Peacemaker - The Quantum Cluster Equilibrium Approach to Liquid Phase Properties

Welcome to the website of the Peacemaker software project.

QCE theory applies statistical mechanics to quantum-chemically optimized clusters to obtain the partition function of the system and any quantity that can be derived therefrom. Peacemaker works with pure substances and binary mixtures.

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To learn more about Peacemaker, read our publications:
  • M. v. Domaros, E. Perlt, Anharmonic effects in the quantum cluster equilibrium method, J. Chem. Phys. (2017), 146, 124114. DOI: 10.1063/1.4978958
  • M. von Domaros, S. Jähnigen, J. Friedrich, B. Kirchner, Quantum cluster equilibrium model of N-methylformamide–water binary mixtures, J. Chem. Phys. (2016), 144, 064305. DOI: 10.1063/1.4941278
  • B. Kirchner, F. Weinhold, J. Friedrich, E. Perlt, S. B. C. Lehmann, Quantum Cluster Equilibrium, in Many-Electron Approaches in Physics, Chemistry and Mathematics: A Multidisciplinary View (Mathematical Physics Studies), edited by V. Bach and L. Delle Site, Springer, (2014), 77-96. DOI: 10.1007/978-3-319-06379-9_4
  • M. Brüssel, E. Perlt, M. v. Domaros, M. Brehm, B. Kirchner, A one-parameter quantum cluster equilibrium approach, J. Chem. Phys., (2012), 137, 164107. DOI: 10.1063/1.4759154
  • M. Brüssel, E. Perlt, S. B. C. Lehmann, M. v. Domaros, B. Kirchner, Binary systems from quantum cluster equilibrium theory, J. Chem. Phys., (2011), 135 (19), 194113. DOI: 10.1063/1.3662071
  • E. Perlt, J. Friedrich, M. v. Domaros, and B. Kirchner, Importance of Structural Motifs in Liquid Hydrogen Fluoride, ChemPhysChem, (2011), 12 (17), 3474-3482. DOI: 10.1002/cphc.201100592
  • B. Kirchner, C. Spickermann, S. B. C. Lehmann, E. Perlt, J. Langner, M. von Domaros, P. Reuther, F. Uhlig, M. Kohagen and M. Brüssel, What can clusters tell us about the bulk? PEACEMAKER: Extended quantum cluster equilibrium calculations., Comput. Phys. Commun., (2011), 182 (7), 1428-1446. DOI: 10.1016/j.cpc.2011.03.011
  • C. Spickermann, E. Perlt, M. von Domaros, M. Roatsch, J. Friedrich, and B. Kirchner, Coupled Cluster in Condensed Phase. Part II: Liquid Hydrogen Fluoride from Quantum Cluster Equilibrium Theory, J. Chem. Theory Comput., (2011), 7 (4), 868-875. DOI: 10.1021/ct200074c
  • J. Friedrich, E. Perlt, M. Roatsch, C. Spickermann, and B. Kirchner, Coupled Cluster in Condensed Phase. Part I: Static Quantum Chemical Calculations of Hydrogen Fluoride Clusters, J. Chem. Theory Comput., (2011), 7 (4), 843-851. DOI: 10.1021/ct100131c
  • S. B. C. Lehmann, C. Spickermann and B. Kirchner, Quantum cluster equilibrium theory applied in hydrogen bond number studies of water.
    Part II: Icebergs in a two-dimensional water continuum?
    , J. Chem. Theory Comput., (2009), 5, 1650-1656. DOI: 10.1021/ct900189v
  • S. B. C. Lehmann, C. Spickermann and B. Kirchner, Quantum cluster equilibrium theory applied in hydrogen bond number studies of water.
    Part I: Assessment of the quantum cluster equilibrium model for liquid water
    , J. Chem. Theory Comput., (2009), 5, 1640-1649. DOI: 10.1021/ct800310a
  • C. Spickermann, S. B. C. Lehmann and B. Kirchner, Introducing phase transitions to quantum chemistry - From Trouton's rule to first principles vaporization entropies, J. Chem. Phys., (2008), 128, 244506. DOI: 10.1063/1.2937894
  • B. Kirchner, Cooperative versus dispersion effects: What is more important in an associated liquid such as water?, J. Chem. Phys., (2005), 123, 204116/1-13. DOI:10.1063/1.2126977
Impressum Last modified 14.03.2017 W. Reckien