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2020 – today
- 2024
[j13]Marek Freindorf
, Juliana J. Antonio, Elfi Kraka:
Iron-histidine bonding in bishistidyl hemoproteins-A local vibrational mode study. J. Comput. Chem. 45(9): 574-588 (2024)- [j12]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): 1033-1045 (2024) - [j11]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): 1130-1142 (2024) - [j10]Ayesh Madushanka, Eli J. Laird, Corey Clark, Elfi Kraka:
SmartCADD: AI-QM Empowered Drug Discovery Platform with Explainability. J. Chem. Inf. Model. 64(17): 6799-6813 (2024) - 2023
- [c1]Eli J. Laird, Ayesh Madushanka, Elfi Kraka, Corey Clark:
XInsight: Revealing Model Insights for GNNs with Flow-Based Explanations. xAI (2) 2023: 303-320 - [i1]Eli J. Laird, Ayesh Madushanka, Elfi Kraka, Corey Clark:
XInsight: Revealing Model Insights for GNNs with Flow-based Explanations. CoRR abs/2306.04791 (2023) - 2022
- [j9]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): 1725-1746 (2022) - 2021
- [j8]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): 516-521 (2021) - [j7]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): 2159-2174 (2021) - 2020
- [j6]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): 2358 (2020) - [j5]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): 1545 (2020)
2010 – 2019
- 2018
- [j4]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): 293-306 (2018) - 2016
- [j3]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): 130-142 (2016)
2000 – 2009
- 2001
- [j2]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): 216-229 (2001)
1990 – 1999
- 1997
- [j1]Zoran Konkoli, Dieter Cremer, Elfi Kraka:
Diabatic ordering of vibrational normal modes in reaction valley studies. J. Comput. Chem. 18(10): 1282-1294 (1997)
Coauthor Index
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