Results 121 to 130 of about 15,459,849 (275)
Intrinsic i$i$‐Wave Altermagnetism in 2D Graphene Superlattices
Advanced Science, EarlyView.Altermagnetism has so far been mostly proposed in transition metals compounds. Here we show that monolayer and bilayer graphene antidot superlattices realize a carbon‐based i‐wave altermagnet. This is demonstrated with a combination of symmetry analysis, first principles methods and effective models, featuring a six‐fold spin splitting texture in ...
Cuiju Yu, Jose L. Lado
wiley +1 more source
A comprehensive exploration of structural and electronic properties of molybdenum clusters
APL MaterialsMolybdenum clusters, characterized by their unique structure and intriguing catalytic properties, have gained significant attention in recent years. In several existing studies, density functional theory (DFT) methods have been used to find the lowest ...
Yao Wei +2 more
doaj +1 more source
Molecular Rectification: Mechanisms, Modulation Strategies, and Device Realization
Advanced Science, EarlyView.This review focuses on molecular rectification, from its fundamental mechanisms and modulation strategies to device realization. It summarizes the theoretical framework, modulation strategies, fabrication techniques, characterization methods, and modeling and simulation of molecular rectifiers, while discussing challenges and future directions for ...
Junnan Guo +8 more
wiley +1 more source
Treating hydrogen bonding in ab initio calculation of biopolymers
, 2006 We present a general scheme to treat backbone hydrogen bonding in protein using the molecular fractionation with conjugate caps (MFCC) approach. In this approach, molecular caps are employed to mimic the hydrogen bonding environment of protein fragments ...
Mei, Y +4 more
core +1 more source
Advanced Electronic Materials, EarlyView.Self‐compensation effects attributed to doping‐dependent shift‐defects at APBs Validation of Hall data for VRH transport near the MIT Persistence of VRH transport for any SiH4 flow in Si‐doped κ‐Ga2O3 due to high compensation coupling transport and EPR data as strategy to study electronic properties and doping T‐dependence of transport data agrees with
Antonella Parisini +9 more
wiley +1 more source
AB INITIO TEST STUDY ON THE VERTICAL EXCITATION ENERGY OF COAr
, 2003 Author Institution: Department of Chemistry, Simon Bolivar University; Department of Chemistry and Biochemistry, Baylor University; Department of Chemistry, Wilkes University; Department of Chemistry, Simon Bolivar UniversityAccurate ab initio potential ...
Salazar, Mary C. +3 more
core
Computing the aqueous solubility of organic drug-like molecules and understanding hydrophobicity [PDF]
, 2015 This thesis covers a range of methodologies to provide an account of the current (2010-2014) state of the art and to develop new methods for solubility prediction.
Mcdonagh, James, McDonagh, James L.
core
Advanced Electronic Materials, EarlyView.ABSTRACT Magnetic 2‐dimensional (2D) van der Waals (vdW) materials have garnered tremendous attention. The vdW ferromagnet Fe5Ge1Te2 has a Curie temperature Tc of ≈ 270 K, which is tailorable by tuning the stoichiometry and the Fe deficiency to reach room temperature.
Chih‐Yu Lee +7 more
wiley +1 more source
Advances And Applications Of Static And Dynamic Correlation Methods In Ab-Initio Quantum Chemistry [PDF]
, 2010 Computational chemistry has made remarkable progress in the last couple of decades due to the availability of better and more powerful computers. However, there is definitely more room for improvement.
Ghosh, Debashree
core
Advanced Electronic Materials, EarlyView.Composition‐dependent structural evolution in GeXSe1‐X selector‐only memory (SOM) is correlated with device switching behavior. Increasing Ge strengthens network rigidity, suppresses atomic motion, and stabilizes threshold switching, while narrowing the memory window. The revealed structure–property relationship provides a guideline for compositionally
Tien Anh Nguyen +9 more
wiley +1 more source