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

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

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

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.

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.

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.

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.

Electronic structure and band-edge engineering of Sc-doped g-C₃N₄: a first-principles study.

Authors: Srivastava, Abhay P. Pandey, Brijesh K.

Source: Discover Chemistry. 4/30/2026, Vol. 3 Issue 1, p1-24. 24p.

Defect Driven Electronic Structure Reconfiguration and Hierarchical Phonon Suppression in Ag2Se Thermoelectrics.

Authors: Gou, Yineng Li, Mengyao Lyu, Fang et al.

Source: Advanced Science. Apr2026, p1. 11p. 7 Illustrations.

Electronic Structure, Ligand Effects, and Chemical Reactivity of the Ground and Low-Lying Excited Electronic States of NpO 3+.

Authors: Gregory, Taylor Miliordos, Evangelos

Source: Molecules. Apr2026, Vol. 31 Issue 8, p1258. 14p.

Mechanistic Analysis of Large Atomic Models of Molten Salt.

Authors: Guo, Yuliang Sun, Xiaobo Xi, Xiaoli et al.

Source: Advanced Science. 4/17/2026, Vol. 13 Issue 22, p1-8. 8p.

Why Computational Photochemistry Is Challenging and Will Probably Remain So: A Quantum Chemist's Perspective.

Authors: Dreuw, Andreas¹ (AUTHOR) dreuw@uni-heidelberg.de

Source: Advanced Science. Apr2026, Vol. 13 Issue 21, p1-10. 10p.