Results 101 to 110 of about 151,578 (271)

A quadratic time-dependent quantum harmonic oscillator. [PDF]

Sci Rep, 2023
Onah FE, García Herrera E, Ruelas-Galván JA, Juárez Rangel G, Real Norzagaray E, Rodríguez-Lara BM.   +5 more
europepmc   +1 more source

Supramolecular Host‐Guest Complexation Dynamics by Cost‐Efficient Electronic Structure Methods

Chemistry – A European Journal, EarlyView.
We present a cost‐effective multilevel workflow for the kinetic profiling of host–guest systems, illustrated with cucurbit[6]uril and alkylammonium cations. The method combines rapid docking and reaction path searches at the semi‐empirical level, with refinement of the results using modern density functional theory, accurately reproducing experiment ...
Thomas Gasevic, Christoph Plett, Lukas Wittmann, Iago Neira, Carlos Peinador, Marcos D. García, Andreas Hansen   +6 more
wiley   +1 more source

Vibrational heat-bath configuration interaction with semistochastic perturbation theory using harmonic oscillator or VSCF modals. [PDF]

J Chem Phys, 2023
Tran HK, Berkelbach TC.
europepmc   +1 more source

Uncertainty Calibration in Molecular Machine Learning: Comparing Evidential and Ensemble Approaches

Chemistry – A European Journal, EarlyView.
Raw uncertainty estimates from deep evidential regression and deep ensembles are systematically miscalibrated. Post hoc calibration aligns predicted uncertainty with true errors, improving reliability and enabling efficient active learning and reducing computational cost while preserving predictive accuracy.
Bidhan Chandra Garain, Max Pinheiro Jr., Matheus de Oliveira Bispo, Mario Barbatti   +3 more
wiley   +1 more source

H-Theorem in an Isolated Quantum Harmonic Oscillator. [PDF]

Entropy (Basel), 2022
Hsueh CH, Cheng CH, Horng TL, Wu WC.
europepmc   +1 more source

Insights Into Symmetry and Substitution Patterns Governing Singlet–Triplet Energy Gap in the Chemical Space of Azaphenalenes

Chemistry – A European Journal, EarlyView.
ABSTRACT Molecules that violate Hund's rule by exhibiting an inverted singlet–triplet gap (STG), where the first excited singlet (S1${\rm S}_1$) lies below the triplet (T1${\rm T}_1$), are rare but hold great promise as efficient fifth‐generation light emitters.
Atreyee Majumdar, Raghunathan Ramakrishnan   +1 more
wiley   +1 more source

Harmonic Solution of Higher-Dimensional Second Order Kuramoto Oscillator Network

IEEE Access
Obtaining the solution of Kuramoto oscillator model is an effective way to understand the mechanism behind the dynamical behaviors it represents. However, it is not an easy work to get, even the approximation solution for the second order Kuramoto ...
Jing Li, Zhenyao Li, Deqiang Gan, Hao Wu
doaj   +1 more source

Adiabatic Amplification of the Harmonic Oscillator Energy When the Frequency Passes through Zero. [PDF]

Entropy (Basel), 2022
Dodonov VV, Dodonov AV.
europepmc   +1 more source

Linear and Two‐Dimensional Infrared Spectroscopy of the Multifunctional Vibrational Probe, 3‐(4‐Azidophenyl) Propiolonitrile. Deperturbing a Fermi Triad by Isotopic Substitution

ChemPhysChem, Volume 26, Issue 6, March 15, 2025.
Linear infrared spectroscopy combined with isotope labeling and density functional theory unravels the origin of a Fermi triad in a multifunctional vibrational chromophore. Ultrafast 2DIR‐spectroscopy reports directly on the dynamics and the intramolecular vibrational energy flow pathways in the isotopically deperturbed system. Abstract Infrared probes
Claudia Gräve, Jörg Lindner, Stefan Flesch, Luis I. Domenianni, Peter Vöhringer   +4 more
wiley   +1 more source

The harmonic balance method for Yao–Cheng oscillator

Journal of Low Frequency Noise, Vibration and Active Control, 2019
Recently Yao and Cheng suggested a nonlinear oscillator with a damping, and an analytical solution was obtained by the homotopy perturbation method. This paper shows that the oscillator can also be effectively solved by the harmonic balance method.
Yue Wu
doaj   +1 more source