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Articles (133)

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1-10 of 133 results for molecular orbital calculations

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Select article: Fragmentation Mechanisms of Protonated Benzylamines. Electrospray Ionisation-Tandem Mass Spectrometry Study and ab Initio Molecular Orbital Calculations

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Research article

First published 2003-8

Fragmentation Mechanisms of Protonated Benzylamines. Electrospray Ionisation-Tandem Mass Spectrometry Study and ab Initio Molecular Orbital Calculations

Sophie Bourcier, Yannik Hoppilliard

European Journal of Mass Spectrometry

Select article: The Electronic Absorption Spectra of Some N -Substituted Pyrroles—Molecular Orbital Calculations

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Research article

First published 1982-5

The Electronic Absorption Spectra of Some N -Substituted Pyrroles—Molecular Orbital Calculations

R. Abu-Eittah, R. Hilal, M. S. El-Shall

Applied Spectroscopy

Select article: “Edge” or “Vertex” Inversion at Phosphorus in the cis – trans Isomerization of Diazadiphosphetidines? Model MNDO and ab initio Molecular Orbital Calculations

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Research article

First published 1998-11

“Edge” or “Vertex” Inversion at Phosphorus in the cis – trans Isomerization of Diazadiphosphetidines? Model MNDO and ab initio Molecular Orbital Calculations

Ioan Silaghi-Dumitrescu, Francisco Lara-Ochoa, Ionel Haiduc

Main Group Chemistry

Select article: The Calculation of Some CH Wag Group Frequencies in Substituted Benzenes,Naphthalenes,and Acetylenes

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First published 1976-11

The Calculation of Some CH Wag Group Frequencies in Substituted Benzenes,Naphthalenes,and Acetylenes

Norman B. Colthup

Applied Spectroscopy

Select article: Coordinative Dimerization of Aminosilanes. Model MNDO and Ab Initio Molecular Orbital Calculations

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First published 1996-11

Coordinative Dimerization of Aminosilanes. Model MNDO and Ab Initio Molecular Orbital Calculations

Francisco Lara-Ochoa, Ioan Silaghi-Dumitrescu, Ionel Haiduc

Main Group Chemistry

Select article: Molecular Orbital Study of Reaction Processes in the Thermospray Mass Spectra of Deuterated Penicillins

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First published 1989-9

Molecular Orbital Study of Reaction Processes in the Thermospray Mass Spectra of Deuterated Penicillins

Marshall M. Siegel, Norman B. Colthup

Applied Spectroscopy

Select article: Molecular Orbital Study of the Losses of CO 2 and H 2 O in the Fast Atom Bombardment Mass Spectra of Polyether Antibiotics

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Research article

First published 1987-9

Molecular Orbital Study of the Losses of CO 2 and H 2 O in the Fast Atom Bombardment Mass Spectra of Polyether Antibiotics

Marshall M. Siegel, Norman B. Colthup

Applied Spectroscopy

Select article: Molecular Orbital Study of Remote Charge Site Decompositions in the Collision-Induced Decomposition Mass Spectra of Fatty Acid Carboxylate Anions

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Research article

First published 1988-9

Molecular Orbital Study of Remote Charge Site Decompositions in the Collision-Induced Decomposition Mass Spectra of Fatty Acid Carboxylate Anions

Marshall M. Siegel, Norman B. Colthup

Applied Spectroscopy

Select article: Reactions of Gaseous Mono- and Dihaloethenes with Methylamine Radical Cation: A Study of Mechanism by Fourier Transform Ion Cyclotron Resonance Spectrometry and Ab Initio Molecular Orbital Calculation

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Research article

First published 1999-4

Reactions of Gaseous Mono- and Dihaloethenes with Methylamine Radical Cation: A Study of Mechanism by Fourier Transform Ion Cyclotron Resonance Spectrometry and Ab Initio Molecular Orbital Calculation

Andreas Nixdorf, Hans-Friedrich Grützmacher

European Journal of Mass Spectrometry

Select article: Rotational Isomers in Anhydrides from IR Spectroscopy and MO Calculations

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Research article

First published 1985-11

Rotational Isomers in Anhydrides from IR Spectroscopy and MO Calculations

N. B. Colthup

Applied Spectroscopy

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