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

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.

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.

RbYS2电子结构、光学性质及本征缺陷诱导p 型 导电性的第一性原理研究.

Alternate Title: First-Principles Study on Electronic Structure, Optical Properties, and Intrinsic Defect-Induced p-Type Conductivity of RbYS2.

Authors: 邹江 谢泉

Source: Journal of Synthetic Crystals. May2026, Vol. 55 Issue 5, p782-790. 9p.

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.

ROLE OF KINETIC EXCHANGE AND COULOMB INTERACTION IN BONDING OF HYDROGEN MOLECULAR SYSTEMS AND EXCITED STATES.

Authors: HENDZEL, MACIEJ KUTERBA, PIOTR SPAŁEK, JÓZEF

Source: Acta Physica Polonica B. 2026, Vol. 57 Issue 5, p5-A18.1-5-A18.14. 14p.

RETRACTED: Electronic Structure Modulation of VS Monolayers through Cr, Ni, Nb, Zr and Te Doping: A DFT Investigation.

Authors: Shenoy, U. Rohan H. Gupta, Bhavya Mayya, Karthikeya R. et al.

Source: EPJ Web of Conferences. 3/18/2026, Vol. 359, p1-8. 8p.

Electronic Structures of Framework‐Substituted Type‐I Tin Clathrate Semiconductors.

Authors: Xue, Dong Deng, Yanbin Myles, Charles W. et al.

Source: Advances in Condensed Matter Physics. 4/29/2026, Vol. 2026, p1-12. 12p.

Subjects: Electronic structure, Clathrate compounds, Band gaps, Density functional theory, Bulk modulus, Semiconductors, Chemical stability

First principles study on the effects of N, Mn, Co, Ni, and Cu on the electronic structure and mechanical properties of austenitic steel.

Authors: Wang, Ting Liu, Xiangjun Yang, Peihong et al.

Source: Metallurgical Research & Technology. 2026, Vol. 123 Issue 2, p1-11. 11p.

Subjects: Austenitic steel, Electronic structure, Chemical elements, Doping agents (Chemistry), Ab-initio calculations, Mechanical behavior of materials, Transition metals, Stability (Mechanics)

Computational Screening of Bonding-Controlled Electronic Structures in One-Dimensional Cu/Ag-Based Hybrid Semiconductors.

Authors: Liu, Zhongwei Yang, Xiaoyu He, Xin et al.

Source: Materials (1996-1944). Apr2026, Vol. 19 Issue 7, p1393. 14p.

Subjects: Orbital hybridization, Electronic structure, Ab-initio calculations, Optical materials, Organic semiconductors

Effect of Electrode Potential on Oxygen Adsorption and Electronic Structure on WC (0001) Surface: An Implicit Solvent DFT Study.

Authors: Wang, Li Wei, Jiawei Yin, Chaofan et al.

Source: Materials (1996-1944). Mar2026, Vol. 19 Issue 6, p1129. 8p.

Subjects: Electrode potential, Electronic structure, Oxygen reduction, Chemisorption, Density functionals, Tungsten catalysts, Tungsten carbide, Solvents

Stress-Doped Interface Synergy: Unraveling the Atomic-Scale Corrosion Initiation of Al/Al 2 Cu Interfaces with Fe–Si Additions in Chloride Environments.

Authors: Li, Shuang Wang, Wenyan Xie, Jingpei et al.

Source: Materials (1996-1944). Mar2026, Vol. 19 Issue 5, p1026. 34p.

Subjects: Chloride ions, Electronic structure, Ab-initio calculations, Iron-silicon alloys, Corrosion prevention, Strains & stresses (Mechanics)

Atomic-Scale Insights into Alloying-Induced Interfacial Stability, Adhesion, and Electronic Structure of Mg/Al 3 Y Interfaces.

Authors: Zhou, Yunxuan Gao, Liangjuan Hou, Quanhui et al.

Source: Materials (1996-1944). Feb2026, Vol. 19 Issue 3, p562. 18p.

Subjects: Interface stability, Electronic structure, Composite materials, Density functional theory, Cohesion