Suchergebnisse - "MOLECULAR orbitals"

A direct diabatic states construction method with consistent orbitals for valence and Rydberg states.

Autoren: Jin, Jiamin Qu, Zexing Liu, Chungen

Quelle: Journal of Chemical Physics. 8/14/2025, Vol. 163 Issue 6, p1-10. 10p.

Schlagwörter: *DIABATIC electron transfer, *MOLECULAR orbitals, *RYDBERG states, *WAVE functions, *POTENTIAL energy, *CHARGE transfer kinetics

Hybridization and coherence in subshell differential intercluster plasmonic decay in Na20@C240.

Autoren: Shaik, Rasheed Varma, Hari R. El-Amine Madjet, Mohamed et al.

Quelle: Journal of Chemical Physics. 6/28/2025, Vol. 162 Issue 24, p1-11. 11p.

Schlagwörter: *MOLECULAR orbitals, *IONIZATION energy, *ORBITAL hybridization, *CHARGE exchange, *POLAR effects (Chemistry)

Characterization of the hemithioindigo photoswitch and its derivatives with x-ray photoabsorption and photoemission spectroscopies.

Autoren: Oberti, L. Avaldi, L. Bolognesi, P. et al.

Quelle: Journal of Chemical Physics. 6/28/2025, Vol. 162 Issue 24, p1-17. 17p.

Schlagwörter: *PHOTOELECTRON spectroscopy, *MOLECULAR orbitals, *OPTICAL materials, *MOLECULAR motor proteins, *X-ray spectroscopy

Origins of NpO2²⁺ XAS features: Hydrated compared to isolated NpO2²⁺.

Autoren: Bagus, Paul S. Nelin, Connie J. Trumm, Michael et al.

Quelle: Journal of Chemical Physics. 5/28/2025, Vol. 162 Issue 20, p1-13. 13p.

Schlagwörter: *MOLECULAR orbitals, *X-ray absorption, *EXCITED states, *X-ray spectroscopy, *HYDRATION

Deciphering σ-aromaticity and transition-metal-directed structural evolution in RuSi12⁻/RuSi12 clusters: Synergistic photoelectron spectroscopy and ab initio insights.

Autoren: Lu, Sheng-Jie¹ (AUTHOR) lushengjie@iccas.ac.cn

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

Schlagwörter: *PHOTOELECTRON spectroscopy, *MOLECULAR orbitals, *ELECTRON delocalization, *ANIONS spectra, *CHARGE transfer

Deciphering the structural code for the face-centered-cubic ligand protected intermetallic AuAg nanoclusters.

Autoren: Wang, Endong Gao, Yi

Quelle: Journal of Chemical Physics. 3/28/2025, Vol. 162 Issue 12, p1-9. 9p.

Schlagwörter: *CONDUCTION electrons, *MOLECULAR orbitals, *DENSITY functional theory, *ISOMERS, *GOLD clusters, *OPTICS

The structural resemblance between InSin⁻ and Sin+1 (n = 3–11): Anion photoelectron spectroscopy and density functional calculations.

Autoren: Gao, Zhao-Ou Xu, Xi-Ling Farooq, Umar et al.

Quelle: Journal of Chemical Physics. 3/21/2025, Vol. 162 Issue 11, p1-14. 14p.

Schlagwörter: *MOLECULAR orbitals, *PHOTOELECTRON spectroscopy, *CHEMICAL bonds, *ELECTRON pairs, *ELECTRONIC structure

On the entanglement of chromophore and solvent orbitals.

Autoren: Ji, Xinwei Pei, Zheng Huynh, Kim Ngan et al.

Quelle: Journal of Chemical Physics. 2/14/2025, Vol. 162 Issue 6, p1-14. 14p.

Schlagwörter: *FRONTIER orbitals, *MOLECULAR orbitals, *DENSITY matrices, *CHROMOPHORES, *SOLVENTS

An efficient approach to estimate electronic couplings in molecular pairs using molecular orbital grids.

Autoren: Rubert-Albiol, Raquel Aranda, Daniel Ortí, Enrique et al.

Quelle: Journal of Chemical Physics. 2/14/2025, Vol. 162 Issue 6, p1-12. 12p.

Schlagwörter: *MOLECULAR orbitals, *OVERLAP integral, *MOLECULAR crystals, *CHARGE exchange, *ELECTRONIC structure, *ORGANIC semiconductors

Nature and stability of the chemical bond in H3C–XHn (XHn = CH3, NH2, OH, F, Cl, Br, I).

Autoren: Vermeeren, Pascal Bickelhaupt, F. Matthias

Quelle: Journal of Chemical Physics. 1/28/2025, Vol. 162 Issue 4, p1-11. 11p.

Schlagwörter: *MOLECULAR orbitals, *CHEMICAL stability, *BOND energy (Chemistry), *CHEMICAL bonds, *ELECTRONIC structure

The divide expand consolidate scheme for unrestricted second order Møller–Plesset perturbation theory ground state energies.

Autoren: Johansen, Magnus Bukhave Hillers-Bendtsen, Andreas Erbs Corzo, Hector H. et al.

Quelle: Journal of Chemical Physics. 1/21/2025, Vol. 162 Issue 3, p1-8. 8p.

Schlagwörter: *GROUND state energy, *MOLECULAR orbitals, *PERTURBATION theory, *PARALLEL algorithms, *ELECTRONIC equipment

Enhancing the accuracy of XPS calculations: Exploring hybrid basis set schemes for CVS-EOMIP-CCSD calculations.

Autoren: Delgado, Alexis A. A. Matthews, Devin A.

Quelle: Journal of Chemical Physics. 1/21/2025, Vol. 162 Issue 3, p1-15. 15p.

Schlagwörter: *X-ray spectra, *MOLECULAR orbitals, *IONIZATION energy, *ELECTRONIC structure, *SMALL molecules

Direct Givens rotation method based on error back-propagation algorithm for self-consistent field solution.

Autoren: Oshima, Rei Nakai, Hiromi

Quelle: Journal of Chemical Physics. 1/7/2025, Vol. 162 Issue 1, p1-13. 13p.

Schlagwörter: *MATRIX exponential, *MOLECULAR orbitals, *DENSITY functional theory, *UNITARY transformations, *TAYLOR'S series

When dephasing fails: Thermodynamic consequences of decoherence models in quantum transport.

Autoren: Erdogan, E. Bergfield, J. P.

Quelle: Journal of Chemical Physics; 10/28/2025, Vol. 163 Issue 16, p1-15, 15p

Schlagwörter: QUANTUM interference, THERMODYNAMICS, ELECTRONIC structure, MOLECULAR orbitals, INFORMATION retrieval

Polarization and basis set superposition error in interaction energies in the fragment molecular orbital method.

Autoren: Fedorov, Dmitri G.

Quelle: Journal of Chemical Physics; 10/14/2025, Vol. 163 Issue 14, p1-12, 12p

Schlagwörter: POLARIZATION (Electricity), SUPERPOSITION (Optics), MOLECULAR orbitals, CHARGE transfer, WATER clusters

Encapsulation-induced hypsochromic shift of emission properties from a cationic Ir(III) complex in a hydrogen-bonded organic cage: A theoretical study.

Autoren: Uratani, Hiroki Horiuchi, Shinnosuke

Quelle: Journal of Chemical Physics. 11/28/2024, Vol. 161 Issue 20, p1-7. 7p.

Schlagwörter: *MOLECULAR orbitals, *EXCITED states, *SPACE vehicles, *CHEMICAL properties, *PHOTOLUMINESCENCE

Impact of chlorine substitution on valence orbitals and ionization dynamics in 3-chloropyridine: Insights from high-resolution vacuum ultraviolet mass-analyzed threshold ionization study.

Autoren: Park, Sung Man Kim, Hyojung Kwon, Chan Ho

Quelle: Journal of Chemical Physics. 11/7/2024, Vol. 161 Issue 17, p1-11. 11p.

Schlagwörter: *FRONTIER orbitals, *MOLECULAR orbitals, *VIBRATIONAL spectra, *VIBRONIC coupling, *ISOMERISM

Chemical information from XPS: Theory and experiment for Ni(OH)2.

Autoren: Bagus, Paul S. Nelin, Connie J. Mergelsberg, Sebastian T. et al.

Quelle: Journal of Chemical Physics. 10/28/2024, Vol. 161 Issue 16, p1-10. 10p.

Schlagwörter: *X-ray photoelectron spectroscopy, *MOLECULAR orbitals

Insights into adsorptions of SHMe, SMe2, and thiophene on Ni-decorated Mg4O4 nanoclusters: a quantum chemical investigation.

Autoren: Ghiasi, Reza Shajari, Nahid

Quelle: Phosphorus, Sulfur & Silicon & the Related Elements. 2025, Vol. 200 Issue 12, p942-952. 11p.

Schlagwörter: *QUANTUM chemistry, *MOLECULAR orbitals, *THERMODYNAMICS, *SULFIDES, *PHYSISORPTION, *THIOPHENES, *DIMETHYL sulfide

An Iterative Correction of Wavefunction Using a Residual Vector for Efficient Calculations of Ab Initio Energy.

Autoren: Hu, Linping Sarwono, Yanoar P. He, Fang et al.

Quelle: International Journal of Quantum Chemistry. 11/5/2025, Vol. 125 Issue 21, p1-9. 9p.

Schlagwörter: *ELECTRONIC structure, *MOLECULAR orbitals, *ALGORITHMS, *NUMERICAL solutions for linear algebra, *MOLECULAR energy levels (Quantum mechanics), *HARTREE-Fock approximation, *MATHEMATICAL optimization