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51 Newest Publications about the topic molecular spectroscopy

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Role of Conical Intersections in Molecular Spectroscopy

04-Apr-2011 | Wolfgang Domcke; David Yarkony, Annual Review of Physical Chemistry, 2011

Annual Review of Physical Chemistry, Volume 62, Issue 1, May 2011.

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Rayleigh-Schrödinger perturbation theory generalized to eigen-operators in non-commutative rings

06-Dec-2010 | P. Cassam-Chenaï, Journal of Mathematical Chemistry, 2010

A perturbation scheme to find approximate solutions of a generalized spectral problem is presented. The spectral problem is generalized in the sense that the “eigenvalues” searched for, are not real numbers but operators in a non-commutative ring, and the associated “eigenfunctions” do not belong ...

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A Periodic Orbit Bifurcation Analysis of Vibrationally Excited Isotopologues of Sulfur Dioxide and Water Molecules: Symmetry Breaking Substitutions†

09-Sep-2010 | Frederic Mauguiere; Michael Rey; Vladimir Tyuterev; Jaime Suarez; Stavros C. Farantos, Journal of Physical Chemistry A, 2010

Theoretical predictions and assignment of highly excited vibrational states and their organization is one of the most important challenges in molecular spectroscopy. A systematic procedure to investigate such problems is locating the principal families of periodic orbits that emanate from the ...

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Studies on interaction between CdTe quantum dots and α-chymotrypsin by molecular spectroscopy

20-Aug-2010 | Jianniao Tian, Shengzhi Wei, Yanchun Zhao, Rongjun Liu, Shulin Zhao, Journal of Chemical Sciences, 2010

In this article, the interaction between α-Chymotrypsin and CdTe QDs was investigated by fluorescence, synchronous fluorescence, and circular dichroism (CD) spectroscopic methods at pH 7·20 and pH 9·05. The intrinsic fluorescence of α-Chy is quenched by CdTe QDs. Under different pH conditions, ...

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Bonding in the Heavy Analogue of Hydrogen Cyanide: The Curious Case of Bridged HPSi

02-Aug-2010 | Lattanzi, Valerio; Thorwirth, Sven; Halfen, DeWayne T.; Mück, Leonie Anna; Ziurys, Lucy M. ..., Angewandte Chemie International Edition, 2010

Curiouser and curiouser: combining high-resolution molecular spectroscopy in the centimeter and millimeter wave regions, and high-level coupled-cluster quantum-chemical calculations, the structure of the HPSi molecule has been determined. The bridged geometry of HPSi is in remarkable contrast to ...

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Characterization of the Microchemical Structure of Seed Endosperm within a Cellular Dimension among Six Barley Varieties with Distinct Degradation Kinetics, Using Ultraspatially Resolved Synchrotron-Based Infrared Microspectroscopy

07-Jul-2010 | Na Liu; Peiqiang Yu, Journal of Agricultural and Food Chemistry, 2010

Barley varieties have similar chemical composition but exhibit different rumen degradation kinetics and nutrient availability. These biological differences may be related to molecular, structural, and chemical makeup among the seed endosperm tissue. No detailed study was carried out. The ...

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Configuration-sensitive molecular sensing on doped graphene sheets

17-Jun-2010 | John Russell, Petr Král, Nano Research, 2010

We show by molecular dynamics simulations that configuration-sensitive molecular spectroscopy can be realized on optimally doped graphene sheets vibrated by an oscillatory electric field. High selectivity of the spectroscopy is achieved by maximizing Coulombic binding between the detected ...

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Bifurcation effects and patterns in the vibrational excited states of isotopically substituted water

12-Jun-2010 | Frederic, Mauguiere , Vladimir, Tyuterev , Stavros C., Farantos, Chemical Physics Letters, 2010

Theoretical predictions and interpretations of highly excited vibrational states and their organisation are among the most important challenges in molecular spectroscopy. In this letter we investigate the effects of isotopic mass substitution in the well known normal-to-local vibrational modes ...

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Thermodynamic and structural study of pyrene-1-carboxaldehyde/DNA interactions by molecular spectroscopy: probing intercalation and binding properties

17-May-2010 | E., Grueso , R., Prado-Gotor, Chemical Physics, 2010

The binding of pyrene-1-carboxaldehyde (1-PyCHO) with ctDNA was investigated through absorption, intrinsic and induced circular dichroism, viscosity measurements and steady-state fluorescence. The binding and the number of monomer units of the polymer involved in the binding of one dye molecule ...

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Using DRIFT Molecular Spectroscopy with Uni- and Multivariate Spectral Techniques To Detect Protein Molecular Structure Differences among Different Genotypes of Barley

05-May-2010 | Na Liu; Peiqiang Yu, Journal of Agricultural and Food Chemistry, 2010

The objectives of this study were to characterize protein molecular structure using DRIFT spectroscopy with univariate and multivariate molecular spectral analyses and identify the structure differences in both hull and seeds among six spring barley varieties [AC Metcalfe (malting-type), CDC ...

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