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Ab initio quantum chemistry methods
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Ab initio quantum chemistry methods
RIS
0.006
(Research Intensity Score)
Papers
982
Top papers
Ab-initio calculations for the study of the hydrogen storage properties of CsXH3 (X= Co, Zn) perovskite-type hydrides
2023 · 148 citations
A comparative ab initio analysis of the stability, electronic, thermodynamic, mechanical, and hydrogen storage properties of SrZnH3 and SrLiH3 perovskite hydrides through DFT and AIMD Approaches
2025 · 65 citations
Ab initio study of the structural, mechanical, optoelectronic and thermo-physical properties of XGaH5 (X=Ba, Ca, and Mg) compounds for hydrogen storage applications
2024 · 74 citations
Strong Axiality in a Dysprosium(III) Bis(borolide) Complex Leads to Magnetic Blocking at 65 K
2023 · 140 citations
A Complete Ab Initio View of Orbach and Raman Spin–Lattice Relaxation in a Dysprosium Coordination Compound
2021 · 213 citations
On the Origin of Raman Activity in Anatase TiO2 (Nano)Materials: An Ab Initio Investigation of Surface and Size Effects
2023 · 69 citations
Imaging moiré flat bands in three-dimensional reconstructed WSe2/WS2 superlattices
2021 · 216 citations
First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials
2020 · 340 citations
Design Principles for Trap-Free CsPbX 3 Nanocrystals: Enumerating and Eliminating Surface Halide Vacancies with Softer Lewis Bases
2018 · 620 citations
Newest papers
Homochiral toroidal spin state in Dy(III)-based single-molecule toroics
2026 · 9 citations
A comprehensive model for the electric double layer of stepped platinum electrodes
2026 · 8 citations
Tuning the hydrogen storage properties of KMgH3 through metal doping, vacancy engineering, and compressive strain: A first principles study
2026 · 3 citations
Charge transfer mechanism of CO adsorption on the surface of CeO2 and Mn-Doped CeO2 nanoparticles: an experimental and ab initio study
2026 · 2 citations
High-energy resolution X-ray spectroscopy reveals bonding characteristics of La3+ homologues of actinium radiopharmaceuticals
2026 · 2 citations
Upscaling from Ab Initio Atomistic Simulations to Electrode Scale: The Case of Manganese Hexacyanoferrate, a Cathode Material for Na-Ion Batteries
2026 · 1 citations
Zeeman LevelAnti-Crossing and Slow Magnetic Relaxationin an S-Functionalized Abnormal NHC-Supported Linear CoII3 Single-Molecule Magnet
2026
ControllingSpin-Vibrational Coupling and Spin Relaxationin Cu(II) Molecular Spin Qubits via Ligand Rigidity
2026
Net and Hidden Spin-Valley Locking Enable Ultrahigh Hole Mobility in Covalent Bulk WN$_2$
2026
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