Elfi Kraka

According to our database, Elfi Kraka authored at least 16 papers between 1997 and 2025.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of four.

2025

Chemical Bond Overlap Descriptors From Multiconfiguration Wavefunctions.

Carlos Vital dos Santos Júnior, Elfi Kraka, Renaldo T. Moura Jr.

J. Comput. Chem., 2025

A Closer Look at the FeS Heme Bonds in <i>Azotobacter vinelandii</i> Bacterioferritin: QM/MM and Local Mode Analysis.

Marek Freindorf, Elfi Kraka

J. Comput. Chem., 2025

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., May, 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, Elfi Kraka, Renaldo T. Moura Jr.

J. Comput. Chem., May, 2024

Iron-histidine bonding in bishistidyl hemoproteins-A local vibrational mode study.

Marek Freindorf, Juliana J. Antonio, Elfi Kraka

J. Comput. Chem., April, 2024

SmartCADD: AI-QM Empowered Drug Discovery Platform with Explainability.

Ayesh Madushanka, Eli J. Laird, Corey Clark, Elfi Kraka

J. Chem. Inf. Model., 2024

2023

XInsight: Revealing Model Insights for GNNs with Flow-Based Explanations.

Eli J. Laird, Ayesh Madushanka, Elfi Kraka, Corey Clark

Proceedings of the Explainable Artificial Intelligence, 2023

2022

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

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

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

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

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

2018

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

2016

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

2001

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

1997

Diabatic ordering of vibrational normal modes in reaction valley studies.

Zoran Konkoli, Dieter Cremer, Elfi Kraka

J. Comput. Chem., 1997