Results 201 to 210 of about 839,047 (377)

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

Erratum to: Quantum space-time excitons as eigenstates of relativistic harmonic oscillators [PDF]

, 1982
Eduard Prugovečki
openalex   +1 more source

Vibrational Partition Functions from Bond Order and Populations Relationships

ChemPhysChem, EarlyView.
A new computational model is presented that predicts vibrational partition functions using bond orders and populations relationships (QBOP). This model demonstrates that thermochemical energy contributions can be reasonably approximated based on well‐conditioned orbital populations without the need for a costly Hessian calculation.
Barbaro Zulueta, John A. Keith
wiley   +1 more source

Semileptonic Decays of Mesons in Relativistic Harmonic Oscillator Model [PDF]

, 1982
Yoshiki Kizukuri
openalex   +1 more source

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

ChemPhysChem, EarlyView.
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

SOLUTION OF HARMONIC OSCILLATOR OF NONLINEAR MASTER SCHRÖDINGER

Jurnal Fisika, 2012
We have computed the solution of a nonrelativistic particle motion in a harmonic oscillator potential of the nonlinear master Schrödinger equation. The equation itself is based on two classical conservation laws, the Hamilton-Jacobi and the continuity ...
T B Prayitno
doaj  

Exact solutions of the harmonic oscillator plus non-polynomial interaction. [PDF]

Proc Math Phys Eng Sci, 2020
Dong Q, Iván García Hernández H, Sun GH, Toutounji M, Dong SH.   +4 more
europepmc   +1 more source

Erratum: Forced harmonic oscillator with damping and thermal effects [PDF]

, 1985
H. M. França, M. T. Thomaz
openalex   +1 more source

How Donor–Bridge–Acceptor Orientation and Chemical Modification Affect the Thermally Activated Delayed Fluorescence Abilities of Boron‐Based Emitters

ChemPhotoChem, EarlyView.
Quantum chemistry has been used to investigate the key factors that determine the (reverse) intersystem crossing processes in boron‐based organic light‐emitting diode emitters. The ortho‐linked through‐space charge‐transfer compounds exhibit smaller singlet–triplet splittings than their para‐linked through‐bond charge‐transfer regioisomers.
Jeremy M. Kaminski, Tu V. Chu, Christel M. Marian   +2 more
wiley   +1 more source

Efficient harmonic oscillator chain energy harvester driven by colored noise. [PDF]

Sci Rep, 2020
Romero-Bastida M, López JM.
europepmc   +1 more source