Results 161 to 170 of about 1,610,034 (354)

When should unconstitutionality mean void ab initio? [PDF]

, 1994
This article considers the effect of a court determination that a law is unconstitutional. It looks at how activities that have been regulated pursuant to the unconstitutional law should be dealt with.
Fitzgerald, Brian F.
core  

Deciphering Short‐Range Order in 2D Transition Metal Dichalcogenides: From Origin to Multi‐Scale Property Modulation

Advanced Science, EarlyView.
Short‐range order in 2D transition metal dichalcogenides is revealed as a new design paradigm. Driven by chemical affinity and atomic size, it governs properties across scales. Weak ordering tunes site‐resolved magnetism and d‐band centers, while strong ordering eliminates gap states to open band gaps.
Hanyu Liu, Linggang Zhu, Jian Zhou, Zhimei Sun   +3 more
wiley   +1 more source

Revealing the Chemical Nature of Functional Groups on Graphene Oxide by Integrating Potentiometric Titration and Ab Initio Calculations. [PDF]

ACS Omega, 2023
Tao W, Lan Y, Zhang J, Zhu L, Liu Q, Yang Y, Yang S, Tian G, Zhang S.   +8 more
europepmc   +1 more source

Diverse Landscape of Tunable Magnetic, Topological, and Ferroelectric States in 2D Ti3Se3Te2

Advanced Science, EarlyView.
Ti3Se3Te2 emerges as a multifunctional 2D van der Waals platform. The monolayer is a dynamically stable ferromagnetic quantum anomalous Hall insulator. In bilayers, two stacking configurations yield distinct phases: AA‐stacking hosts an altermagnetic quantum spin Hall insulator, while AA′‐stacking exhibits three‐state in‐plane ferroelectricity ...
Jiangtao Yu, Jingbo Bai, Yali Yang, Shifeng Qian, Xiaotian Wang, Zhuhong Liu   +5 more
wiley   +1 more source

Alloying Effect on Transformation Strain and Martensitic Transformation Temperature of Ti-Based Alloys from Ab Initio Calculations. [PDF]

Materials (Basel), 2023
Fang H, Xu X, Zhang H, Sun Q, Sun J.
europepmc   +1 more source

Exploring the performance of an active magnetic refrigeration device using Ni₂MnSb: Monte Carlo and Ab initio calculations [PDF]

Abdeldjalil Ghediri, Younes Chiba, Abdelhalim Tlemçani, Abdelali Boukaoud, Djamel Sebbar   +4 more
openalex   +1 more source

Approximate ab initio calculations and the method of molecular fragments [PDF]

, 1975
A two stage approach to performing ab initio calculations on medium and large sized molecules is described. The first step is to perform SCF calculations on small molecules or molecular fragments using the OPIT Program.
Brailsford, David F.
core  

High‐Throughput Screening and Interpretable Machine Learning for Rational Design of Bimetallic Catalysts for Methane Activation

Advanced Science, EarlyView.
ABSTRACT Methane's efficient catalytic removal is vital for sustainable development. Bimetallic catalysts, though promising for methane activation, pose a design challenge due to their complex compositional space. This work introduces an integrated framework that combines high‐throughput density functional theory (DFT) and interpretable machine ...
Mingzhang Pan, Tian Zhang, Jiawei Dong, Yubao Xie, Kaifeng Zhong, Wei Guan, Haiqiao Wei, Changcheng Fu, Yaqiong Su   +8 more
wiley   +1 more source

Possibilities of Controlling the Quantum States of Hole Qubits in an Ultrathin Germanium Layer Using a Magnetic Substrate: Results from ab Initio Calculations. [PDF]

Nanomaterials (Basel), 2023
Chibisov AN, Chibisova MA, Prokhorenko AV, Obrazcov KV, Fedorov AS, Yu YX.   +5 more
europepmc   +1 more source

Ab Initio Thermoelectric Transport Calculations of Alloyed Half‐Heuslers

Advanced Science, EarlyView.
The effect of alloying on the electronic transport of half‐Heusler thermoelectric materials is explored using a fully ab initio approach. A novel method is developed that combines calculations of alloyed supercells with Boltzmann transport, considering the full energy and momentum dependent scattering processes from first principles extracted ...
Ankit Kumar, Bhawna Sahni, Neophytos Neophytou   +2 more
openalex   +2 more sources