Publications

Peer-reviewed articles

2021

Strong Ferromagnetic Exchange Coupling and Single-Molecule Magnetism in MoS₄^3--Bridged Dilanthanide Complexes
L. E. Darago, M. D. Boshart, B. D. Nguyen, E. Perlt, J. W. Ziller, W. W. Lukens, F. Furche, W. J. Evans, and J. R. Long
J. Am. Chem. Soc. 143(22), 8465−8475 (2021) (full text)

Molecular Orientation at the Squalene/Air Interface from Sum Frequency Generation Spectroscopy and Atomistic Modeling
M. von Domaros, Y. Liu, J. L. Butman, E. Perlt, F. M. Geiger, and D. J. Tobias
J. Phys. Chem. B 125(15), 3932−3941 (2021) (full text)

2020

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) (full text)

2019

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) (full text); Angew. Chem. 131, 3245−3249 (2019) (full text)

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) (full text)

2018

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) (full text)

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
J. Chem. Phys. 148, 193835 (2018) (full text)

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) (full text)

2017

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

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

2016

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) (full text)

2014

Floating orbital molecular dynamics simulations
E. Perlt, M. Brüssel, and B. Kirchner
Phys. Chem. Chem. Phys. 16(15), 6997−7005 (2014) (full text)

2013

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) (full text)

2012

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) (full text)

2011

Importance of structural motifs in liquid hydrogen fluoride
E. Perlt, J. Friedrich, M. von Domaros, and B. Kirchner
ChemPhysChem 12 (17), 3474−3482 (2011) (full text)

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) (full text)

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) (full text)

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) (full text)

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) (full text)

Textbook Chapter

Quantum Cluster Equilibrium
B. Kirchner, F. Weinhold, J. Friedrich, E. Perlt, and S. B. C. Lehmann
In: Many-Electron Approaches in Physics, Chemistry and Mathematics. Mathematical Physics Studies. V. Bach, L. Delle Site L. (eds) Springer, Cham (2014) (full text)

Textbook (Ed)

Basis Sets in Computational Chemistry
E. Perlt (Ed)
Lecture Notes in Chemistry Springer International Publishing (2021) (full text)

Ionic Liquids II
B. Kirchner, and E. Perlt (Ed)
Topics in Current Chemistry Collections Springer International Publishing (2018) (full text)