Results 221 to 230 of about 160,997 (311)

Structure and Dynamics of Imidazolium in an Ionic Liquid‐PEGDA Iongel via IR, 2D‐IR, and NMR Spectroscopy

ChemPhysChem, Volume 27, Issue 8, 28 April 2026.
Linear and nonlinear vibrational spectroscopies detect tight and loose complexes between imidazolium cations and poly(ethyleneoxide) chains in an iongel. Fourier transform infrared absorption spectroscopy, ultrafast two‐dimensional infrared spectroscopy, nuclear magnetic resonance spectroscopy, and density functional theory calculations show that, in ...
Kallol Mukherjee, Matthew R. Liberatore, Tyler A. Parrack, Sean Garrett‐Roe   +3 more
wiley   +1 more source

From the Modeling of Experiments to the Ab Initio Prediction of Rate Constants: Statistical Rate Theory for a Quantitative Understanding of Gas‐Phase Ion Chemistry

ChemPhysChem, Volume 27, Issue 8, 28 April 2026.
For directly comparing experimental results on gas‐phase ion reactions with the predictions from quantum chemical calculations, the latter must first be converted into rate constants. This review addresses the question of whether current methods of statistical rate theory can accomplish this task reliably. Statistical rate theory has long been used for
Thomas Auth, Konrad Koszinowski
wiley   +1 more source

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

Chemistry – A European Journal, Volume 32, Issue 15, 22 April 2026.
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

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

Chemistry – A European Journal, Volume 32, Issue 15, 22 April 2026.
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

Minimal coupling method for a quantum damped harmonic oscillator [PDF]

, 2005
Fardin Kheirandish, M. Amooshahi
openalex  

Does Aromaticity Drive Metal Cation Binding to Nanographenes? Insights Into Regioselectivity and Cation‐π$$ \pi $$ Bonding

Journal of Computational Chemistry, Volume 47, Issue 10, 15 April 2026.
Aromaticity of a ring by itself does not explain the binding energies of alkali and alkaline earth metal cations with nanographenes, but when combined with the Fukui function, it does. ABSTRACT Nanographenes, a subclass of polycyclic aromatic hydrocarbons (PAHs), have attracted significant interest due to their unique electronic properties and broad ...
Omkar Charapale, Sergio Posada‐Pérez, Albert Poater, Miquel Solà   +3 more
wiley   +1 more source

Algebraic Dynamical Approach to the su(1,1)[Formula: see text]h(3) Dynamical System: AGeneralized Harmonic Oscillator in an External Field

, 1997
W. Zuo, S.J. Wang
openalex   +2 more sources

Spectroscopic Investigation of Thioacrolein by Variational and Perturbational Approaches

Journal of Computational Chemistry, Volume 47, Issue 10, 15 April 2026.
The vibrational and rotational spectra of trans and cis‐thioacrolein were studied by high levels of electronic and vibrational structure theory. Comparisons with experimental results are provided for several molecular quantities. ABSTRACT The vibrational spectra of trans and cis‐thioacrolein have been studied by 2nd order vibrational perturbation ...
Guntram Rauhut
wiley   +1 more source

Unraveling the Relevant Length and Time Scales of Elastomers in a High Strain Rate Test. [PDF]

Macromolecules
Evans KM, Baird DA, Centellas PJ, Soles CL, Chan EP.   +4 more
europepmc   +1 more source

Simple Hanging Harmonic Oscillator

, 2016
Kelly Roos
openalex   +1 more source