Results 241 to 250 of about 928,236 (401)
A Combined Infrared Spectroscopy Database and Analysis Tool
Chemie Ingenieur Technik, EarlyView.Modern DFT software often lacks sufficient tooling to adjust for peak broadening effects in infrared spectroscopy. The described application approximates peak width using Gaussian functions, allowing for real‐time adjustments and comparisons with experimental and simulated spectra, in addition to a spectral database.
Paul Jakob Jägerfeld +8 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
Erratum: Forced harmonic oscillator with damping and thermal effects [PDF]
, 1985 H. M. França, M. T. Thomaz
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On the Complementarity of the Harmonic Oscillator Model and the Classical Wigner-Kirkwood Corrected Partition Functions of Diatomic Molecules. [PDF]
Entropy (Basel), 2020 Buchowiecki M.
europepmc +1 more source
ChemMedChem, EarlyView.Novel pheophorbide A, a chlorophyll‐derived compound was prepared by simple and sustainable synthesis. Small structural change to known molecules has a profound effect on the PDT efficacy and its phototoxicity is substantially higher than reference compound m‐THPC.
Anita Benić +9 more
wiley +1 more source
Parameter and q asymptotics of Lq‐norms of hypergeometric orthogonal polynomials
International Journal of Quantum Chemistry, Volume 123, Issue 2, January 15, 2023., 2023 The weighted Lq‐norms of orthogonal polynomials are determined when q and the polynomial's parameter tend to infinity. They are given in this work by the leading term of the q and parameter asymptotics of the corresponding quantities of the associated probability density. These results are not only interesting per se, but also because they control many
Nahual Sobrino, Jesus S. Dehesa
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SO(2, 1) Structure of the Generalized Harmonic Oscillator [PDF]
, 1991 Minoru Hirayama
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ChemPhysChem, EarlyView.Methyl radicals, in both aqueous and gaseous phases, spontaneously adsorb onto M(111) (M=Cu, Ag, Au) surfaces. The adsorbed radicals react via the Langmuir‐Hinshelwood mechanism only on gold and silver surfaces at high coverage to produce ethane. Additionally, an Eley‐Rideal mechanism is also possible, producing ethane on Ag(111) and Au(111), and ...
Pankaj Kumar +3 more
wiley +1 more source
Aufbau principle and singlet‐triplet gap in spherical Hooke atoms
International Journal of Quantum Chemistry, Volume 123, Issue 3, February 5, 2023., 2023 The singlet‐triplet gap for three dimensional Hooke atoms is characterized using high‐level quantum methods with optimized basis sets. The effect of the confinement potential and screening effects is discussed. We have found that the triplet‐singlet gap as a function of the numbers of electrons can be rationalized with the following orbital ordering 1s<
Xabier Telleria‐Allika +5 more
wiley +1 more source