default search action
Google
Google Scholar
Semantic Scholar
Internet Archive Scholar
CiteSeerX
ORCIDElfi Kraka
Person information
Refine list
refinements active!
zoomed in on ?? of ?? records
view refined list in
export refined list as
Journal Articles
- 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) - 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) - 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) - 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) - 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)
Conference and Workshop Papers
- 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
Informal and Other Publications
- 2023
- [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)
Coauthor Index
manage site settings
To protect your privacy, all features that rely on external API calls from your browser are turned off by default. You need to opt-in for them to become active. All settings here will be stored as cookies with your web browser. For more information see our F.A.Q.
Unpaywalled article links
Add open access links from 
to the list of external document links (if available).
Privacy notice: By enabling the option above, your browser will contact the API of unpaywall.org to load hyperlinks to open access articles. Although we do not have any reason to believe that your call will be tracked, we do not have any control over how the remote server uses your data. So please proceed with care and consider checking the Unpaywall privacy policy.
Archived links via Wayback Machine
For web page which are no longer available, try to retrieve content from the 
of the Internet Archive (if available).
Privacy notice: By enabling the option above, your browser will contact the API of archive.org to check for archived content of web pages that are no longer available. Although we do not have any reason to believe that your call will be tracked, we do not have any control over how the remote server uses your data. So please proceed with care and consider checking the Internet Archive privacy policy.
Reference lists
Add a list of references from 
, 
, and 
to record detail pages.
load references from crossref.org and opencitations.net
Privacy notice: By enabling the option above, your browser will contact the APIs of crossref.org, opencitations.net, and semanticscholar.org to load article reference information. Although we do not have any reason to believe that your call will be tracked, we do not have any control over how the remote server uses your data. So please proceed with care and consider checking the Crossref privacy policy and the OpenCitations privacy policy, as well as the AI2 Privacy Policy covering Semantic Scholar.
Citation data
Add a list of citing articles from and to record detail pages.
load citations from opencitations.net
Privacy notice: By enabling the option above, your browser will contact the API of opencitations.net and semanticscholar.org to load citation information. Although we do not have any reason to believe that your call will be tracked, we do not have any control over how the remote server uses your data. So please proceed with care and consider checking the OpenCitations privacy policy as well as the AI2 Privacy Policy covering Semantic Scholar.
OpenAlex data
Load additional information about publications from 
.
Privacy notice: By enabling the option above, your browser will contact the API of openalex.org to load additional information. Although we do not have any reason to believe that your call will be tracked, we do not have any control over how the remote server uses your data. So please proceed with care and consider checking the information given by OpenAlex.
last updated on 2024-11-07 21:32 CET by the dblp team
all metadata released as open data under CC0 1.0 license
see also: Terms of Use | Privacy Policy | Imprint
dblp was originally created in 1993 at:
since 2018, dblp has been operated and maintained by:
the dblp computer science bibliography is funded and supported by:
