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List of works by Jan Wenzel

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

article

Analysis and comparison of CVS-ADC approaches up to third order for the calculation of core-excited states

scientific article published on June 2015

Calculating X-ray Absorption Spectra of Open-Shell Molecules with the Unrestricted Algebraic-Diagrammatic Construction Scheme for the Polarization Propagator

scientific article published on October 2014

Calculating core-level excitations and X-ray absorption spectra of medium-sized closed-shell molecules with the algebraic-diagrammatic construction scheme for the polarization propagator

scientific article

Charge and energy transfer in a bithiophene perylenediimide based donor–acceptor–donor system for use in organic photovoltaics

scientific article published in 2013

Computational Investigation of Drug Phototoxicity: Photosafety Assessment, Photo-Toxophore Identification, and Machine Learning

scientific article published on 01 November 2019

Enhancing compound safety assessment using “Multitask” deep neural nets

scientific article published in October 2018

Investigating excited electronic states using the algebraic diagrammatic construction (ADC) approach of the polarisation propagator

scientific article published on 4 March 2014

Matrix effects in the C 1s photoabsorption spectra of condensed naphthalene

scientific article published in December 2016

Physical Properties, Exciton Analysis, and Visualization of Core-Excited States: An Intermediate State Representation Approach

scientific article published on 17 February 2016

Predictive Multitask Deep Neural Network Models for ADME-Tox Properties: Learning from Large Data Sets

scientific article published on 24 January 2019

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

scientific article published on 28 August 2021

Statistical analysis of electronic excitation processes: Spatial location, compactness, charge transfer, and electron-hole correlation

scientific article published on 29 June 2015

The All-Seeing Eye of Resonant Auger Electron Spectroscopy: A Study on Aqueous Solution Using Tender X-rays

scientific article published on 18 July 2018

X-Ray absorption spectra of microsolvated metal cations

scientific article published in 2016

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