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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

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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 2014-3

Interactions between the Antifungal Drug Myclobutanil and Gold and Silver Nanoparticles in Penicillium digitatum Investigated by Surface-Enhanced Raman Scattering

Eun-Min Cho, Dheeraj K. Singh, Erdene-Ochir Ganbold [...]

Applied Spectroscopy

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Research article

First published 2024-7

Comparative study of experimental and DFT calculations for 3-cinnamoyl 4-hydroxycoumarin derivatives

Ervina Bečić, Mirsada Salihović, Burak Tüzün [...]

Technology and Health Care

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Research article

First published 2010-3

Molecular Structure and Hydrogen Bonding of 2-Aminoethanol,1-Amino-2-Propanol,3-Amino-1-Propanol,and Binary Mixtures with Water Studied by Fourier Transform Near-Infrared Spectroscopy and Density Functional Theory Calculations

Krzysztof Zdzisław Haufa, Mirosław Antoni Czarnecki

Applied Spectroscopy

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Research article

First published 2021-4

Hydration and Ion-Pair Formation of NaNO 3 (aq): A Vibrational Spectroscopic and Density Functional Theory Study

Wolfram W. Rudolph, Dieter Fischer, Gert Irmer

Applied Spectroscopy

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Research article

First published 2014-5

Lattice dynamics,thermodynamics and elastic properties of Li 2 Te under high pressure: first principles study

X. D. Zhang, H. F. Shi

Materials Science and Technology

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Research article

First published 2001-10

Further Computational Studies on the Conformation of 1,5-Dihydrolumiflavin

C.J. Rizzo

Antioxidants & Redox Signaling

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Other

First published 2003-4

Ab Initio Theoretical Studies of Relative Stabilities and IR Spectrum of 5-Methylcytosine Tautomers †

Lida Ghassemzadeh, Majid Monajjemi, Karim Zare

Journal of Chemical Research

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