Suchergebnisse - "ELECTRONIC structure"

Understanding failures in electronic structure methods arising from the geometric phase effect.

Autoren: Kjønstad, Eirik F. Koch, Henrik

Quelle: Journal of Chemical Physics. 11/21/2025, Vol. 163 Issue 19, p1-10. 10p.

Schlagwörter: *ELECTRONIC structure, *GEOMETRIC quantum phases, *GROUND state (Quantum mechanics), *SCHRODINGER equation, *HILBERT space

ABACUS: An electronic structure analysis package for the AI era.

Autoren: Zhou, Weiqing Zheng, Daye Liu, Qianrui et al.

Quelle: Journal of Chemical Physics. 11/21/2025, Vol. 163 Issue 19, p1-46. 46p.

Schlagwörter: *DENSITY functional theory, *ELECTRONIC structure, *AB initio quantum chemistry methods, *OPEN source software, *ARTIFICIAL intelligence, *MACHINE learning

CT symmetry in nonlinear time-dependent electronic structure theories.

Autoren: Furche, Filipp Chen, Guo P.

Quelle: Journal of Chemical Physics. 11/7/2025, Vol. 163 Issue 17, p1-15. 15p.

Schlagwörter: *ELECTRONIC structure, *HAMILTONIAN systems, *EXCITATION energy (In situ microanalysis), *HARTREE-Fock approximation, *DENSITY functional theory

Block tensor decomposition: A dual-grid scheme with a formal O(N³) scale for THC decomposition of molecular systems.

Autoren: Zhang, Yueyang Xiong, Xuewei Wu, Wei et al.

Quelle: Journal of Chemical Physics. 11/7/2025, Vol. 163 Issue 17, p1-12. 12p.

Schlagwörter: *ELECTRONIC structure, *ELECTRON-electron interactions, *HARTREE-Fock approximation, *DIFFERENTIAL evolution, *HILBERT transform

A novel electronic structure-based prediction of interstitial strengthening in α-titanium.

Autoren: Faiz Akhtar, Md Gurao, Nilesh P. Bhowmick, Somnath

Quelle: Journal of Applied Physics. 11/7/2025, Vol. 138 Issue 17, p1-16. 16p.

Schlagwörter: *ELECTRONIC structure, *TITANIUM, *DENSITY functional theory, *ELASTOPLASTICITY, *ELECTRONIC density of states

Double-half-H2: A two-electron model system for benchmarking quantum chemical methods across multiple bond types and molecular conformations.

Autoren: O'Rourke, C. Crittenden, D. L.

Quelle: Journal of Chemical Physics. 10/14/2025, Vol. 163 Issue 14, p1-11. 11p.

Schlagwörter: *ELECTRONIC structure, *QUANTUM chemistry, *MOLECULAR conformation, *HYDROGEN, *COVALENT bonds

Band energy and electronic behavior of HfO2 on In2O3 thin films enhanced by oxygen annealing.

Autoren: Yu, Tung-Yuan Jan, Wen-Shin Wu, YewChung Sermon et al.

Quelle: Journal of Applied Physics. 10/14/2025, Vol. 138 Issue 14, p1-10. 10p.

Schlagwörter: *ELECTRONIC structure, *ENERGY bands, *HAFNIUM oxide, *THIN films, *ANNEALING of crystals, *OXYGEN

Experimental and DFT investigation of electronic structure, defect states, and visible luminescence in Co-doped ZnO nanocrystals.

Autoren: Aljawfi, Rezq Naji Bartling, Stephan Al-Yusufi, Mohammed et al.

Quelle: Journal of Applied Physics. 10/14/2025, Vol. 138 Issue 14, p1-11. 11p.

Schlagwörter: *DENSITY functional theory, *ELECTRONIC structure, *SURFACE defects, *ZINC oxide, *NANOCRYSTALS, *LUMINESCENCE

Structural and electronic properties of a novel egg-box-like 2D carbon allotrope: A first-principles study.

Autoren: Cao, Wenbin Wang, Xinyao Li, Wentao

Quelle: Journal of Applied Physics. 10/14/2025, Vol. 138 Issue 14, p1-10. 10p.

Schlagwörter: *ELECTRONIC structure, *CARBON, *SYMMETRY breaking, *SEMICONDUCTORS, *FERMI level

A new form of particle number conserving fermionic coherent states for electronic structure theory and electron dynamics.

Autoren: Shalashilin, Dmitrii V. Makhov, Dmitry V.

Quelle: Journal of Chemical Physics. 10/7/2025, Vol. 163 Issue 13, p1-6. 6p.

Schlagwörter: *COHERENT states, *ELECTRONIC structure, *ELECTRODYNAMICS, *WAVE functions, *COMBINATORICS

Interaction of gas molecules with cyclo[N]carbon: Size dependence and atomic doping modulation.

Autoren: Shi, Mingyang Cheng, Xiujuan Zhou, Xuying et al.

Quelle: Journal of Chemical Physics. 9/21/2025, Vol. 163 Issue 11, p1-12. 12p.

Schlagwörter: *CARBON, *ELECTRONIC structure, *GAS storage, *ADSORPTION (Chemistry), *CATIONS

Rethinking the Kohn–Sham inverse problem.

Autoren: Kaiser, Alexander Kümmel, Stephan

Quelle: Journal of Chemical Physics. 9/14/2025, Vol. 163 Issue 10, p1-17. 17p.

Schlagwörter: *DENSITY functional theory, *ELECTRONIC structure, *MONTE Carlo method, *QUANTUM mechanics, *STATISTICAL correlation

An excitation matched local correlation approach to excited state specific perturbation theory.

Autoren: Clune, Rachel Neuscamman, Eric

Quelle: Journal of Chemical Physics. 9/7/2025, Vol. 163 Issue 9, p1-10. 10p.

Schlagwörter: *PERTURBATION theory, *ELECTRONIC structure, *CHARGE transfer, *COMPUTATIONAL chemistry, *ELECTRON configuration

Charge localization in diatomic ions investigated with a new dipole moment driven approach. Test for Ne2+ and (ArNe)⁺.

Autoren: Ćosićová, Martina Leininger, Thierry Kalus, René et al.

Quelle: Journal of Chemical Physics. 7/28/2025, Vol. 163 Issue 4, p1-9. 9p.

Schlagwörter: *ELECTRONIC structure, *DIMERIC ions, *DIPOLE moments, *AB-initio calculations, *NOBLE gases, *IONS, *ELECTRIC charge, *CATIONS

Spin-generator coordinate method for electronic structure.

Autoren: Ayati, Amir Burton, Hugh G. A. Bultinck, Patrick et al.

Quelle: Journal of Chemical Physics. 7/28/2025, Vol. 163 Issue 4, p1-17. 17p.

Schlagwörter: *ELECTRONIC structure, *SPIN-spin interactions, *ELECTRON configuration

Exploring the Ligand Chemical Space with Computational Tools and its Effect on the Electronic Structure of Spin-Crossover of Different Complexity

Autoren: Navarro i Maestro, Laia

Weitere Verfasser: University/Department: Universitat de Barcelona. Facultat de Química

Thesis Advisors: Cirera Fernández, Jordi, Ruiz Sabín, Eliseo, Aullón López, Gabriel

Quelle: TDX (Tesis Doctorals en Xarxa)

Schlagwörter: Compostos de coordinació, Compuestos de coordinación, Coordination compounds, Estructura electrònica, Estructura electrónica, Electronic structure, Metalls de transició, Metales de transición, Transition metals, Teoria del funcional de densitat, Funcionales de densidad, Density functionals, Ciències Experimentals i Matemàtiques

Dateibeschreibung: application/pdf

Zugangs-URL: http://hdl.handle.net/10803/695508

Re-examination of important defect complexes in silicon: From microelectronics to quantum computing.

Autoren: Filippatos, P. P. Chroneos, A. Londos, C. A.

Quelle: Journal of Applied Physics. 6/21/2025, Vol. 137 Issue 23, p1-10. 10p.

Schlagwörter: *ELECTRONIC structure, *QUANTUM computing, *MANUFACTURING processes, *ATOMS, *MICROELECTRONICS

Towards understanding the driving forces of the formation of multicomponent compounds: The case of complex oxides.

Autoren: Novoselov, Dmitry Y. Korotin, Dmitry M. Mazannikova, Mary A. et al.

Quelle: Journal of Chemical Physics. 5/28/2025, Vol. 162 Issue 20, p1-8. 8p.

Schlagwörter: *CHEMICAL bonds, *ELECTRONIC structure, *COMPLEX compounds, *IONIC bonds, *ELECTRONEGATIVITY

Passivation of localized states in GaAs/GaNAs core/Shell nanowires by post-growth hydrogenation.

Autoren: Jansson, Mattias Nosenko, Valentyna V. Hemmingsson, Carl et al.

Quelle: Journal of Applied Physics. 5/28/2025, Vol. 137 Issue 20, p1-7. 7p.

Schlagwörter: *OPTICAL materials, *ELECTRONIC structure, *HYDROGENATION, *PASSIVATION, *NITRIDES

超薄有机分子层修饰 Ni(OH)2 负载缺电子 Ru 促进 H* 脱附实现高效碱性析氢.

Alternate Title: Ultrathin organic-modified Ni(OH)2 anchoring electron-deficient Ru boosts alkaline hydrogen evolution via enhanced H* desorption.

Autoren: 许娜 李慢慢 刘宾 et al.

Quelle: Journal of China University of Petroleum. Oct2025, Vol. 49 Issue 5, p236-245. 10p.

Schlagwörter: HYDROGEN evolution reactions, ELECTRONIC structure, THIN films, ELECTROCHEMICAL analysis, METAL nanoparticles, DESORPTION kinetics, WATER alkalinity, NICKEL oxide