Quantum chemical mass spectrometry:ab initioprediction of electron ionization mass spectra and identification of new fragmentation pathways

Automated Quantum Chemistry Based Molecular Dynamics Simulations of Electron Ionization Induced Fragmentations of the Nucleobases Uracil, Thymine, Cytosine, and Guanine

(2015) Christoph Alexander Bauer et al.   EUROPEAN JOURNAL OF MASS SPECTROMETRY

Elucidation of Electron Ionization Induced Fragmentations of Adenine by Semiempirical and Density Functional Molecular Dynamics

(2014) Christoph Alexander Bauer et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Rearrangements Leading to Fragmentations of Hydrocinnamate and Analogous Nitrogen-Containing Anions Upon Collision-Induced Dissociation

(2014) Elizabeth A. L. Gillis et al.   JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY

First principles calculation of electron ionization mass spectra for selected organic drug molecules

(2014) Christoph Alexander Bauer et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Density functional tight binding

(2014) M. Elstner et al.   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Predicting collision-induced dissociation spectra: Semi-empirical calculations as a rapid and effective tool in software-aided mass spectral interpretation

(2014) Patricia Wright et al.   RAPID COMMUNICATIONS IN MASS SPECTROMETRY

Towards First Principles Calculation of Electron Impact Mass Spectra of Molecules

(2013) Stefan Grimme   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Fragmentation reactions of Si2Cl6+ in the gas phase—A quantum-chemical and mass-spectrometric assessment

(2013) Elie M.L. Fink et al.   INTERNATIONAL JOURNAL OF MASS SPECTROMETRY

Differentiation of Diastereoisomers of Protected 1,2-Diaminoalkylphosphonic Acids by EI Mass Spectrometry and Density Functional Theory

(2013) Ewelina Drabik et al.   JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY

A predictive science approach to aid understanding of electrospray ionisation tandem mass spectrometric fragmentation pathways of small molecules using density functional calculations

(2013) Angelika Galezowska et al.   RAPID COMMUNICATIONS IN MASS SPECTROMETRY

Computational mass spectrometry for small molecules

(2013) Kerstin Scheubert et al.   Journal of Cheminformatics

The ESI CAD fragmentations of protonated 2,4,6-tris(benzylamino)- and tris(benzyloxy)-1,3,5-triazines involve benzyl-benzyl interactions: a DFT study

(2012) M. Ramesh et al.   JOURNAL OF MASS SPECTROMETRY

DFT study of the fragmentation mechanism of uracil RNA base

(2012) Leila Sadr Arani et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Tandem mass spectrometric analysis and density functional theory calculations on the fragmentation behavior of two tetradecanoylingenol regioisomers fromEuphorbia wallichii

(2012) Bing Xia et al.   RAPID COMMUNICATIONS IN MASS SPECTROMETRY

Deprotonated N-(2,4-dinitrophenyl)amino acids undergo cyclization in solution and the gas phase

(2011) M. George et al.   INTERNATIONAL JOURNAL OF MASS SPECTROMETRY

An Extension of the Hirshfeld Method to Open Shell Systems Using Fractional Occupations

(2011) D. Geldof et al.   Journal of Chemical Theory and Computation

Hydrogen rearrangement and ring cleavage reactions study of progesterone by triple quadrupole mass spectrometry and density functional theory

(2011) Yassin A. Jeilani et al.   JOURNAL OF MASS SPECTROMETRY

Density Functional Theory and Mass Spectrometry of Phthalate Fragmentations Mechanisms: Modeling Hyperconjugated Carbocation and Radical Cation Complexes with Neutral Molecules

(2011) Yassin A. Jeilani et al.   JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY

In silico fragmentation for computer assisted identification of metabolite mass spectra

(2010) Sebastian Wolf et al.   BMC BIOINFORMATICS

Origin of the size-dependence of the polarizability per atom in heterogeneous clusters: The case of AlP clusters

(2010) Alisa Krishtal et al.   JOURNAL OF CHEMICAL PHYSICS

A System-Dependent Density-Based Dispersion Correction

(2010) Stephan N. Steinmann et al.   Journal of Chemical Theory and Computation

Isomer differentiation via collision-induced dissociation: The case of protonated α-, β2- and β3-phenylalanines and their derivatives

(2010) Adrian K. Y. Lam et al.   RAPID COMMUNICATIONS IN MASS SPECTROMETRY

Fragmentation studies and electrospray ionization mass spectrometry of lapachol: protonated, deprotonated and cationized species

(2010) Ricardo Vessecchi et al.   RAPID COMMUNICATIONS IN MASS SPECTROMETRY

Matching Structures to Mass Spectra Using Fragmentation Patterns: Are the Results As Good As They Look?

(2009) Emma L. Schymanski et al.   ANALYTICAL CHEMISTRY

Density-functional tight-binding for beginners

(2009) Pekka Koskinen et al.   COMPUTATIONAL MATERIALS SCIENCE

Accurate interaction energies at density functional theory level by means of an efficient dispersion correction

(2009) Alisa Krishtal et al.   JOURNAL OF CHEMICAL PHYSICS

Electrostatic Potentials from Self-Consistent Hirshfeld Atomic Charges

(2009) Sofie Van Damme et al.   Journal of Chemical Theory and Computation

Gas-phase dissociation of 1,4-naphthoquinone derivative anions by electrospray ionization tandem mass spectrometry

(2009) Ricardo Vessecchi et al.   JOURNAL OF MASS SPECTROMETRY

Mass spectrometric characterization of 4-oxopentanoic acid and gas-phase ion fragmentation mechanisms studied using a triple quadrupole and time-of-flight analyzer hybrid system and density functional theory

(2009) Basem Kanawati et al.   RAPID COMMUNICATIONS IN MASS SPECTROMETRY

Can density functional theory (DFT) be used as an aid to a deeper understanding of tandem mass spectrometric fragmentation pathways?

(2009) Alexander Alex et al.   RAPID COMMUNICATIONS IN MASS SPECTROMETRY

Influence of Structure on the Polarizability of Hydrated Methane Sulfonic Acid Clusters

(2008) Alisa Krishtal et al.   Journal of Chemical Theory and Computation

FiD: a software forab initiostructural identification of product ions from tandem mass spectrometric data

(2008) Markus Heinonen et al.   RAPID COMMUNICATIONS IN MASS SPECTROMETRY