Results 221 to 230 of about 1,180,755 (291)

The Air Stability of Sodium Layered Oxide NaTMO₂ (100) Surface Investigated via DFT Calculations. [PDF]

Nanomaterials (Basel)
Li H, Xue Q, Li S, Wang X, Hou Y, Sun C, Wang C, Sheng G, Sheng P, Bai H, Xu L, Qian Y.   +11 more
europepmc   +1 more source

Defect‐Templated Phase Engineering in Atomically Thin Metals

Advanced Materials, EarlyView.
Graphene defects are transformed from passive imperfections into programmable templates for phase‐selective growth of atomically thin silver. Plasma‐generated boundary defects favor Ag(1), whereas sp3‐rich zero‐layer graphene promotes Ag(2). This defect‐directed intercalation links local graphene chemistry to crystalline phase, electronic structure ...
Arpit Jain, Boyang Zheng, Sawani Datta, Kanchan Ulman, Jakob Henz, Matthew Wei‐Jun Liu, Van Dong Pham, Wen He, Chengye Dong, Li‐Syuan Lu, Alexander Vera, Nader Sawtarie, Wesley Auker, Ke Wang, Bob Hengstebeck, Zachary W. Henshaw, Shreya Mathela, Maxwell Wetherington, William H. Blades, Kenneth Knappenberger, Ursula Wurstbauer, Su Ying Quek, Ulrich Starke, Shengxi Huang, Vincent H. Crespi, Joshua A. Robinson   +25 more
wiley   +1 more source

Temperature responsive aluminum manganese doped carbon dot sensors for enhanced electrical conductivity with DFT calculations. [PDF]

Sci Rep
El-Nasharty M, El-Sakhawy M, Tohamy HS.
europepmc   +1 more source

Moiré‐Induced Symmetry Breaking of Charge Order in van der Waals Heterostructures

Advanced Materials, EarlyView.
A uniaxial moiré potential in misfit (MS)1+δTaS2 heterostructures selectively reshape charge order: the embedded 1H‐TaS2 layer hosts an incommensurate charge‐density wave, fragmented into nanometer domains and stripped of threefold symmetry. Superconductivity, however, remains uniform and fully gapped, revealing heterosymmetry stacking as a selective ...
Sandra Sajan, Laura Pätzold, Tarushi Agarwal, Clara Pfister, Haojie Guo, Sisheng Duan, P. V. Sruthibhai, Mariana Rossi, Maria N. Gastiasoro, Sara Barja, Ravi P. Singh, Tim Wehling, Miguel M. Ugeda   +12 more
wiley   +1 more source

Green Hydrothermal Synthesis of 5‑Phenyl-1H-tetrazole through Cycloaddition [3 + 2] Using Co(II) as Catalyst: Statistical Optimization by Response Surface Methodology (RSM) and DFT Calculations. [PDF]

ACS Omega
Alarcon-Gonzales Del Valle J, Garcia-Villegas V, Santiago-Contreras J.   +2 more
europepmc   +1 more source

2D Abrupt Nano‐Junctions Blending sp–sp2 Bonds on Atomically Precise Heterostructures

Advanced Materials, EarlyView.
A lateral heterostructure between atomically precise sp–sp2$^2$ metalated graphdiyne and sp2$^2$ graphene nanoribbons is realized by on‐surface synthesis and investigated by STM and DFT. The impact of on‐surface synthesis byproducts on covalent junction formation yield is unveiled.
Alice Cartoceti, Simona Achilli, Masoumeh Alihosseini, Adriana E. Candia, Enrico Beltrami, Paolo D'Agosta, Alessio Orbelli Biroli, Francesco Sedona, Andrea Li Bassi, Jorge Lobo‐Checa, Carlo S. Casari   +10 more
wiley   +1 more source

Photophysical behaviour, solvatochromism, and silver nanoparticle-induced superquenching of (E, E)-2,5-Bis(3,4,5-trimethoxystyryl) pyrazine with DFT calculations. [PDF]

Sci Rep
Okba EA, Hanafi YM, Fayed TA, Sakr MAS, El-Daly SA.   +4 more
europepmc   +1 more source

Extreme Bond Ionicity in Mg─Te Chalcogenides for Ultrathin Low Voltage Selector‐Only Memory beyond the Leakage Scaling Limit

Advanced Materials, EarlyView.
Mg─Te chalcogenides address the leakage scaling trade‐off in ultrathin selector‐only memory. Structural partitioning in multiphase Mg─Te, combined with highly ionic Mg─Te bonding and Hf interfacial engineering, supports reliable 5 nm thickness operation at low write voltage with suppressed leakage current, narrow threshold voltage distributions, 10 ns ...
Yoori Seo, Dongmin Kim, Yu Bin Park, Jangseop Lee, Tae Hoon Lee, Hyunsang Hwang   +5 more
wiley   +1 more source

Anharmonic Vibrational States of Double-Well Potentials in the Solid State from DFT Calculations. [PDF]

J Chem Theory Comput
Mitoli D, Petrov M, Maul J, Stoll WB, Ruggiero MT, Erba A.   +5 more
europepmc   +1 more source

Side‐Chain‐Induced Interlayer Slipping in Metalloporphyrin COFs Enables Microenvironment and Spin‐State Regulation for Photocatalytic CO2 Reduction

Advanced Materials, EarlyView.
Alkoxy chain length drives a continuous transition from eclipsed AA to a serrated, slipped AA* configuration over Co‐porphyrin COFs. A moderate slip both contracts the pore channel to enrich CO2 and suppress hydrogen evolution, and enhances collective high‐spin of Co sites, which delivers a record CO production rate with high selectivity.
Jie He, Qingxuan Chen, Minxian Zhang, Wenhao Zhao, Aoni Xu, Jinqiang Zhang, Hongqi Sun, Shaobin Wang, Xiaoguang Duan   +8 more
wiley   +1 more source