Results 61 to 70 of about 15,459,849 (275)

Tunable Negative Thermal Expansion in Fe/Cr‐Substituted Nd2Co17 Compounds via Magnetoelastic Coupling

Advanced Science, EarlyView.
This study achieves anisotropic thermal expansion tuning in Nd2(Co1‐xFex)17‐yCry compounds via a magnetoelastic strategy. Variable‐temperature synchrotron X‐ray diffraction reveals that increased Fe content induces switchable lattice responses. Compositional control reduces the volume expansion coefficient αV by 20% (x═0.7) and modulates TC (442–625 K),
Jiayuan Li, Chenfei Qv, Haoran Tu, Qinfen Gu, Wayne D. Hutchison, Stewart J. Campbell, Zhenxiang Cheng, Wenquan Wang, Jianli Wang   +8 more
wiley   +1 more source

Advancing predictive modeling in computational chemistry through quantum chemistry, molecular mechanics, and machine learning

Discover Chemistry
Computational chemistry plays a critical role in advancing molecular science by bridging theoretical frameworks and experimental observations. It provides detailed insight into the structural, electronic, and reactive properties of molecules and ...
Adekunle B. Rowaiye, Abiodun Abidemi Folarin, Tobilola Akingbade, Joy C. Okoli, Oluwabukunmi Ifedamola Rowaiye, Temitope Ruth Folorunso, Doofan Bur   +6 more
doaj   +1 more source

Hybrid Basis and Multi-Center Grid Method for Strong-Field Processes

Atoms
We present a time-dependent framework that combines a hybrid basis, consisting of Gaussian-type orbitals (GTOs) and finite-element discrete-variable representation (FEDVR) functions, with a multicenter grid to simulate strong-field and attosecond ...
Kyle A. Hamer, Heman Gharibnejad, Luca Argenti, Nicolas Douguet   +3 more
doaj   +1 more source

ML Workflows for Screening Degradation‐Relevant Properties of Forever Chemicals

Advanced Science, EarlyView.
The environmental persistence of per‐ and polyfluoroalkyl substances (PFAS) necessitates efficient remediation strategies. This study presents physics‐informed machine learning workflows that accurately predict critical degradation properties, including bond dissociation energies and polarizability.
Pranoy Ray, Andrew R. Castillo, Manoj Kolel‐Veetil, Surya R. Kalidindi   +3 more
wiley   +1 more source

Synergistic Spin‐Polarization and Single‐Atom Engineering in Magnetic Heterojunctions for Efficient Solar Water Splitting

Advanced Science, EarlyView.
High‐throughput screening led to the identification of 67 Z‐scheme heterojunctions (comprising 2D magnetic transition metal halides and non‐magnetic transition metal chalcogenides). For CrI3/MoTe2 and CrI3/WTe2, electronic structure analysis demonstrated that synergistic crystallographic point group and built‐in electric field effects generate a ...
Hongyang Ren, Zhenzhou Guo, Huirong Wu, Peilin Huang, Jie Yang, Jie Zhang, Guangqian Ding, Hongkuan Yuan, Biao Wang   +8 more
wiley   +1 more source

Magnetoelectric Nanoparticle‐Based Wireless Brain–Computer Interface: Underlying Physics and Projected Technology Pathway

Advanced Science, EarlyView.
Magnetoelectric nanoparticles (MENPs) enable fully wireless, minutely invasive neuromodulation, and potentially neural recording, by converting magnetic into electric and, conversely, electric into magnetic fields, respectively, at high spatiotemporal resolution.
Elric Zhang, Max Shotbolt, Mostafa Abdel‐Mottaleb, Shawnus Chen, Victoria Andre, Jieyuan Tian, Jonathan Shulgach, Max Murphy, Brian Noga, Ping Liang, Darcy Griffin, Douglas Weber, Marta Pardo, Salvador Pane, Sakhrat Khizroev   +14 more
wiley   +1 more source

Accurate and convergent energetics of color centers by wavefunction theory

npj Computational Materials
The accurate description of in-gap states of point defects in semiconductors with significant multideterminant character presents a long-standing challenge for density functional theory (DFT) methods.
Zsolt Benedek, Ádám Ganyecz, Anton Pershin, Viktor Ivády, Gergely Barcza   +4 more
doaj   +1 more source

Correlations between MO Eigenvectors and the Thermochemistry of Simple Organic Molecules, Related to Empirical Bond Additivity Schemes [PDF]

, 2008
A bondingness term is further developed to aid in heat of formation (ΔfHº) calculations for C, N, O and S containing molecules. Bondingness originated from qualitative investigations into the antibonding effect in the occupied MOs of ethane.
Lee, Matthew Colin John
core  

Linewidths of C2H2 perturbed by H2: experiments and calculations from an ab initio potential

, 2008
International audienceIn this work we present a theoretical and experimental study of the acetylene–hydrogen system. A potential surface considering rigid monomers has been obtained by ab initio quantum chemistry methods.
Martínez, Raúl Z., Martinez, Raul Z,, Thibault, Franck, Corretja, Benoît, Viel, Alexandra, Martinez, Raul Z, E., Bermejo, Dionisio, Bussery-Honvault, Béatrice   +7 more
core   +1 more source

Type‐II Dirac Fermions in Monolayer In2O: Interplay of Magnetotransport, Spin Hall Effect, and Superconductivity

Advanced Science, EarlyView.
First‐principles calculations reveal that monolayer In2O${\rm In}_2{\rm O}$ hosts type‐II Dirac fermions near the Fermi level, which split into Weyl points under spin‐orbit coupling. The material exhibits negative and giant magnetoresistance, a pronounced spin Hall effect, and phonon‐mediated superconductivity at 1.5 K, establishing it as a unique ...
Qing‐Bo Liu, De‐Ming Feng, Wen‐Neng Zhao, Yu‐Yang Zhao, Lun Xiong, Xing‐Yi Tan, Hua‐Hua Fu   +6 more
wiley   +1 more source