List of works - Kai Leonhard

Ab initio calculations of thermochemical properties of methanol clusters.

scientific article published on 8 February 2013

Addition to “Reactions of Chemically Activated Formic Acid Formed via HĊO + ȮH”

article

Assessing Statistical Uncertainties of Rare Events in Reactive Molecular Dynamics Simulations.

scientific article published on 28 July 2017

Automated Chemical Kinetic Modeling via Hybrid Reactive Molecular Dynamics and Quantum Chemistry Simulations

scientific article published on 06 July 2018

Automated discovery of reaction pathways, rate constants, and transition states using reactive molecular dynamics simulations

scientific article published on June 2015

COSMO-CAMPD: a framework for integrated design of molecules and processes based on COSMO-RS

Correcting Rate Constants from Anharmonic Molecular Dynamics for Quantum Effects

scientific article published on 31 January 2020

Direct Phase Equilibrium Simulations of NIPAM Oligomers in Water

scientific article published on 18 March 2016

Discussion of the Separation of Chemical and Relaxational Kinetics of Chemically Activated Intermediates in Master Equation Simulations

scientific article published on 3 February 2017

Efficient yet accurate approximations for ab initio calculations of alcohol cluster thermochemistry.

scientific article published in December 2015

General formulation of rovibrational kinetic energy operators and matrix elements in internal bond-angle coordinates using factorized Jacobians

scientific article published on 01 December 2016

Hydrogen Abstraction from n-Butyl Formate by H• and HO2•

scientific article published on 24 July 2013

Massive, automated solvent screening for minimum energy demand in hybrid extraction–distillation using COSMO-RS

article

PC-SAFT parameters from ab initio calculations

Prediction of Chain Propagation Rate Constants of Polymerization Reactions in Aqueous NIPAM/BIS and VCL/BIS Systems

scientific article published on 13 March 2017

Reactions of Chemically Activated Formic Acid Formed via HĊO + ȮH.

scientific article published on 8 March 2016

Screening of new solvents for artemisininextraction process using ab initio methodology

scientific article

The first HyDRA challenge for computational vibrational spectroscopy ⬇️

scientific article published on 03 August 2023

The first microsolvation step for furans: New experiments and benchmarking strategies

scientific article published on 01 April 2020

The furan microsolvation blind challenge for quantum chemical methods: First steps.