Peacemaker - The Quantum Cluster Equilibrium Approach to Liquid Phase Properties

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.

Getting Peacemaker

Peacemaker (Linux version only) can be obtained freely for academic use:
- Download Peacemaker 2.8
- Download Peacemaker 3 (beta)
The Peacemaker manual is available upon request. Please contact qce@thch.uni-bonn.de

To learn more about Peacemaker, read our publications:

P. Zaby, J. Ingenmey, B. Kirchner, S. Grimme, S. Ehlert, Calculation of improved enthalpy and entropy of vaporization by a modified partition function in quantum cluster equilibrium theory, J. Chem. Phys. (2021), 155, 104101. DOI: 10.1063/5.0061187
J. Blasius, B. Kirchner, Cluster-weighting in Bulk Phase Vibrational Circular Dichroism, J. Phys. Chem. B (2020), 124, 7272-7283. DOI: 10.1021/acs.jpcb.0c06313
G. Marchelli, J. Ingenmey, B. Kirchner, Activity coefficients of binary methanol alcohol mixtures from cluster weighting, ChemistryOpen (2020), 9, 774-785. DOI: 10.1002/open.202000171
J. Blasius, E. Perlt, J. Ingenmey, M. von Domaros, O. Hollóczki, B. Kirchner, Predicting mole fraction dependent dissociation for weak acids, Angew. Chem. Int. Ed. (2019), 58, 3212-3216. DOI: 10.1002/anie.201811839
J. Blasius, E. Perlt, J. Ingenmey, M. von Domaros, O. Hollóczki, B. Kirchner, Dissoziation schwacher Säuren über den gesamten Molenbruchbereich, Angew. Chem. (2019), 131, 3245-3249. DOI: 10.1002/ange.201811839
J. Ingenmey, J. Blasius, G. Marchelli, A. Riegel, B. Kirchner, A Cluster Approach for Activity Coefficients: General Theory and Implementation, J. Chem. Eng. Data (2019), 64, 255-261. DOI: 10.1021/acs.jced.8b00779
M. von Domaros, E. Perlt, J. Ingenmey, G. Marchelli, B. Kirchner, Peacemaker 2: Making clusters talk about binary mixtures and neat liquids, SoftwareX (2018), 7, 356-359. DOI: 10.1016/j.softx.2018.11.002
J. Ingenmey, M. von Domaros, E. Perlt, S. P. Verevkin, B. Kirchner, Thermodynamics and proton activities of protic ionic liquids with quantum cluster equilibrium theory, J. Chem. Phys. (2018), 148, 193822. DOI: 10.1063/1.5010791
E. Perlt, M. von Domaros, B. Kirchner, R. Ludwig, F. Weinhold, Predicting the Ionic Product of Water, Sci. Rep. (2017), 7, 10244. DOI: 10.1038/s41598-017-10156-w
J. Ingenmey, M. v. Domaros, B. Kirchner, Predicting miscibility of binary liquids from small cluster QCE calculations, J. Chem. Phys. (2017), 146, 154502. DOI: 10.1063/1.4980032
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