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19 peer-reviewed articles • 4,996 peer-reviewed citations • Sorted by year • Download PDF (PDF by citations)
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1Machine learning enhances genotoxicity assessment using MultiFlow® DNA damage assay
Environmental and Molecular Mutagenesis, 2025, 66, 45-57
1.53Citations (PDF)
2Evaluation of the nitrosamine impurities of ACE inhibitors using computational, in vitro, and in vivo methods demonstrate no genotoxic potential
Environmental and Molecular Mutagenesis, 2024, 65, 203-221
1.519Citations (PDF)
3Predicting DNA-Reactivity of N-Nitrosamines: A Quantum Chemical Approach
Chemical Research in Toxicology, 2022, 35, 2068-2084
2.733Citations (PDF)
4Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
Journal of Chemical Physics, 2021, 155, 084801
2.31,277Citations (PDF)
5Application of Deep Neural Network Models in Drug Discovery Programs
ChemMedChem, 2021, 16, 3772-3786
2.343Citations (PDF)
6Computational Investigation of Drug Phototoxicity: Photosafety Assessment, Photo-Toxophore Identification, and Machine Learning
Chemical Research in Toxicology, 2019, 32, 2338-2352
2.740Citations (PDF)
7Predictive Multitask Deep Neural Network Models for ADME-Tox Properties: Learning from Large Data Sets
Journal of Chemical Information and Modeling, 2019, 59, 1253-1268
3.4208Citations (PDF)
8The All-Seeing Eye of Resonant Auger Electron Spectroscopy: A Study on Aqueous Solution Using Tender X-rays
Journal of Physical Chemistry Letters, 2018, 9, 4457-4462
3.119Citations (PDF)
9Matrix effects in the C 1s photoabsorption spectra of condensed naphthalene
Journal of Chemical Physics, 2016, 145, 234307
2.34Citations (PDF)
10X-Ray absorption spectra of microsolvated metal cations
Physical Chemistry Chemical Physics, 2016, 18, 16671-16681
2.16Citations (PDF)
11Physical Properties, Exciton Analysis, and Visualization of Core-Excited States: An Intermediate State Representation Approach
Journal of Chemical Theory and Computation, 2016, 12, 1314-30
3.845Citations (PDF)
12Statistical analysis of electronic excitation processes: Spatial location, compactness, charge transfer, and electron-hole correlation†
Journal of Computational Chemistry, 2015, 36, 1609-1620
2.3121Citations (PDF)
13Analysis and comparison of CVS-ADC approaches up to third order for the calculation of core-excited states
Journal of Chemical Physics, 2015, 142, 214104
2.3112Citations (PDF)
14Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Molecular Physics, 2015, 113, 184-215
1.12,830Citations (PDF)
15Investigating excited electronic states using the algebraic diagrammatic construction (ADC) approach of the polarisation propagator
Molecular Physics, 2014, 112, 774-784
1.1183Citations (PDF)
16Calculating core-level excitations and x-ray absorption spectra of medium-sized closed-shell molecules with the algebraic-diagrammatic construction scheme for the polarization propagator
Journal of Computational Chemistry, 2014, 35, 1900-1915
2.3168Citations (PDF)
17Calculating X-ray Absorption Spectra of Open-Shell Molecules with the Unrestricted Algebraic-Diagrammatic Construction Scheme for the Polarization Propagator
Journal of Chemical Theory and Computation, 2014, 10, 4583-98
3.897Citations (PDF)
18Charge and energy transfer in a bithiophene perylenediimide based donor–acceptor–donor system for use in organic photovoltaics
Physical Chemistry Chemical Physics, 2013, 15, 11704-11716
2.121Citations (PDF)
19HyperSBINN: A Hypernetwork-Enhanced Systems Biology-Informed Neural Network for Efficient Drug Cardiosafety Assessment
Journal of Computational Biology, 0, 33, 281-300
0.82Citations (PDF)