Results 221 to 230 of about 104,544 (265)

Theory and Simulation of Chemical Relaxation Spectra

1977
Chemical relaxation methods proved to be important tools for the study of kinetics in solution and are widely used for the investigation of inorganic, organic, and biochemical reaction mechanisms, and the characterization of their elementary steps. The principle of these methods is that the reaction is initiated by a small perturbation of an external ...
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Simulating and interpreting vibrational spectra of molecules: The resonant Raman spectra of rhodamine 6G

AIP Conference Proceedings, 2012
We review our recent achievements in developing quantum chemistry tools for simulating and interpreting vibrational resonant Raman spectra. Applications to rhodamine 6G illustrates the performance of the method and highlights ways of improvement.
Champagne, Benoît, Guthmuller, J.
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Measurement of Rotational Temperature by Simulated Molecular Spectra

Spectroscopy Letters, 1996
Abstract The measurement of temperature of heavy particles in a thermal plasma is based on the comparison of experimental rotational spectrum obtained by optical emission Spectroscopy and synthetic spectra calculated for different temperatures. The calculation principle of the synthetic spectra is detailed as well as the temperature accuracy obtained ...
Coitout, Hubert, Faure, Géraldine
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Computer simulation of NMR spectra

Journal of Chemical Education, 1983
40. A new PASCAL program has been written to provide for the interactive analysis and display of the high resolution NMR spectra.
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Simulation of the infrared spectra of amorphous silicon alloys

Journal of Computational Chemistry, 1996
Changes in minority carrier lifetimes in a-Si:H, p-i-n photovoltaic cells due to light soaking have been investigated using the open circuit voltage decay (OCVD) method over the temperature range 223 K to 296 K. Using light from a Xenon flash lamp for excitation produced unexpected results: in the light soaked material, band-to-band transitions were ...
Brian W. Clare, Philip J. Jennings, John C. L. Cornish, Glenn T. Hefter, D. J. Santjojo   +4 more
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Simulation of transient infrared spectra of a photoswitchable peptide

The Journal of Chemical Physics, 2011
In transient infrared (IR) experiments, a molecular system may be photoexcited in a nonstationary conformational state, whose time evolution is monitored via IR spectroscopy with high temporal and structural resolution. As a theoretical formulation of these experiments, this work derives explicit expressions for transient one- and two-dimensional IR ...
Kobus, Maja, Lieder, Martin, Nguyen, Phuong H., Stock, Gerhard   +3 more
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General and efficient simulation of pulse EPR spectra

Physical Chemistry Chemical Physics, 2009
We present a rather general and efficient method of simulating electron-spin echo spectra for spin systems where the microwave frequency does not simultaneously excite EPR transitions that share a common level. The approach can handle arbitrary pulse sequences with microwave pulses of arbitrary length and strength.
Stefan, Stoll, R David, Britt
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Efficient Simulation of ESEEM Spectra Using Gamma

Journal of Magnetic Resonance, 1998
Using the Gamma class library for C++ it is possible to write very efficient time-domain simulation programs for echo-detected pulse EPR experiments, such as three-pulse ESEEM and HYSCORE. By grouping sections of time-invariant propagators, the initial density operator and the detection operator can be re-defined, and the simulation transforms to that ...
, Shane, , Liesum, , Schweiger
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Simulating the photoelectron spectra of rare-gas clusters

The Journal of Chemical Physics, 2005
Motivated by the recent experiments of the Swedish group [M. Tchaplyguine, R. R. Marinho, M. Gisselbrecht et al., J. Chem. Phys. 120, 345 (2004)], we simulate the photoelectron spectra of pure xenon and argon clusters. The clusters are modeled using molecular dynamics with Hartree–Fock-dispersion type pair potentials while the spectrum is calculated as
François G, Amar, James, Smaby, Thomas J, Preston   +2 more
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Monte-Carlo simulation of hot electron spectra

Solid-State Electronics, 1988
Abstract The results of Monte-Carlo simulations of hot electron spectrometers are presented. We are able to account for the gross features observed experimentally including the effects of an applied magnetic field. Scattering rates in the highly doped drift region of the spectrometer are calculated from the dielectric function for the dynamically ...
P.H. Beton, A.P. Long, M.J. Kelly
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