Results 211 to 220 of about 174,741 (346)
Ab initiocalculations of structural and electronic properties of CdTe clusters [PDF]
, 2007 Somesh Kr. Bhattacharya +1 more
openalex +1 more source
Lifshitz Transition in Correlated Topological Semimetals
Advanced Science, EarlyView.Theoretical calculations reveal that in YPtBi and GdPtBi, strong electronic correlations shift topological Dirac nodes away from the Fermi level by forming large hole pockets. This effect is sensitive to temperature and arises from interactions among 4d or 4f electrons, offering insights into Fermi surface engineering in quantum materials.
Byungkyun Kang +4 more
wiley +1 more source
Atomic Tuning of Metal‐Support Interactions for Pathway‐Selective CO2 Photoreduction on TiO2
Advanced Science, EarlyView.Single‐atom Fe and Cu catalysts anchored on TiO2 steer photocatalytic CO2 reduction toward distinct pathways. Fe sites favor rapid *CO desorption and selective CO formation, whereas Cu sites stabilize *CHO intermediates, enabling deep reduction and C─C coupling. Combined spectroscopy and DFT calculations reveal how metal–support interactions and oxygen
Dongyun Kim +13 more
wiley +1 more source
Identifying stereoisomers by ab-initio calculation of secondary isotope shifts on NMR chemical shieldings. [PDF]
Molecules, 2014 Böhm KH, Banert K, Auer AA.
europepmc +1 more source
Advanced Science, EarlyView.Ferroelectric phase stability in Hf₀.5Zr₀.5O2 films is enhanced by confinement to the (111) crystal orientation, as demonstrated by first‐principles calculations and experiments. Polarization approaching its maximum value is achieved through selective ferroelectric switching paths, which are further tuned by oxygen vacancies and cation doping to ...
Fatoye Sawyerr +14 more
wiley +1 more source
Beyond the Edge: Basal‐Plane Defects as the Dominant Catalytic Sites in Sulfur‐Doped Graphene
Advanced Science, EarlyView.Identification of basal‐plane sites in sulfur‐doped graphene challenges the conventional edge‐focused catalytic picture. Sulfur dopants together with inevitable oxygen‐containing groups modulate local charge and spin distributions, enhancing lithium binding and activating ORR/NRR intermediates.
Xuanhao Yuan +5 more
wiley +1 more source
Diffusion–Model–Driven Discovery of Ferroelectrics for Photocurrent Applications
Advanced Science, EarlyView.We developed a diffusion model–based generative AI and high‐throughput screening framework that accelerates the discovery of photovoltaic ferroelectrics. By coupling AI driven crystal generation with machine learning and DFT screening, we identified Ca3P2 and LiCdP as new ferroelectric materials exhibiting strong polarization, feasible switching ...
Byung Chul Yeo +3 more
wiley +1 more source
Mechanistic Analysis of Large Atomic Models of Molten Salt
Advanced Science, EarlyView.This work uncovers the physical mechanism of large atomic models for molten salts by linking atomic contribution to electronic structure features. We demonstrate that energy predictions are physically determined by the local occupancy of frontier orbitals.
Yuliang Guo +3 more
wiley +1 more source