List of Publications

Please note that I continue to publish under my maiden name Perlt

Peer-reviewed articles

2020 2019 2018 2017 2016 2014 2013 2012 2011

2020

  1. “TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations”
    S. G. Balasubramani et al. [including E. Perlt]
    J. Chem. Phys. 152, 184107 (2020)

2019

  1. “Predicting Mole‐Fraction‐Dependent Dissociation for Weak Acids”
    J. Blasius, J. Ingenmey, E. Perlt, M. von Domaros, O. Hollóczki, and B. Kirchner
    Angew. Chem. Int. Ed. 58, 3212-3216 (2019)
    “Dissoziation schwacher Säuren über den gesamten Molenbruchbereich”
    Angew. Chem. 131, 3245-3249 (2019)

  2. “Anharmonicity of Vibrational Modes in Hydrogen Chloride–Water Mixtures”
    E. Perlt, S. A. Berger, A.-M. Kelterer, and B. Kirchner
    J. Chem. Theory Comput. 15(4), 2535-2547 (2019) Angew. Chem. 131, 3245-3249 (2019)

2018

  1. “Thermodynamics and proton activities of protic ionic liquids with quantum cluster equilibrium theory”
    J. Ingenmey, M. von Domaros, E. Perlt, S. P. Verevkin, and B. Kirchner
    J. Chem. Phys. 148, 193822 (2018)

  2. “Finding the best density functional approximation to describe interaction energies and structures of ionic liquids in molecular dynamics studies “
    E. Perlt, P. Ray, A. Hansen, F. Malberg, S. Grimme, and B. Kirchner

  3. “Peacemaker 2: Making clusters talk about binary mixtures and neat liquids”
    M. von Domaros, E. Perlt, J. Ingenmey, G. Marchelli, and B. Kirchner
    SoftwareX 7, 356-359 (2018) J. Chem. Phys. 148, 193835 (2018)

2017

  1. “Predicting the Ionic Product of Water”
    E. Perlt, M. von Domaros, B. Kirchner, R. Ludwig, and F. Weinhold
    Sci. Rep. 7, 10244 (2017)

  2. “Anharmonic effects in the quantum cluster equilibrium method”
    M. von Domaros, and E. Perlt
    J. Chem. Phys. 146, 124114 (2017)

2016

  1. “Unrestricted Floating Orbitals for the Investigation of Open Shell Systems”
    E. Perlt, C. Apostolidou, M. Eggers, and B. Kirchner
    Int. J. Chem. 8, 194-202 (2016)

2014

  1. “Floating orbital molecular dynamics simulations”
    E. Perlt, M. Brüssel, and B. Kirchner
    Phys. Chem. Chem. Phys. 16(15), 6997-7005 (2014)

2013

  1. “Preparation and Characterization of Dinuclear Nickel (II) Complexes Containing N3Ni (μ1, 3‐SO3R) 2 (μ‐RCN4) NiN3 Cores: Crystal Structures and Magnetic Properties”
    J. Lach, E. Perlt, B. Kirchner, and B. Kersting
    Z. Anorg. Allg. Chem. 639, 524-532 (2013)

2012

  1. “A one-parameter quantum cluster equilibrium approach”
    M. Brüssel, E. Perlt, M. von Domaros, M. Brehm, and B. Kirchner
    J. Chem. Phys. 137, 164107 (2012)

2011

  1. “Importance of structural motifs in liquid hydrogen fluoride”
    E. Perlt, J. Friedrich, M. von Domaros, and B. Kirchner
    ChemPhysChem 12 (17), 3474-3482 (2011)
  2. “Binary systems from quantum cluster equilibrium theory”
    M. Brüssel, E. Perlt, S. B. C. Lehmann, M. von Domaros, and B. Kirchner
    J. Chem. Phys. 135, 194113 (2011)
  3. “What can clusters tell us about the bulk?: Peacemaker: Extended quantum cluster equilibrium calculations”
    B. Kirchner, C. Spickermann, S. B. C. Lehmann, E. Perlt, J. Langner, M. von Domaros, P. Reuther, F. Uhlig, M. Kohagen, and M. Brüssel
    Comput. Phys. Commun. 182(7), 1428-1446 (2011)
  4. “Coupled cluster in condensed phase. Part II: Liquid hydrogen fluoride from quantum cluster equilibrium theory”
    C. Spickermann, E. Perlt, M. von Domaros, M. Roatsch, J. Friedrich, and B. Kirchner
    J. Chem. Theory Comput. 7 (4), 868-875 (2011)
  5. “Coupled cluster in condensed phase. Part I: Static quantum chemical calculations of hydrogen fluoride clusters”
    J. Friedrich, E. Perlt, M. Roatsch, C. Spickermann, and B. Kirchner
    J. Chem. Theory Comput. 7 (4), 843-851 (2011)

Textbook Chapter

Textbook (Ed)