Diabatic ordering of vibrational normal modes in reaction valley studies. - Zoran Konkoli; Dieter Cremer; Elfi Kraka (J. Comput. Chem., 1997)

The para-didehydropyridine, para-didehydropyridinium, and related biradicals - a contribution to the chemistry of enediyne antitumor drugs. - Elfi Kraka; Dieter Cremer (J. Comput. Chem., 2001)

Re-evaluation of the bond length-bond strength rule: The stronger bond is not always the shorter bond. - Elfi Kraka; Dani Setiawan; Dieter Cremer (J. Comput. Chem., 2016)

Correlating the vibrational spectra of structurally related molecules: A spectroscopic measure of similarity. - Yunwen Tao; Wenli Zou; Dieter Cremer; Elfi Kraka (J. Comput. Chem., 2018)

A Critical Evaluation of Vibrational Stark Effect (VSE) Probes with the Local Vibrational Mode Theory. - Niraj Verma; Yunwen Tao; Wenli Zou; Xia Chen; Xin Chen; Marek Freindorf; Elfi Kraka (Sensors, 2020)

Equilibrium Geometries, Adiabatic Excitation Energies and Intrinsic C=C/C-H Bond Strengths of Ethylene in Lowest Singlet Excited States Described by TDDFT. - Yunwen Tao; Linyao Zhang; Wenli Zou; Elfi Kraka (Symmetry, 2020)

Comment on "Exploring nature and predicting strength of hydrogen bonds: A correlation analysis between atoms-in-molecules descriptors, binding energies, and energy components of symmetry-adapted perturbation theory". - Sadisha Nanayakkara; Yunwen Tao; Elfi Kraka (J. Comput. Chem., 2021)

Deep Learning-Based Ligand Design Using Shared Latent Implicit Fingerprints from Collaborative Filtering. - Raghuram Srinivas; Niraj Verma; Elfi Kraka; Eric C. Larson (J. Chem. Inf. Model., 2021)

CO bonding in hexa- and pentacoordinate carboxy-neuroglobin: A quantum mechanics/molecular mechanics and local vibrational mode study. - Marek Freindorf; Alexis Antoinette Ann Delgado; Elfi Kraka (J. Comput. Chem., 2022)

XInsight: Revealing Model Insights for GNNs with Flow-Based Explanations. - Eli J. Laird; Ayesh Madushanka; Elfi Kraka; Corey Clark (xAI (2), 2023)

SmartCADD: AI-QM Empowered Drug Discovery Platform with Explainability. - Ayesh Madushanka; Eli J. Laird; Corey Clark; Elfi Kraka (J. Chem. Inf. Model., 2024)

Iron-histidine bonding in bishistidyl hemoproteins-A local vibrational mode study. - Marek Freindorf; Juliana J. Antonio; Elfi Kraka (J. Comput. Chem., 2024)

Chemical bonding in Uranium-based materials: A local vibrational mode case study of Cs 2 UO 2 Cl 4 and UCl 4 crystals. - Filippo Bodo; Alessandro Erba 002; Elfi Kraka; Renaldo T. Moura Jr. (J. Comput. Chem., 2024)

Unraveling the effect of aromaticity for the dynamics of excited states of single benzene fluorophores. - Michael Filatov; Vladimir A. Mironov; Elfi Kraka (J. Comput. Chem., 2024)

A Closer Look at the FeS Heme Bonds in Azotobacter vinelandii Bacterioferritin: QM/MM and Local Mode Analysis. - Marek Freindorf; Elfi Kraka (J. Comput. Chem., 2025)

Chemical Bond Overlap Descriptors From Multiconfiguration Wavefunctions. - Carlos Vital dos Santos Júnior; Elfi Kraka; Renaldo T. Moura Jr. (J. Comput. Chem., 2025)