Peacemaker - The Quantum Cluster Equilibrium Approach to Liquid Phase Properties

Getting Peacemaker

• Peacemaker (Linux version only) can be obtained freely for academic use:
  • Download Peacemaker 2.8¹
  • Download Peacemaker 3 (beta)²
• 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: 10.1063/5.0061187³
• 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.0c06313⁴
• 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.202000171⁵
• 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 ⁶
  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 ⁷
• 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 ⁸
• 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 ⁹
• 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 ¹⁰
• 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 ¹¹
• 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 ¹²
• M. v. Domaros, E. Perlt, Anharmonic effects in the quantum cluster equilibrium method, J. Chem. Phys. (2017), 146, 124114. DOI: 10.1063/1.4978958 ¹³
• 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 ¹⁴
• 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 ¹⁵
• 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 ¹⁶
• 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 ¹⁷
• 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 ¹⁸
• 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 ¹⁹
• 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 ²⁰
• 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 ²¹
• 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 ²²
• 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 ²³
• 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 ²⁴
• 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 ²⁵