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Analytical Chemistry

Working Paper

Completely computational model setup for spectroscopic techniques: the ab initio molecular dynamics indirect hard modeling (AIMD-IHM) approach

Justus Wöhl, Wassja Kopp, Iryna Yevlakhovych, Leo Bahr, Hans-Jürgen Koß, Kai Leonhard

Version 1 posted 03 January 2022

252

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Energy

Working Paper

Coupled Anharmonic Thermochemistry from Stratified Monte-Carlo Integration

Gabriel Rath, Wassja Kopp, Kai Leonhard

Version 1 posted 24 February 2021

342

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Theoretical and Computational Chemistry

Working Paper

Thermal decomposition of 1-ethyl-3-methylimidazolium acetate

Dzmitry Zaitsau, Maxim Papusha, Wassja Kopp, Kai Leonhard

Version 1 posted 16 June 2023

160

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Theoretical and Computational Chemistry

Working Paper

Efficient Generation of Torsional Energy Profiles by Multifidelity Gaussian Processes for Hindered-Rotor Corrections

Maximilian Fleck, Wassja A. Kopp, Narasimhan Viswanathan, Niels Hansen, Joachim Gross, Kai Leonhard

Version 1 posted 19 March 2024

81

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Theoretical and Computational Chemistry

Working Paper

Automatic potential energy surface exploration by accelerated reactive MD simulations: from pyrolysis to oxidation chemistry

Wassja Kopp, Can Huang, Yuqing Zhao, Peiyang Yu, Felix Schmalz, Lukas Krep, Kai Leonhard

Version 1 posted 16 October 2023

221

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Physical Chemistry

Working Paper

The first HyDRA challenge for computational vibrational spectroscopy

Taija L. Fischer, Margarethe Bödecker, Sophie M. Schweer, Jennifer Dupont, Valéria Lepère, Anne Zehnacker-Rentien, Martin A. Suhm, Benjamin Schröder, Tobias Henkes, Diego M. Andrada, Roman M. Balabin, Haobam K. Singh, Himangshu P. Bhattacharyya, Manabendra Sarma, Silvan Käser, Kai Töpfer, Luis I. Vazquez-Salazar, Eric D. Boittier, Markus Meuwly, Giacomo Mandelli, Cecilia Lanzi, Riccardo Conte, Michele Ceotto, Fabian Dietrich, Vicente Cisternas, Ramachandran Gnanasekaran, Michael Hippler, Mahmoud Jarraya, Majdi Hochlaf, Narasimhan Viswanathan, Thomas Nevolianis, Gabriel Rath, Wassja A. Kopp, Kai Leonhard, Ricardo A. Mata

Version 2 posted 10 March 2023

455

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6 results in Wassja A. Kopp in Authors: Wassja A. Kopp

Completely computational model setup for spectroscopic techniques: the ab initio molecular dynamics indirect hard modeling (AIMD-IHM) approach

Coupled Anharmonic Thermochemistry from Stratified Monte-Carlo Integration

Thermal decomposition of 1-ethyl-3-methylimidazolium acetate

Efficient Generation of Torsional Energy Profiles by Multifidelity Gaussian Processes for Hindered-Rotor Corrections

Automatic potential energy surface exploration by accelerated reactive MD simulations: from pyrolysis to oxidation chemistry

The first HyDRA challenge for computational vibrational spectroscopy

6 results in Authors: Wassja A. Kopp