Elfi Kraka

17 papers Journal 16Unranked 1
YearRankTypeTitle / Venue / Authors
2025 J jnl
A Closer Look at the FeS Heme Bonds in
J. Comput. Chem.
Marek Freindorf, Elfi Kraka
2025 J jnl
Chemical Bond Overlap Descriptors From Multiconfiguration Wavefunctions.
J. Comput. Chem.
Carlos Vital dos Santos Júnior, Elfi Kraka, Renaldo T. Moura Jr.
2024 J jnl
Chemical bonding in Uranium-based materials: A local vibrational mode case study of Cs 2 UO 2 Cl 4 and UCl 4 crystals.
J. Comput. Chem.
Filippo Bodo, Alessandro Erba, Elfi Kraka, Renaldo T. Moura Jr.
2024 J jnl
Iron-histidine bonding in bishistidyl hemoproteins-A local vibrational mode study.
J. Comput. Chem.
Marek Freindorf, Juliana J. Antonio, Elfi Kraka
2024 J jnl
SmartCADD: AI-QM Empowered Drug Discovery Platform with Explainability.
J. Chem. Inf. Model.
Ayesh Madushanka, Eli J. Laird, Corey Clark, Elfi Kraka
2024 J jnl
Unraveling the effect of aromaticity for the dynamics of excited states of single benzene fluorophores.
J. Comput. Chem.
Michael Filatov, Vladimir A. Mironov, Elfi Kraka
2023 — conf
XInsight: Revealing Model Insights for GNNs with Flow-Based Explanations.
xAI (2)
Eli J. Laird, Ayesh Madushanka, Elfi Kraka, Corey Clark
2023 J jnl
XInsight: Revealing Model Insights for GNNs with Flow-based Explanations.
CoRR
Eli J. Laird, Ayesh Madushanka, Elfi Kraka, Corey Clark
2022 J jnl
CO bonding in hexa- and pentacoordinate carboxy-neuroglobin: A quantum mechanics/molecular mechanics and local vibrational mode study.
J. Comput. Chem.
Marek Freindorf, Alexis Antoinette Ann Delgado, Elfi Kraka
2021 J jnl
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".
J. Comput. Chem.
Sadisha Nanayakkara, Yunwen Tao, Elfi Kraka
2021 J jnl
Deep Learning-Based Ligand Design Using Shared Latent Implicit Fingerprints from Collaborative Filtering.
J. Chem. Inf. Model.
Raghuram Srinivas, Niraj Verma, Elfi Kraka, Eric C. Larson
2020 J jnl
A Critical Evaluation of Vibrational Stark Effect (VSE) Probes with the Local Vibrational Mode Theory.
Sensors
Niraj Verma, Yunwen Tao, Wenli Zou, Xia Chen, Xin Chen, Marek Freindorf, Elfi Kraka
2020 J jnl
Equilibrium Geometries, Adiabatic Excitation Energies and Intrinsic C=C/C-H Bond Strengths of Ethylene in Lowest Singlet Excited States Described by TDDFT.
Symmetry
Yunwen Tao, Linyao Zhang, Wenli Zou, Elfi Kraka
2018 J jnl
Correlating the vibrational spectra of structurally related molecules: A spectroscopic measure of similarity.
J. Comput. Chem.
Yunwen Tao, Wenli Zou, Dieter Cremer, Elfi Kraka
2016 J jnl
Re-evaluation of the bond length-bond strength rule: The stronger bond is not always the shorter bond.
J. Comput. Chem.
Elfi Kraka, Dani Setiawan, Dieter Cremer
2001 J jnl
The para-didehydropyridine, para-didehydropyridinium, and related biradicals - a contribution to the chemistry of enediyne antitumor drugs.
J. Comput. Chem.
Elfi Kraka, Dieter Cremer
1997 J jnl
Diabatic ordering of vibrational normal modes in reaction valley studies.
J. Comput. Chem.
Zoran Konkoli, Dieter Cremer, Elfi Kraka