Results 81 to 90 of about 39,054 (213)

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

Metal Decorated B₄N₄ Nanocages Quantum Dots for Hydrogen Storage: A Comprehensive Density Functional Theory Approach. [PDF]

Nanomaterials (Basel)
Rahali S, Belhocine Y, Ben Said R, Abdullah YZ, Hussein TI, Mustafa B.   +5 more
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

Advances in Boron-Doped Carbon Dots: Computational Understanding on its Structural Modification and Multifunctional Applications. [PDF]

ACS Omega
Redwan FMA, Ahmad MA, Widati AA, Chang JY, Fahmi MZ.   +4 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

The quantum theory of atoms, molecules and photons (Avery, John) [PDF]

Journal of Chemical Education, 1974
openaire   +1 more source

Tools for Understanding Molecular Orbital Interactions of Molecules on SurfacesDensity Functional Theory Calculations of H₂ Adsorbed on Cu(111) and Pd/Cu(111). [PDF]

Ind Eng Chem Res
Simpson SM, Mulvey DM.
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

Accuracy and Efficiency Benchmarks of Pretrained Machine Learning Potentials for Molecular Simulations. [PDF]

J Chem Theory Comput
Eastman P, Pretti E, Markland TE.
europepmc   +1 more source

Hierarchical Flexible Ceramic Nanofiber Membrane for Simultaneous Membrane Distillation and Photocatalytic Hydrogen Evolution

Advanced Materials, EarlyView.
A hierarchical flexible ceramic nanofiber membrane integrates a La‐stabilized ZrO2 scaffold with superhydrophobic UiO‐66‐NH2/CdS heterojunctions. The gas–liquid–solid interfacial architecture sustains vapor‐selective desalination, visible‐light charge separation, and rapid H2 extraction, enabling simultaneous freshwater production and photocatalytic ...
Pengfei Lin, Xiaochen Lu, Jiawei Sun, Shuai Guo, Xinping He, Chunhai Yi, Zhenyao Wang, Jiaxin Guo, Swee Ching Tan, Alicia Kyoungjin An   +9 more
wiley   +1 more source