Elfi Kraka

Publication Activity (10 Years)

Years Active: 1997-2024
Publications (10 Years): 12

Top Topics

Perturbation Theory

Correlation Analysis

Top Venues

J. Comput. Chem.

Publications

Michael Filatov, Vladimir A. Mironov, Elfi Kraka
Unraveling the effect of aromaticity for the dynamics of excited states of single benzene fluorophores. J. Comput. Chem. 45 (13) (2024)
Filippo Bodo, Alessandro Erba, Elfi Kraka, Renaldo T. Moura Jr.
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. 45 (14) (2024)
Marek Freindorf, Juliana J. Antonio, Elfi Kraka
Iron-histidine bonding in bishistidyl hemoproteins-A local vibrational mode study. J. Comput. Chem. 45 (9) (2024)
Eli Laird, Ayesh Madushanka, Elfi Kraka, Corey Clark
XInsight: Revealing Model Insights for GNNs with Flow-Based Explanations. xAI (2) (2023)
Eli Laird, Ayesh Madushanka, Elfi Kraka, Corey Clark
XInsight: Revealing Model Insights for GNNs with Flow-based Explanations. CoRR (2023)
Marek Freindorf, Alexis Antoinette Ann Delgado, Elfi Kraka
CO bonding in hexa- and pentacoordinate carboxy-neuroglobin: A quantum mechanics/molecular mechanics and local vibrational mode study. J. Comput. Chem. 43 (25) (2022)
Raghuram Srinivas, Niraj Verma, Elfi Kraka, Eric C. Larson
Deep Learning-Based Ligand Design Using Shared Latent Implicit Fingerprints from Collaborative Filtering. J. Chem. Inf. Model. 61 (5) (2021)
Sadisha Nanayakkara, Yunwen Tao, Elfi Kraka
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. 42 (7) (2021)
Niraj Verma, Yunwen Tao, Wenli Zou, Xia Chen, Xin Chen, Marek Freindorf, Elfi Kraka
A Critical Evaluation of Vibrational Stark Effect (VSE) Probes with the Local Vibrational Mode Theory. Sensors 20 (8) (2020)
Yunwen Tao, Linyao Zhang, Wenli Zou, Elfi Kraka
Equilibrium Geometries, Adiabatic Excitation Energies and Intrinsic C=C/C-H Bond Strengths of Ethylene in Lowest Singlet Excited States Described by TDDFT. Symmetry 12 (9) (2020)
Yunwen Tao, Wenli Zou, Dieter Cremer, Elfi Kraka
Correlating the vibrational spectra of structurally related molecules: A spectroscopic measure of similarity. J. Comput. Chem. 39 (6) (2018)
Elfi Kraka, Dani Setiawan, Dieter Cremer
Re-evaluation of the bond length-bond strength rule: The stronger bond is not always the shorter bond. J. Comput. Chem. 37 (1) (2016)
Elfi Kraka, Dieter Cremer
The para-didehydropyridine, para-didehydropyridinium, and related biradicals - a contribution to the chemistry of enediyne antitumor drugs. J. Comput. Chem. 22 (2) (2001)
Zoran Konkoli, Dieter Cremer, Elfi Kraka
Diabatic ordering of vibrational normal modes in reaction valley studies. J. Comput. Chem. 18 (10) (1997)