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Research article

First published 2011-4

A General Framework for Numerical Simulation of Improvised Explosive Device (IED)-Detection Scenarios Using Density Functional Theory (DFT) and Terahertz (THz) Spectra

Andrew Shabaev, Samuel G. Lambrakos, Noam Bernstein [...]

Applied Spectroscopy

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Research article

First published 2024-7

Differentiating Structurally Similar Fentanyl Analogs by Comparing Density Functional Theory (DFT) Calculations and Surface-Enhanced Raman Spectroscopy (SERS) Results

Sevde Dogruer Erkok, Emily Hernandez, Jordi Cruz [...]

Applied Spectroscopy

Free access

Research article

First published 2010-12

Thermodynamics and Dynamic Kinetics of the Oxidation of Selenomethionine to Methionine Selenoxide: A Dft Study

Qingyang Liu, Yiling Bei

Progress in Reaction Kinetics and Mechanism

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Research article

First published 2021-12-22

Platinum complexation with glutamate amino acid: Computational study

Seyedehdelaram Jahani, Mina Ghiasi

Main Group Chemistry

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Research article

First published 2013-10

Application of Raman Spectroscopy,Surface-Enhanced Raman Scattering (SERS),and Density Functional Theory for the Identification of Phenethylamines

Francis Taplin, Deanna O'Donnell, Thomas Kubic [...]

Applied Spectroscopy

Open access

Research article

First published 2024-12

Combined Gas Chromatography–Mass Spectrometry,Gas Chromatography–Infrared,and Computational Approach to Differentiate Constitutional Isomers of Methylpyridine Derivatives

Joshua T. Johnson, Brett Marsh, Hannah Zimmerman-Federle [...]

Applied Spectroscopy Practica

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Research article

First published 2003-8

P—N Bond Length Alterations Monitored by Infrared Absorption and Fourier Transform Raman Spectroscopy in Combination with Density Functional Theory Calculations

M. Bolboaca, T. Stey, A. Murso [...]

Applied Spectroscopy

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Research article

First published 2012-10

Ground-State Features in the THz Spectra of Molecular Clusters of β-HMX

Lulu Huang, Andrew Shabaev, Samuel G. Lambrakos [...]

Applied Spectroscopy

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Research article

First published 2010-2

Temperature-Dependent Raman Study of the Smectic to Nematic Phase Transition and Vibrational Analysis Using Density Functional Theory of the Liquid Crystalline System 4-Decyloxy Benzoic Acid

K. Vikram, Nicolae Tarcea, J. Popp [...]

Applied Spectroscopy

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Research article

First published 2022-11

Raman Spectroscopy Study of Skin Biopsies from Patients with Parkinson’s Disease: Trends in Alpha-Synuclein Aggregation from the Amide I Region

Fabiola León-Bejarano, Martín O. Méndez, Alfonso Alba [...]

Applied Spectroscopy

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