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Analytic second derivatives of the energy with respect to nuclear coordinates are derived for the fragment molecular orbital method combined with the polarizable continuum model. Harmonic frequencies, infrared intensities and normal Raman activities of large molecular systems in solution can be evaluated. Periodic trends on SN2 chemical reactions are elucidated. The accuracy of the developed method is established in comparison to full calculations without fragmentation. The method is applied to ionic liquids and crambin (
1CRN). Solvent effects on the vibrational frequencies are discussed.
This article was published in the following journal.
Name: Physical chemistry chemical physics : PCCP
The Raman spectra of ice Ih (HO and HDO) in the temperatures range from 253 to 83 K are measured. The results show that Raman peaks shift to low- or high-wavenumber due to the influence of temperatu...
Polyaniline layer has been deposited at a gold electrode and subjected to differential multiwavelength Raman spectroelectrochemical study. A broad set of laser line excitation wavelengths was used, in...
A systematic analysis of the hydration structure of Cs ions in solution is derived from simulations carried out using a series of molecular models built upon a hierarchy of approximate representations...
Femtosecond time-resolved mid-infrared (MIR) spectroscopy based on chirped-pulse upconversion is a promising method for observing molecular structure and vibrational dynamics. By using a polarized nar...
In order to characterize molecular structure changes of drugs upon co-crystallization by means of spectroscopic techniques, vibrational spectra of solid-state diflunisal (DIF), isonicotinamide (ISO) a...
Evaluation of the diagnostic performance of an algorithm developed to detect metabolic profiles specific of non-alcoholic steatohepatitis NASH and based on the reading of a blood sample's ...
A post-market registry evaluating ruptured/unruptured aneurysms treated exclusively with Spectra Galaxy and Spectra Micrusframe coils
The purpose of this study is to I. determine several skin parameters, for example natural moisturizing factor (NMF) and cholesterol, with Raman spectroscopy in vivo and II. compare...
The purpose of this prospective, randomized, cross-over, multi-center study is to evaluate the performance of the Spectra Optia Apheresis System's CMNC Collection Procedure, compared to th...
The main objective of this research is to develop a new scanning technology called the Fast Raman device, to accurately check the skin removed by the surgeon and detect any residual cancer...
Spectrophotometry in the infrared region, usually for the purpose of chemical analysis through measurement of absorption spectra associated with rotational and vibrational energy levels of molecules. (McGraw-Hill Dictionary of Scientific and Technical Terms, 4th ed)
Analysis of the intensity of Raman scattering of monochromatic light as a function of frequency of the scattered light.
A mass spectrometric technique that is used for the analysis of a wide range of biomolecules, such as glycoalkaloids, glycoproteins, polysaccharides, and peptides. Positive and negative fast atom bombardment spectra are recorded on a mass spectrometer fitted with an atom gun with xenon as the customary beam. The mass spectra obtained contain molecular weight recognition as well as sequence information.
A 3.5 per cent colloidal solution containing urea-cross-linked polymerized peptides. It has a molecular weight of approximately 35,000 and is prepared from gelatin and electrolytes. The polymeric solution is used as a plasma expander.
Projection of near-IR light (INFRARED RAYS), in the 700-1000 nm region, across an object in parallel beams to an array of sensitive photodetectors. This is repeated at various angles and a mathematical reconstruction provides three dimensional MEDICAL IMAGING of tissues. Based on the relative transparency of tissues to this spectra, it has been used to monitor local oxygenation, brain and joints.