Publications by authors named "Eva Perlt"

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Machine-learning to predict anharmonic frequencies: a study of models and transferability.
Jamoliddin Khanifaev, Tim Schrader, Eva Perlt

Phys Chem Chem Phys· September 2024

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HOpen - Guest Editorial.
Mihail Barboiu, Barbara Kirchner, Eva Perlt, Alessandro Scarso

ChemistryOpen· May 2024

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The effect of machine learning predicted anharmonic frequencies on thermodynamic properties of fluid hydrogen fluoride.
Jamoliddin Khanifaev, Tim Schrader, Eva Perlt

J Chem Phys· March 2024

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Koopmans' theorem for acidic protons.
Tim Schrader, Jamoliddin Khanifaev, Eva Perlt

Chem Commun (Camb)· November 2023

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TURBOMOLE: Today and Tomorrow.
Yannick J Franzke, Christof Holzer, Josefine H Andersen, Tomislav Begušić, Florian Bruder, Eva Perlt

J Chem Theory Comput· October 2023

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Performance of Common Density Functionals for Excited States of Tetraphenyldibenzoperiflanthene.
Tim Schrader, Eva Perlt, Torsten Fritz, Marek Sierka

J Phys Chem A· April 2023

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The Ionic Product of Water in the Eye of the Quantum Cluster Equilibrium.
Barbara Kirchner, Johannes Ingenmey, Michael von Domaros, Eva Perlt

Molecules· February 2022

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Strong Ferromagnetic Exchange Coupling and Single-Molecule Magnetism in MoS-Bridged Dilanthanide Complexes.
Lucy E Darago, Monica D Boshart, Brian D Nguyen, Eva Perlt, Joseph W Ziller

J Am Chem Soc· June 2021

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Molecular Orientation at the Squalene/Air Interface from Sum Frequency Generation Spectroscopy and Atomistic Modeling.
Michael von Domaros, Yangdongling Liu, Jana L Butman, Eva Perlt, Franz M Geiger

J Phys Chem B· April 2021

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TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations.
Sree Ganesh Balasubramani, Guo P Chen, Sonia Coriani, Michael Diedenhofen, Marius S Frank, Eva Perlt

J Chem Phys· May 2020

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Anharmonicity of Vibrational Modes in Hydrogen Chloride-Water Mixtures.
Eva Perlt, Sarah A Berger, Anne-Marie Kelterer, Barbara Kirchner

J Chem Theory Comput· April 2019

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Predicting Mole-Fraction-Dependent Dissociation for Weak Acids.
Jan Blasius, Johannes Ingenmey, Eva Perlt, Michael von Domaros, Oldamur Hollóczki

Angew Chem Int Ed Engl· March 2019

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Thermodynamics and proton activities of protic ionic liquids with quantum cluster equilibrium theory.
Johannes Ingenmey, Michael von Domaros, Eva Perlt, Sergey P Verevkin, Barbara Kirchner

J Chem Phys· May 2018

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Finding the best density functional approximation to describe interaction energies and structures of ionic liquids in molecular dynamics studies.
Eva Perlt, Promit Ray, Andreas Hansen, Friedrich Malberg, Stefan Grimme

J Chem Phys· May 2018

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Predicting the Ionic Product of Water.
Eva Perlt, Michael von Domaros, Barbara Kirchner, Ralf Ludwig, Frank Weinhold

Sci Rep· August 2017

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Anharmonic effects in the quantum cluster equilibrium method.
Michael von Domaros, Eva Perlt

J Chem Phys· March 2017

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Floating orbital molecular dynamics simulations.
Eva Perlt, Marc Brüssel, Barbara Kirchner

Phys Chem Chem Phys· April 2014

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A one-parameter quantum cluster equilibrium approach.
Marc Brüssel, Eva Perlt, Michael von Domaros, Martin Brehm, Barbara Kirchner

J Chem Phys· October 2012

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Importance of structural motifs in liquid hydrogen fluoride.
Eva Perlt, Joachim Friedrich, Michael von Domaros, Barbara Kirchner

Chemphyschem· December 2011

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Binary systems from quantum cluster equilibrium theory.
Marc Brüssel, Eva Perlt, Sebastian B C Lehmann, Michael von Domaros, Barbara Kirchner

J Chem Phys· November 2011

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Coupled Cluster in Condensed Phase. Part I: Static Quantum Chemical Calculations of Hydrogen Fluoride Clusters.
Joachim Friedrich, Eva Perlt, Martin Roatsch, Christian Spickermann, Barbara Kirchner

J Chem Theory Comput· April 2011

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Coupled Cluster in Condensed Phase. Part II: Liquid Hydrogen Fluoride from Quantum Cluster Equilibrium Theory.
Christian Spickermann, Eva Perlt, Michael von Domaros, Martin Roatsch, Joachim Friedrich

J Chem Theory Comput· April 2011

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