Results 221 to 230 of about 205,731 (294)

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

Ab Initio Calculations of Quantum Light-Matter Interactions in General Electromagnetic Environments. [PDF]

J Chem Theory Comput
Svendsen MK, Thygesen KS, Rubio A, Flick J.   +3 more
europepmc   +1 more source

Effects of Induced Stress on Seismic Waves: Validation Based on Ab Initio Calculations. [PDF]

J Geophys Res Solid Earth, 2019
Tromp J, Marcondes ML, Wentzcovitch RMM, Trampert J.   +3 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

Formation Enthalpies of C₃ and C₄ Brominated Hydrocarbons: Bringing Together Classical Thermodynamics, Modern Mass Spectrometry, and High-Level Ab Initio Calculations. [PDF]

J Phys Chem A
Paulechka E, Kazakov A.
europepmc   +1 more source

Electronic properties of several two dimensional halides from ab initio calculations. [PDF]

Beilstein J Nanotechnol, 2019
Barhoumi M, Abboud A, Debbichi L, Said M, Björkman T, Rocca D, Lebègue S.   +6 more
europepmc   +1 more source

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

Symmetry‐Driven Unconventional Magnetoelectric Coupling in Perovskite Altermagnets: From Bulk to the Two‐Dimensional Limit

Advanced Science, EarlyView.
The symmetry‐driven coexistence of altermagnetism and (anti)ferroelectricity in perovskites shows a strong dimensional dependence. Upon reducing the system from bulk to the two‐dimensional limit, only C‐type antiferromagnetic order retains ferroelectrically switchable altermagnetism, whereas A‐ and G‐type orders become conventional antiferromagnets ...
Zhou Cui, Ziye Zhu, Xunkai Duan, Bowen Hao, Xianzhang Chen, Jiayong Zhang, Tong Zhou   +6 more
wiley   +1 more source

Effect of Dynamical Motion in ab Initio Calculations of Solid-State Nuclear Magnetic and Nuclear Quadrupole Resonance Spectra. [PDF]

Chem Mater
Wagle K, Rehn DA, Mattsson AE, Mason HE, Malone MW.   +4 more
europepmc   +1 more source

Interaction Mechanisms of Insensitive Explosive FOX-7 and Graphene Oxides from Ab Initio Calculations. [PDF]

Nanomaterials (Basel), 2019
Su Y, Sun Y, Zhao J.
europepmc   +1 more source