothermal conversion efficiencies of 68% and 63% under heating with NIR‐I and NIR‐II lasers, respectively.
Julia S. Babkova, Ivan V. Zelepukin, Konstantin G. Shevchenko, Gleb V. Tikhonowski, Lyubov V. Gorelik, Anton A. Popov, Anna S. Sogomonyan, Alina Yu. Kapitannikova, Ivan S. Kazantsev, Dmitry V. Dyubo, Daria A. Panova, Daniil I. Tselikov, Anton A. Minnekhanov, Aziz B. Mirkasymov, Georgy A. Ermolaev, Alexander V. Syuy, Gleb I. Tselikov, Aleksey V. Arsenin, Andrei V. Kabashin, Kostya S. Novoselov, Sergey M. Deyev, Valentyn S. Volkov   +21 more
wiley   +1 more source

A Novel Implementation of CCSD Analytic Gradients Using Cholesky Decomposition of the Two-Electron Integrals and Abelian Point-Group Symmetry. [PDF]

J Phys Chem A
Melega L, Nottoli T, Gauss J, Lipparini F.   +3 more
europepmc   +1 more source

Atomic‐Scale Light Coupling Control in Ultrathin Photonic Membranes

Advanced Functional Materials, EarlyView.
Ultrathin photonic nanomembranes provide atomic‐scale control over the coupling between incident light and high‐Q photonic modes, enabling angstrom‐level resonance tuning and strong field confinement. When integrated with TMD monolayers, they further yield enhanced light–matter interactions, offering a versatile platform for advancing quantum photonics,
Chih‐Zong Deng, Chun‐Hao Chiang, Sunhao Shi, Jui‐Han Fu, Yen‐Ju Wu, Kuniaki Konishi, Vincent Tung, Chun‐Wei Chen, Ya‐Lun Ho   +8 more
wiley   +1 more source

Probing hidden symmetry via nonlinear transport in an altermagnet candidate Ca₃Ru₂O₇. [PDF]

Nat Commun
Mali S, Zhao Y, Wang Y, Sarker S, Chen Y, Li Z, Zhu J, Liu Y, Gopalan V, Yan B, Mao Z.   +10 more
europepmc   +1 more source

Meta‐Rod Mechanical Metamaterials With Programmable Reconfiguration

Advanced Functional Materials, EarlyView.
Existing mechanical metamaterials achieve programmable large deformations in planar square or cubic configurations, restricted by required complex boundary conditions. This research proposes a 1D metamaterial, Meta‐rod, with linear, bending, twisting, area, and volume deformation modes.
Atharva Pande, Lyes Kadem, Hang Xu
wiley   +1 more source

Restoring Symmetry and Enhancing Exchange via Chiral Molecular-Magnetic Hexagons. [PDF]

J Phys Chem A
Pederson MR, Hooshmand Z, Zhang D, Islam MF, Withanage KPK.   +4 more
europepmc   +1 more source

Ferroelectricity in Antiferromagnetic Wurtzite Nitrides

Advanced Functional Materials, EarlyView.
We establish MnSiN2${\rm MnSiN}_2$ and MnGeN2${\rm MnGeN}_2$ as aristotypes of a new multiferroic wurtzite family that simultaneously exhibits ferroelectricity and antiferromagnetism with altermagnetic spin splitting. By strategically substituting alkaline‐earth metals, we predict new materials with coexisting switchable polarization, spin texture, and
Steven M. Baksa, Lin‐Ding Yuan, Stephen D. Wilson, James M. Rondinelli   +3 more
wiley   +1 more source

Efficacy and Short-term Durability of Combined Botulinum Toxin Type A and Rehabilitation for Chronic Facial Asymmetry After Facial Nerve Palsy. [PDF]

Plast Reconstr Surg Glob Open
Yamashita A, Miyanaga T, Yamashita M.
europepmc   +1 more source