The Experts below are selected from a list of 70023 Experts worldwide ranked by ideXlab platform
Arthur Schweiger - One of the best experts on this subject based on the ideXlab platform.
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easyspin a comprehensive software package for Spectral Simulation and analysis in epr
Journal of Magnetic Resonance, 2006Co-Authors: Stefan Stoll, Arthur SchweigerAbstract:EasySpin, a computational package for Spectral Simulation and analysis in EPR, is described. It is based on Matlab, a commercial technical computation software. EasySpin provides extensive EPR-related functionality, ranging from elementary spin physics to data analysis. In addition, it provides routines for the Simulation of liquid- and solid-state EPR and ENDOR spectra. These Simulation functions are built on a series of novel algorithms that enhance scope, speed and accuracy of Spectral Simulations. Spin systems with an arbitrary number of electron and nuclear spins are supported. The structure of the toolbox as well as the theoretical background underlying its Simulation functionality are presented, and some illustrative examples are given.
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easyspin a comprehensive software package for Spectral Simulation and analysis in epr
Journal of Magnetic Resonance, 2006Co-Authors: Stefan Stoll, Arthur SchweigerAbstract:EasySpin, a computational package for Spectral Simulation and analysis in EPR, is described. It is based on Matlab, a commercial technical computation software. EasySpin provides extensive EPR-related functionality, ranging from elementary spin physics to data analysis. In addition, it provides routines for the Simulation of liquid- and solid-state EPR and ENDOR spectra. These Simulation functions are built on a series of novel algorithms that enhance scope, speed and accuracy of Spectral Simulations. Spin systems with an arbitrary number of electron and nuclear spins are supported. The structure of the toolbox as well as the theoretical background underlying its Simulation functionality are presented, and some illustrative examples are given. � 2005 Elsevier Inc. All rights reserved.
Stefan Stoll - One of the best experts on this subject based on the ideXlab platform.
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easyspin a comprehensive software package for Spectral Simulation and analysis in epr
Journal of Magnetic Resonance, 2006Co-Authors: Stefan Stoll, Arthur SchweigerAbstract:EasySpin, a computational package for Spectral Simulation and analysis in EPR, is described. It is based on Matlab, a commercial technical computation software. EasySpin provides extensive EPR-related functionality, ranging from elementary spin physics to data analysis. In addition, it provides routines for the Simulation of liquid- and solid-state EPR and ENDOR spectra. These Simulation functions are built on a series of novel algorithms that enhance scope, speed and accuracy of Spectral Simulations. Spin systems with an arbitrary number of electron and nuclear spins are supported. The structure of the toolbox as well as the theoretical background underlying its Simulation functionality are presented, and some illustrative examples are given.
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easyspin a comprehensive software package for Spectral Simulation and analysis in epr
Journal of Magnetic Resonance, 2006Co-Authors: Stefan Stoll, Arthur SchweigerAbstract:EasySpin, a computational package for Spectral Simulation and analysis in EPR, is described. It is based on Matlab, a commercial technical computation software. EasySpin provides extensive EPR-related functionality, ranging from elementary spin physics to data analysis. In addition, it provides routines for the Simulation of liquid- and solid-state EPR and ENDOR spectra. These Simulation functions are built on a series of novel algorithms that enhance scope, speed and accuracy of Spectral Simulations. Spin systems with an arbitrary number of electron and nuclear spins are supported. The structure of the toolbox as well as the theoretical background underlying its Simulation functionality are presented, and some illustrative examples are given. � 2005 Elsevier Inc. All rights reserved.
Joel Tellinghuisen - One of the best experts on this subject based on the ideXlab platform.
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Intensity analysis of overlapped discrete and continuous absorption by Spectral Simulation: The electronic transition moment for the B–X system in I2
The Journal of chemical physics, 2011Co-Authors: Joel TellinghuisenAbstract:The spectrum of I2 is examined anew in the wavelength region 520–640 nm, where discrete absorption in the B–X transition is prominent. The spectrum is recorded with high quantitative precision at moderate resolution (0.1 nm) and is analyzed by least-squares Spectral Simulation, yielding the B–X electronic transition strength |μe|2 with unprecedented precision (
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intensity analysis of overlapped discrete and continuous absorption by Spectral Simulation the electronic transition moment for the b x system in i2
Journal of Chemical Physics, 2011Co-Authors: Joel TellinghuisenAbstract:The spectrum of I2 is examined anew in the wavelength region 520–640 nm, where discrete absorption in the B–X transition is prominent. The spectrum is recorded with high quantitative precision at moderate resolution (0.1 nm) and is analyzed by least-squares Spectral Simulation, yielding the B–X electronic transition strength |μe|2 with unprecedented precision (<2% relative standard error) over most of the studied region. The analysis also yields directly new estimates of the continuous absorption in this region, which support previous assessments of the A ← X transition but lower the C(1Πu) ← X transition strength by 25%. The new analysis method is applicable to any situation where the discrete spectrum can be simulated reliably.
J Mielczarski - One of the best experts on this subject based on the ideXlab platform.
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quantitative and qualitative evaluation of adsorption desorption of bovine serum albumin on hydrophilic and hydrophobic surfaces
Langmuir, 2009Co-Authors: Y L Jeyachandran, E Mielczarski, Beena Rai, J MielczarskiAbstract:We studied the adsorption of bovine serum albumin (BSA) from phosphate-buffered saline (pH 7.4) to hydrophilic and hydrophobic surfaces. Attenuated total reflection Fourier transform infrared spectroscopy, supported by Spectral Simulation, allowed us to determine with high precision the amount of BSA adsorbed (surface coverage) and its structural composition. The adsorbed BSA molecules had an α-helical structure on both hydrophobic and hydrophilic surfaces but had different molecular conformations and adsorption strengths on the two types of surface. Adsorption of BSA was saturated at around 50% surface coverage on the hydrophobic surface, whereas on the hydrophilic surface the adsorption reached 95%. The BSA molecules adsorbed to the hydrophilic surface with a higher interaction strength than to the hydrophobic surface. Very little adsorbed BSA could be desorbed from the hydrophilic surface, even using 0.1 M sodium dodecyl sulfate, a strong detergent solution. The formation of BSA−phosphate surface compl...
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Structure of adsorbed n-dodecyl-β-D-maltoside layers on hematite
Journal of colloid and interface science, 2004Co-Authors: E Mielczarski, J Mielczarski, Lei Zhang, P. SomasundaranAbstract:The composition, structure, and thickness of n-dodecyl-β-D-maltoside self-assembled layers on hematite have been evaluated using infrared external reflection spectroscopy and Spectral Simulation techniques. From the qualitative and quantitative analysis of the reflection spectra of the same sample recorded at different specific angles of incidence and two polarizations, the orientation of the sugar ring and hydrocarbon chain were obtained. Both of these molecular groups are positioned parallel to hematite surface, the adsorbed molecules being at low (2.2-nm-thick layer) as well as higher (11-nm) coverages. The maltoside is adsorbed through interaction of sugar ring OH groups with hematite surface hydroxyl groups. The adsorption of maltoside is not very strong and desorption takes place easily from acidic and low-basic solutions but with more difficulty from strong-basic solution.
F P Auteri - One of the best experts on this subject based on the ideXlab platform.
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direct Simulation of continuous wave electron paramagnetic resonance spectra from brownian dynamics trajectories
Journal of Chemical Physics, 1992Co-Authors: B H Robinson, L J Slutsky, F P AuteriAbstract:A method is developed for the direct Simulation of continuous wave electron paramagentic resonance (CW‐EPR) line shapes from molecular trajectories. The method is applied to the cases of an axially symmetric nitroxide spin label undergoing two different types of motion (i) two‐site jumping motion and (ii) isotropic rotational Brownian motion. Probabilistic models are developed that generate trajectories stable for large numbers of evolution time steps. Spectra at both 10 (X band) and 35 (Q band) GHz of satisfactory quality are generated from 40 trajectories of 214 steps sampled at 0.05 ns intervals. The resulting calculations illustrate that this method can be used as a basis of CW‐EPR Spectral Simulation for systems undergoing arbitrarily complex dynamics using trajectories generated by classical Brownian dynamics.
