Results 171 to 180 of about 96,212 (277)

Synthesis, Characterization, and Electrochemical Properties of Tri‐ and Tetranuclear CoIII‐Oxo Complexes

European Journal of Inorganic Chemistry, Volume 28, Issue 24, August 29, 2025.
A series of three tetranuclear and two trinuclear Co(III) carboxylate complexes are synthesized and thoroughly spectroscopically and electrochemically characterized. The relative stability of the tetranuclear versus trinuclear complexes is investigated by density functional theory calculations, and the infrared and ultraviolet/visible spectra are ...
Timo Fockenberg, Niklas Sülzner, Hatem M. A. Amin, Christoph Wölper, Christof Hättig, Stephan Schulz   +5 more
wiley   +1 more source

Stein's method and approximating the quantum harmonic oscillator. [PDF]

Bernoulli (Andover), 2019
McKeague IW, Peköz EA, Swan Y.
europepmc   +1 more source

Enhancing Empirical Energy Functions Using Physics‐ and Machine Learning‐Based Extensions: Structure, Dynamics and Spectroscopy of Modified Benzenes

Journal of Computational Chemistry, Volume 46, Issue 21, 05 August 2025.
Quantifying effects of judiciously chosen physics‐ and ML‐based replacements to a generic empirical force field. ABSTRACT The effects of replacing individual contributions to an empirical energy function are assessed for halogenated benzenes (X‐Bz, X = H, F, Cl, Br) and chlorinated phenols (Cl‐PhOH).
Kham Lek Chaton, Markus Meuwly
wiley   +1 more source

Multiscale Quantum Harmonic Oscillator Algorithm for Multimodal Optimization. [PDF]

Comput Intell Neurosci, 2018
Wang P, Cheng K, Huang Y, Li B, Ye X, Chen X.   +5 more
europepmc   +1 more source

Damped quantum harmonic oscillator: density operator and related quantities

, 1994
Аурелиан Исар
openalex   +2 more sources

QUANTUM STATES OF A GENERALIZED TIME-DEPENDENT INVERTED HARMONIC OSCILLATOR [PDF]

, 2004
I. A. Pedrosa, I. Guedes
openalex   +1 more source

Big‐Data Analysis of Geometric Descriptors as Efficient Predictors of Energetic Stability in Nonplanar Polycyclic Aromatic Hydrocarbons

Journal of Computational Chemistry, Volume 46, Issue 21, 05 August 2025.
Fast, geometry‐only descriptors—ΣDihedral, HOMA, and θRMSD—predict isomerization energies for peri‐condensed PAHs. The PAH Automated Property Scanner instantly converts an uploaded xyz file into a ΔE estimate, enabling large‐scale screening and design. ABSTRACT Accurate, efficient stability predictors are essential for understanding isomer formation in
Kasimir P. Gregory, Amir Karton
wiley   +1 more source

A STUDY OF SUq(2) COHERENT STATE BY MAKING USE OF q-DEFORMATION HARMONIC OSCILLATORS REALIZATION OF SUq(2) QUANTUM ALGEBRA

, 1993
Hao San-Ru
openalex   +1 more source

Jordan–Schwinger map, 3D harmonic oscillator constants of motion, and classical and quantum parameters characterizing electromagnetic wave polarization [PDF]

, 2004
R. D. Mota, Miguel A. Xicoténcatl, V. D. Granados   +2 more
openalex   +1 more source

Accurate and Efficient Description of Acidic Zeolites with Plane‐Wave Density Functional Theory Using Range‐Separated Hybrid Functionals

ChemPhysChem, Volume 26, Issue 15, August 4, 2025.
Range‐separated functionals, such as ωB97M‐D4, are shown to perform very well for reactions in acidic zeolites. Importantly, they work well with plane‐wave density functional theory and can thus be directly applied to periodic models at modest computational cost.
Philipp Huber, Philipp N. Plessow
wiley   +1 more source