Search Results - "Electronic structure"

Exploration of the Electronic and Catalytic Properties of [Co 5 MS 8 (PEt 3) 5 ] 1+ Nanoclusters: A Computational Study.

Authors: Havenridge, Shana Miller, Audrey Grace Liu, Cong

Source: Nanomaterials (2079-4991). May2026, Vol. 16 Issue 10, p587. 16p.

Subjects: Catalysis, Electronic structure, Carbon dioxide reduction, Ligand binding (Biochemistry), Hydrogen evolution reactions, Transition metals, Doping agents (Chemistry), Cobalt sulfide

Metallic Nature and Optical Anisotropy in CsLa: A CASTEP‐Based Investigation.

Authors: Rahman, Mosfiqur Tanisa, Nilufer Yesmin Parvez, Asif et al.

Source: Advances in Condensed Matter Physics. 5/19/2026, Vol. 2026, p1-9. 9p.

Subjects: Anisotropy, Electronic structure, Electric conductivity, Infrared technology, Dielectric properties, Density functional theory, Cesium compounds

An exciting Approach to Theoretical Spectroscopy.

Authors: Raya‐Moreno, Martí Buccheri, Alexander Dasch, Noah Alexy et al.

Source: Advanced Science. Jul2026, p1. 48p. 28 Illustrations.

Coupled optimization of electronic and lattice structure for sodium storage stability in layered sodium vanadate cathodes.

Authors: Yang, Haofei Li, Wenbin Xu, Jintao et al.

Source: eScience / Dianhuaxue. Jul2026, Vol. 6 Issue 4, p1-11. 11p.

Study of the electronic structure and pharmacokinetic properties of substituted thiourea linkages using density functional theory.

Authors: Verma, Rahul Kushwaha, Pankaj Kumar Panday, Anoop Kumar et al.

Source: Discover Chemistry. 6/27/2026, Vol. 3 Issue 1, p1-22. 22p.

Superconducting phase diagram of multilayer square-planar nickelates.

Authors: Pan, Grace A. Segedin, Dan Ferenc TenHuisen, Sophia F. R. et al.

Source: Science. 6/25/2026, Vol. 392 Issue 6805, p1390-1395. 6p.

Subjects: Superconductivity, Phase diagrams, Heterostructures, Electronic structure, High temperature superconductors, Nickel

Tuning Electronic Structure and Piezoresistivity of Graphene by Monovacancy Defect Concentration: A First-Principles Investigation.

Authors: Wei, Shengsheng Wang, Shuaituan Su, Ningning et al.

Source: Molecules. Jun2026, Vol. 31 Issue 12, p2007. 16p.

Strain Tuning the Occupation of Candidate Topological Weyl States in W‐Doped MoTe2.

Authors: Lanz, Amon Tkach, Olena Lytvynenko, Yaryna et al.

Source: Advanced Science. Jun2026, p1. 10p. 6 Illustrations.

Cost-effective computation of CCSD(T) energies via fragmentation.

Authors: Sharma, Simran Gadre, Shridhar R. Maitra, Rahul et al.

Source: Discover Molecules (3004-9350). 6/7/2026, Vol. 3 Issue 1, p1-14. 14p.

Lifshitz Transition in Correlated Topological Semimetals.

Authors: Kang, Byungkyun Kim, Myoung‐Hwan Park, Chul Hong et al.

Source: Advanced Science. 6/4/2026, Vol. 13 Issue 31, p1-11. 11p.

A lead(I) dimer supported by an amidinate ligand.

Authors: Smith, George W.A. Neale, Samuel E. McMullin, Claire L. et al.

Source: Canadian Journal of Chemistry. 2026, Vol. 104 Issue 6, p487-494. 8p.

Effect of Nb Segregation on the Stability of the FeΣ3(111) Grain Boundary by First Principles Investigation.

Authors: Zhang, Lei Luo, Xiaoyang Shen, Jiawei et al.

Source: Metals (2075-4701); Jun2026, Vol. 16 Issue 6, p598, 20p

Magnetic Field Induced Spin State Optimization in Fe-Co Dual-Active Centers for Superior Trifunctional Water Splitting.

Authors: Zheng, Yi Luo, Xin Li, Sizhe et al.

Source: Coatings (2079-6412); Jun2026, Vol. 16 Issue 6, p659, 15p

Adsorption and Electronic Structure of Imidazole-Based Inhibitors on Fe(100): A Combined DFT and DFTB Study.

Authors: Navarrete-Mosquera, Andrea Palomares-Báez, Juan Pedro Soto-Rojo, Rody et al.

Source: Organics. Jun2026, Vol. 7 Issue 2, p21. 19p.

Electronic Structure Reorganization in MPS3 via d‐Shell‐Selective Alkali Metal Doping.

Authors: Nitschke, Jonah Elias Bhumla, Preeti Willershausen, Till et al.

Source: Advanced Science. May2026, Vol. 13 Issue 27, p1-11. 11p.

Ab initio study of HfPdY (Y = Si, Ge, Sn): insights into electronic, optical, and thermoelectric behavior.

Authors: Balogun, Rilwan O. Otete, I. Ejelonu, C. A. et al.

Source: Discover Chemistry. 5/6/2026, Vol. 3 Issue 1, p1-14. 14p.

Organic Photovoltaics Spectral Overlap Prediction Based on Electronic Structure Descriptors and Explainable Machine Learning.

Authors: Toprak, Ayşegül Thomas, K. R. Justin

Source: International Journal of Photoenergy. 5/5/2026, Vol. 2026, p1-9. 9p.

Electronic Energy Structure of Sc-doped GaAs.

Authors: Ilchuk, H. A. Semkiv, I. V. Krukovskyi, S. I. et al.

Source: Journal of Nano- & Electronic Physics; 2026, Vol. 18 Issue 3, p03029-1-03029-7, 7p

Modulating Electronic Structure of Carbon Nitride Oligomer Through Benzene-Ring Bridging and Oxygen Doping for Boosting H 2 O 2 Photosynthesis.

Authors: Dong, Zhaocen Wang, Meng Zhang, Yu et al.

Source: Catalysts (2073-4344). May2026, Vol. 16 Issue 5, p442. 17p.

HYBRIDIZATION EFFECTS IN CeCoIn5 STUDIED BY ANGLE-RESOLVED PHOTOEMISSION SPECTROSCOPY.

Authors: KURLETO, R. ROSMUS, M. WALCZAK, Ł. et al.

Source: Acta Physica Polonica B. 2026, Vol. 57 Issue 5, p5-A20.1-5-A20.10. 10p.