Results 121 to 130 of about 98,865 (276)

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

Chemistry – A European Journal, EarlyView.
ABSTRACT Machine learning (ML) models are increasingly used in quantum chemistry, but their reliability hinges on uncertainty quantification (UQ). In this study, we compare two prominent UQ paradigms—deep evidential regression (DER) and deep ensembles—on the QM9 and WS22 datasets, with a specific emphasis on the role of post hoc calibration.
Bidhan Chandra Garain, Max Pinheiro Jr., Matheus de Oliveira Bispo, Mario Barbatti   +3 more
wiley   +1 more source

Subnormality in the Quantum Harmonic Oscillator

Communications in Mathematical Physics, 2000
zbMATH Open Web Interface contents unavailable due to conflicting licenses.
openaire   +3 more sources

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

Generalized relativistic harmonic oscillator in minimal length quantum mechanics [PDF]

, 2017
Luis B. Castro, Angel E. Obispo
openalex   +1 more source

Review of: "Emergent Quantum Mechanics – How the Classical Laws Can Replicate the Quantum Harmonic Oscillator" [PDF]

, 2023
Eqab M. Rabei
openalex   +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

Unveiling the Damped Quantum Harmonic Oscillator

Jurnal Kumparan Fisika
This article dis cusses the often-overlooked "damped" quantum harmonic oscillator, a vibrating system that loses energy over time. We bridge the classical-quantum divide, starting with the familiar equation of motion for a damped oscillator using Hooke's
Yahya Efendi, Faza Atika Anumillah, Muhammad Nurhuda   +2 more
doaj   +1 more source

QUANTUM GRAVITATIONAL CORRECTIONS TO THE HYDROGEN ATOM AND HARMONIC OSCILLATOR [PDF]

, 2010
MICHAEL MAZIASHVILI, ZURAB SILAGADZE
openalex   +1 more source

Anisotropy Factor Spectra for Weakly Allowed Electronic Transitions in Chiral Ketones

ChemPhysChem, Volume 26, Issue 6, March 15, 2025.
Anisotropy factor spectra for the weak n→π*‐type A‐band of chiral ketones cannot be described within the Franck–Condon approximation. Thus, we present such spectra computed by accounting for Herzberg–Teller corrections and compare them to experiments for fenchone, camphor and 3MCP to describe chiroptical properties of these molecules in the mid to near
Leon A. Kerber, Oliver Kreuz, Tom Ring, Hendrike Braun, Robert Berger, Daniel M. Reich   +5 more
wiley   +1 more source

Spatial confinement effects on a quantum harmonic oscillator: nonlinear coherent state approach [PDF]

, 2008
M Bagheri Harouni, R Roknizadeh, M H Naderi   +2 more
openalex   +1 more source