Sage Journals: Discover world-class research

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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 2004-8

Density functional calculations of the frequency-dependent optical rotation: Comparison of theory and experiment for the gas phase

C. Diedrich, S. Causemann, S. Grimme

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 2002-8

Calculation of the Resonance Raman Intensities of Nickel bis-Dimethylglyoxime by means of Density Functional Theory and the Transform Theory

Maria-Andrea Mroginski, Franz Mark, Peter Hildebrandt

Journal of Computational Methods in Sciences and Engineering

Free access

Research article

First published 2017-12

Thermal Decomposition of Hydroxylamine Nitrate Studied by Differential Scanning Calorimetry Analysis and Density Functional Theory Calculations

Jianguo Liu, Zhentao An, Qian Zhang [...]

Progress in Reaction Kinetics and Mechanism

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Research article

First published 2013-5

Interaction of Melamine Molecules with Silver Nanoparticles Explored by Surface-Enhanced Raman Scattering and Density Functional Theory Calculations

Xue Chen, Yongjun Hu, Jiao Gao [...]

Applied Spectroscopy

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Research article

First published 2006-2

Vibrational Spectroscopic Studies and Density Functional Theory Calculations of Speciation in the CO 2 —Water System

Wolfram W. Rudolph, Dieter Fischer, Gert Irmer

Applied Spectroscopy

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Research article

First published 2018-9

Fe–Co magnetic nanoclusters by density functional theory calculations

C. S. Cutrano, Ch. E. Lekka

Materials Science and Technology

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Letter

First published 2017-2

Nudged elastic band method and density functional theory calculation for finding a local minimum energy pathway of p -benzoquinone and phenol fragmentation in mass spectrometry

Natsuhiko Sugimura, Yoko Igarashi, Reiko Aoyama [...]

European Journal of Mass Spectrometry

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Research article

First published 2006-08

Density Functional Theory Calculations of the Dissociation of H 2 on (100) 2H-MoS 2 Surfaces: A Key Step in the Hydroprocessing of Crude Oil

Teodora Todorova, Valentin Alexiev, Thomas Weber

Bulletin of Science,Technology & Society

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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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