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E

Elfi Kraka

Southern Methodist University

66H-index
358Paper Count
1.6WCitation Count
Published Papers 117
Publication Date
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Assessing Fluoroacetate Defluorination Potential across Diverse Enzymes Using Quantum Chemistry
errThe Journal of Physical Chemistry B
IF2.9
err2026-07-08
err0
errOAAI
errAyesh Madushanka; Chamindu Jayathilake; Nipuni Premathilaka; Eustace Fernando; Elfi Kraka
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Exploring the Copper(I)-Catalyzed Azide–Alkyne Cycloaddition: A Unified Reaction Valley Approach and Local Vibrational Mode Study
errThe Journal of Physical Chemistry A
IF2.8
err2026-06-16
err0
errOAAI
errLily McKenna; Thomas More Sexton; Marek Freindorf; Elfi Kraka
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errSave
Generalized Turnstile Rotation: Formulation, Visualization, Workflow Implementation, and Application for Modeling Polytopal Rearrangements
errJournal of Computational Chemistry
IF4.8
err2026-06-06
err0
PREAI
errYunwen Tao; Xianlong Wang; Wenli Zou; Elfi Kraka
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Local Vibrational Mode Analysis of Phonon Dispersion Relations in Crystals
errJournal of Chemical Theory and Computation
IF5.5
err2026-02-25
err0
errOAAI
errMateusz Mojsak; Filippo Bodo; Alessandro Erba; Adam A. L. Michalchuk; Elfi Kraka
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Assessing the Stability of Metal–Organic Frameworks with Local Vibrational Mode Theory
errThe Journal of Physical Chemistry C
IF3.2
err2026-02-03
err0
errOAAI
errSophia Trejo; Juliana J. Antonio; Elfi Kraka; Haoyuan Chen
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Strength of FeS Bonds and Hydrogen Bonds in Small Molecule Inhibitors of Bacterioferritin: QM/MM and Local Mode Analysis
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2025-12-05
err0
errOAAI
errFreindorf, Marek; Kraka, Elfi
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Unfolding the Photophysical Behavior of Luminescent Polymeric Films Containing β-Diketonate Tetrakis EuIII Complexes via Multilayer Quantum Mechanics
errACS Omega
IF4.3
err2025-07-12
err0
errOAAI
errLeonardo F. Saraiva; Ariane C. F. Beltrame; Airton G. Bispo-Jr; Felipe S. M. Canisares; Albano N. Carneiro Neto; Renaldo T. Moura Jr; E. Kraka; Sergio A. M. Lima; Ana M. Pires
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Examining Interstellar Ion-Neutral Reactions Using the Unified Reaction Valley Approach: The Case of the CCl+ + CH3CN Reaction
errACS Earth and Space Chemistry
IF2.9
err2025-07-01
err0
PREAI
errKevin Fleming; Elfi Kraka
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errSave
Role of Vibronic Coupling for the Dynamics of Intersystem Crossing in Eu3+ Complexes: an Avenue for Brighter Compounds
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2025-03-01
err0
errOAAI
errSaraiva, Leonardo F.; Carneiro Neto, Albano N.; Bispo-Jr, Airton G.; Quintano, Mateus M.; Kraka, Elfi; Carlos, Luis D.; Lima, Sergio A. M.; Pires, Ana M.; Moura Jr, Renaldo T.
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A Closer Look at the FeS Heme Bonds in Azotobacter vinelandii Bacterioferritin: QM/MM and Local Mode Analysis
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2025-01-03
err0
errOAAI
errFreindorf, Marek; Kraka, Elfi
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errSave
Metal-ligand and hydrogen bonding in the active site of Fe(iii)-, Mn(iii)- and Co(iii)-myoglobins
errDALTON TRANSACTIONS
IF3.3
err2025-01-01
err0
PREAI
errFreindorf, Marek; Kraka, Elfi
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errSave
Conformation and Bonding of Lanthanide(III) Trihalides LnX3 (Ln = La-Lu; X = F, Cl, Br): A Relativistic Local Vibrational Mode Study (vol 63, pg 22445, 2024)
errINORGANIC CHEMISTRY
IF4.7
err2024-12-11
err0
PREAI
errPeluzo, Barbara M. T. C.; Moura Jr, Renaldo T.; Kraka, Elfi
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Chemical Bond Overlap Descriptors From Multiconfiguration Wavefunctions
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2024-11-28
err1
errOAAI
errSantos-Jr, Carlos V.; Kraka, Elfi; Moura Jr, Renaldo T.
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Conformation and Bonding of Lanthanide(III) Trihalides LnX3 (Ln = La-Lu; X = F, Cl, Br): A Relativistic Local Vibrational Mode Study
errINORGANIC CHEMISTRY
IF4.7
err2024-11-12
err0
PREAI
errPeluzo, Barbara M. T. C.; Moura Jr, Renaldo T.; Kraka, Elfi
errShare
errSave
SmartCADD: AI-QM Empowered Drug Discovery Platform with Explainability
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2024-08-23
err0
PREAI
errMadushanka, Ayesh; Laird, Eli; Clark, Corey; Kraka, Elfi
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Impact of solvation on the photoisomerisation dynamics of a photon-only rotary molecular motor
errCOMMUNICATIONS PHYSICS
IF5.8
err2024-07-05
err5
errOAAI
errFilatov(Gulak), Michael; Paolino, Marco; Kaliakin, Danil; Olivucci, Massimo; Kraka, Elfi; Min, Seung Kyu
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Exploring the frontiers of condensed-phase chemistry with a general reactive machine learning potential
errNATURE CHEMISTRY
IF20.2
err2024-03-07
err22
errOAAI
errZhang, Shuhao; Makos, Malgorzata Z.; Jadrich, Ryan B.; Kraka, Elfi; Barros, Kipton; Nebgen, Benjamin T.; Tretiak, Sergei; Isayev, Olexandr; Lubbers, Nicholas; Messerly, Richard A.; Smith, Justin S.
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Chemical bonding in Uranium-based materials: A local vibrational mode case study of Cs2UO2Cl4 and UCl4 crystals
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2024-01-26
err6
errOAAI
errBodo, Filippo; Erba, Alessandro; Kraka, Elfi; Moura, Renaldo T., Jr.
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Unraveling the effect of aromaticity for the dynamics of excited states of single benzene fluorophores
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2024-01-12
err2
errOAAI
errFilatov (Gulak), Michael; Mironov, Vladimir; Kraka, Elfi
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errSave
Mechanistic Insights into S-Depalmitolyse Activity of Cln5 Protein Linked to Neurodegeneration and Batten Disease: A QM/MM Study
errJOURNAL OF THE AMERICAN CHEMICAL SOCIETY
IF15.6
err2023-12-06
err4
PREAI
errDangat, Yuvraj; Freindorf, Marek; Kraka, Elfi
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Research Directions

No research directions
Co-authors
Cooperation Journals
H
Henry F. Schaefer
H-index: 128 · Papers: 2.2K
K
Kwang S. Kim
H-index: 122 · Papers: 1.1K
G
Gernot Frenking
H-index: 116 · Papers: 1.4K
L
Luís D. Carlos
H-index: 89 · Papers: 991
S
Sergei Tretiak
H-index: 88 · Papers: 737
View more