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Quickstart

  • Setup and Installation
  • Quickstart into Production
  • Commandline Usage
  • Geometry Input
  • Detailed Input
  • Compiling from Source

Guides

  • Singlepoint Calculations
  • Properties
  • Geometry Optimization
  • Exploration of the potential energy surface (PES)
  • Implicit Solvation
  • Calculation of Vibrational Frequencies
  • Molecular Dyamics Simulations
  • Meta-Dynamics Simulations
  • ONIOM
  • Reaction Path Methods
  • Growing String Method
  • Periodic Boundary Conditions
  • External Potentials and Embedding
  • GFN-Force-Field (GFN-FF)
  • C API to the extended tight binding program
  • Python Integration for the xtb API
  • Community resources

Submodules

  • Info Submodule
  • Docking Submodule (aISS)
  • Thermo Submodule
  • IR Submodule
  • Topology Submodule

CREST

  • CREST documentation

ENSO

  • Introduction to ENSO
  • Setting up ENSO
  • Usage
  • ANMR
  • Spectra Plotting

CENSO

  • Introduction to CENSO
  • Setting up CENSO
  • Censorc keyword definitions
  • Thresholds
  • Solvation
  • NMR
  • Trouble shooting
  • Usage examples
  • Abbreviations

QCxMS

  • Introduction to QCxMS
  • Setting up QCxMS
  • Running QCxMS
  • Visualization
  • Quickstart
  • QCxMS and QCEIMS related publications
    • Electron Ionizaion
      • xTB implementation:
    • Dissociative Electron Attachment
    • Collision Induced Dissociation

Misc

  • News
  • Versions and Changelog
  • xTB related Publications
  • License
  • Need Help
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  • Docs »
  • QCxMS and QCEIMS related publications
  • Edit on GitHub

QCxMS and QCEIMS related publications¶

Electron Ionizaion¶

S. Grimme Towards First Principles Calculation of Electron Impact Mass Spectra of Molecules. Angew. Chem. Int. Ed., 2013, 52, 6306-631. DOI: 10.1002/anie.201300158

Bauer, C. A.; Grimme, S. First principles calculation of electron ionization mass spectra for selected organic drug molecules. Org. Biomol. Chem., 2014, 12, 8737-8744. DOI: 10.1039/C4OB01668H

Bauer, C. A.; Grimme, S. Elucidation of Electron Ionization Induced Fragmentations of Adenine by Semiempirical and Density Functional Molecular Dynamics. J. Phys. Chem. A, 2014, 118, 11479-11484. DOI: 10.1021/jp5096618

Bauer, C. A.; Grimme, S. Automated Quantum Chemistry Based Molecular Dynamics Simulations of Electron Ionization Induced Fragmentations of the Nucleobases Uracil, Thymine, Cytosine, and Guanine. Eur. J. Mass Spectrom., 2015, 21, 125−140. DOI: 10.1255/ejms.1313

Bauer, C. A.; Grimme, S. How to Compute Electron Ionization Mass Spectra from First Principles. J. Phys. Chem. A, 2016, 120, 3755-3766. DOI: 10.1021/acs.jpca.6b02907

xTB implementation:¶

Asgeirsson, V.; Bauer, C. A.; Grimme, S. Quantum chemical calculation of electron ionization mass spectra for general organic and inorganic molecules. Chem. Sci., 2017, 8, 4879−4895. DOI: 10.1039/C7SC00601B

Koopman, J.; Grimme, S. Calculation of Electron Ionization Mass Spectra with Semiempirical GFNn-xTB Methods. ACS Omega, 2019, 4, 15120−15133. DOI: 10.1021/acsomega.9b02011

Dissociative Electron Attachment¶

Asgeirsson, V.; Bauer, C.A.; Grimme, S. Unimolecular decomposition pathways of negatively charged nitriles by ab initio molecular dynamics. Phys. Chem. Chem. Phys., 2016, 18, 31017-31026. DOI: 10.1039/C6CP06180J

Collision Induced Dissociation¶

Koopman, J.; Grimme, S. From QCEIMS to QCxMS: A Tool to Routinely Calculate CID Mass Spectra Using Molecular Dynamics. J. Am. Soc. Mass Spectrom, 2021. DOI: 10.1021/jasms.1c00098

Schreckenbach, S.A; Anderson, J.S.M; Koopman, J.; Jobst, K. Predicting the Mass Spectra of Environmental Pollutants Using Computational Chemistry: A Case Study and Critical Evaluation. J. Am. Soc. Mass Spectrom, 2021. DOI: 10.1021/jasms.1c00078

Schnegotzki, R.; Koopman, J., Grimme, S.; Süssmuth, R.D. Quantum Chemistry‐based Molecular Dynamics Simulations as a Tool for the Assignment of ESI‐MS/MS Spectra of Drug Molecules. Eur. J. Chem., 2022 DOI: 10.1002/chem.202200318

Koopman, J.; Grimme, S. Calculation of mass spectra with the QCxMS method for negatively and multiply charged molecules. ChemRxiv, 2022 DOI: 10.26434/chemrxiv-2022-w5260

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