Elfi Kraka

Publication Activity (10 Years)

Years Active: 2016-2024
Publications (10 Years): 56

Top Topics

Molecular Dynamics Simulations

Top Venues

The journal of physical chemistry. A

Journal of computational chemistry

Inorganic chemistry

Journal of chemical theory and computation

This page only lists publications with an associated author ORCID identifier.

Publications

Juliana J Antonio, Elfi Kraka
Metal-ring interactions in group 2 ansa -metallocenes: assessed with the local vibrational mode theory. Physical chemistry chemical physics : PCCP (2024)
Hunter La Force, Marek Freindorf, Elfi Kraka
Ligand Characterization and DNA Intercalation of Ru(II) Polypyridyl Complexes: A Local Vibrational Mode Study. The journal of physical chemistry. A (2024)
Michael Filatov Gulak, Vladimir Mironov, Elfi Kraka
Unraveling the effect of aromaticity for the dynamics of excited states of single benzene fluorophores. Journal of computational chemistry (2024)
Michael Filatov Gulak, Vladimir Mironov, Elfi Kraka
Unraveling the effect of aromaticity for the dynamics of excited states of single benzene fluorophores. Journal of computational chemistry 45 (13) (2024)
Filippo Bodo, Alessandro Erba, Elfi Kraka, Renaldo T Moura
Chemical bonding in Uranium-based materials: A local vibrational mode case study of Cs 2 $$ {}_2 $$ UO 2 $$ {}_2 $$ Cl 4 $$ {}_4 $$ and UCl 4 $$ {}_4 $$ crystals. Journal of computational chemistry (2024)
Juliana J Antonio, Elfi Kraka
Metal-ring interactions in group 2 ansa -metallocenes: assessed with the local vibrational mode theory. Physical chemistry chemical physics : PCCP 26 (21) (2024)
Alberto Boccuni, Bárbara Maria Teixeira Costa Peluzo, Filippo Bodo, Giacomo Ambrogio, Jefferson Maul, Davide Mitoli, Giovanni Vignale, Stefano Pittalis, Elfi Kraka, Jacques K Desmarais, Alessandro Erba
Unveiling the Role of Spin Currents on the Giant Rashba Splitting in Single-Layer WSe 2 . The journal of physical chemistry letters (2024)
Filippo Bodo, Alessandro Erba, Elfi Kraka, Renaldo T Moura
Chemical bonding in Uranium-based materials: A local vibrational mode case study of Cs 2 UO 2 Cl 4 and UCl 4 crystals. Journal of computational chemistry 45 (14) (2024)
Hunter La Force, Marek Freindorf, Elfi Kraka
Ligand Characterization and DNA Intercalation of Ru(II) Polypyridyl Complexes: A Local Vibrational Mode Study. The journal of physical chemistry. A 128 (29) (2024)
Ayesh Madushanka, Eli Laird, Corey Clark, Elfi Kraka
SmartCADD: AI-QM Empowered Drug Discovery Platform with Explainability. Journal of chemical information and modeling (2024)
Hunter La Force, Marek Freindorf, Elfi Kraka
Ligand Characterization and DNA Intercalation of Ru(II) Polypyridyl Complexes: A Local Vibrational Mode Study. The journal of physical chemistry. A 128 (29) (2024)
Alberto Boccuni, Bárbara Maria Teixeira Costa Peluzo, Filippo Bodo, Giacomo Ambrogio, Jefferson Maul, Davide Mitoli, Giovanni Vignale, Stefano Pittalis, Elfi Kraka, Jacques K Desmarais, Alessandro Erba
Unveiling the Role of Spin Currents on the Giant Rashba Splitting in Single-Layer WSe 2 . The journal of physical chemistry letters 15 (29) (2024)
Alberto Boccuni, Bárbara Maria Teixeira Costa Peluzo, Filippo Bodo, Giacomo Ambrogio, Jefferson Maul, Davide Mitoli, Giovanni Vignale, Stefano Pittalis, Elfi Kraka, Jacques K Desmarais, Alessandro Erba
Unveiling the Role of Spin Currents on the Giant Rashba Splitting in Single-Layer WSe 2 . The journal of physical chemistry letters 15 (29) (2024)
Marek Freindorf, Juliana J Antonio, Elfi Kraka
Hydrogen Sulfide Ligation in Hemoglobin I of Lucina pectinata ─A QM/MM and Local Mode Study. The journal of physical chemistry. A (2023)
Juliana J Antonio, Elfi Kraka
Noncovalent π Interactions in Mutated Aquomet-Myoglobin Proteins: A QM/MM and Local Vibrational Mode Study. Biochemistry (2023)
Elfi Kraka, Juliana J Antonio, Marek Freindorf
Reaction mechanism - explored with the unified reaction valley approach. Chemical communications (Cambridge, England) (2023)
Yuvraj Dangat, Marek Freindorf, Elfi Kraka
Mechanistic Insights into S -Depalmitolyse Activity of Cln5 Protein Linked to Neurodegeneration and Batten Disease: A QM/MM Study. Journal of the American Chemical Society (2023)
Bárbara M T C Peluzo, Małgorzata Z Makoś, Renaldo T Moura, Marek Freindorf, Elfi Kraka
Linear versus Bent Uranium(II) Metallocenes─A Local Vibrational Mode Study. Inorganic chemistry (2023)
Elfi Kraka, Mateus Quintano, Hunter W La Force, Juliana J Antonio, Marek Freindorf
The Local Vibrational Mode Theory and Its Place in the Vibrational Spectroscopy Arena. The journal of physical chemistry. A 126 (47) (2022)
Renaldo T Moura, Mateus Quintano, Juliana J Antonio, Marek Freindorf, Elfi Kraka
Automatic Generation of Local Vibrational Mode Parameters: From Small to Large Molecules and QM/MM Systems. The journal of physical chemistry. A (2022)
Bárbara Maria Teixeira Costa Peluzo, Elfi Kraka
Uranium: The Nuclear Fuel Cycle and Beyond. International journal of molecular sciences 23 (9) (2022)
Margaret McCutcheon, Marek Freindorf, Elfi Kraka
Bonding in nitrile photo-dissociating ruthenium drug candidates-A local vibrational mode study. The Journal of chemical physics 157 (1) (2022)
Yunwen Tao, Wenli Zou, Sadisha Nanayakkara, Elfi Kraka
LModeA-nano: A PyMOL Plugin for Calculating Bond Strength in Solids, Surfaces, and Molecules via Local Vibrational Mode Analysis. Journal of chemical theory and computation 18 (3) (2022)
Ayesh Madushanka, Niraj Verma, Marek Freindorf, Elfi Kraka
Papaya Leaf Extracts as Potential Dengue Treatment: An In-Silico Study. International journal of molecular sciences 23 (20) (2022)
Arsh S Hazrah, Sadisha Nanayakkara, Nathan A Seifert, Elfi Kraka, Wolfgang Jäger
Structural study of 1- and 2-naphthol: new insights into the non-covalent H-H interaction in cis -1-naphthol. Physical chemistry chemical physics : PCCP 24 (6) (2022)
Yunwen Tao, Wenli Zou, Geng-Geng Luo, Elfi Kraka
Describing Polytopal Rearrangement Processes of Octacoordinate Structures. I. Renewed Insights into Fluxionality of the Rhenium Polyhydride Complex ReH5(PPh3)2(Pyridine). Inorganic chemistry 60 (4) (2021)
Marek Freindorf, Nassim Beiranvand, Alexis A A Delgado, Yunwen Tao, Elfi Kraka
On the formation of CN bonds in Titan's atmosphere-a unified reaction valley approach study. Journal of molecular modeling 27 (11) (2021)
Yunwen Tao, Wenli Zou, Sadisha Nanayakkara, Marek Freindorf, Elfi Kraka
A revised formulation of the generalized subsystem vibrational analysis (GSVA). Theoretical chemistry accounts 140 (3) (2021)
Yunwen Tao, Xianlong Wang, Wenli Zou, Geng-Geng Luo, Elfi Kraka
Unusual Intramolecular Motion of ReH 9 2- in K 2 ReH 9 Crystal: Circle Dance and Three-Arm Turnstile Mechanisms Revealed by Computational Studies. Inorganic chemistry 61 (2) (2021)
Nischal Karki, Niraj Verma, Francesco Trozzi, Peng Tao, Elfi Kraka, Brian D Zoltowski
Predicting Potential SARS-COV-2 Drugs-In Depth Drug Database Screening Using Deep Neural Network Framework SSnet, Classical Virtual Screening and Docking. International journal of molecular sciences 22 (4) (2021)
Alexis Antoinette Ann Delgado, Alan Humason, Robert Kalescky, Marek Freindorf, Elfi Kraka
Exceptionally Long Covalent CC Bonds-A Local Vibrational Mode Study. Molecules (Basel, Switzerland) 26 (4) (2021)
Sadisha Nanayakkara, Yunwen Tao, Elfi Kraka
Capturing Individual Hydrogen Bond Strengths in Ices via Periodic Local Vibrational Mode Theory: Beyond the Lattice Energy Picture. Journal of chemical theory and computation 18 (1) (2021)
Niraj Verma, Yunwen Tao, Elfi Kraka
Systematic Detection and Characterization of Hydrogen Bonding in Proteins via Local Vibrational Modes. The journal of physical chemistry. B 125 (10) (2021)
Niraj Verma, Xingming Qu, Francesco Trozzi, Mohamed Elsaied, Nischal Karki, Yunwen Tao, Brian D Zoltowski, Eric C Larson, Elfi Kraka
SSnet: A Deep Learning Approach for Protein-Ligand Interaction Prediction. International journal of molecular sciences 22 (3) (2021)
Małgorzata Z Makoś, Marek Freindorf, Yunwen Tao, Elfi Kraka
Theoretical Insights into [NHC]Au(I) Catalyzed Hydroalkoxylation of Allenes: A Unified Reaction Valley Approach Study. The Journal of organic chemistry 86 (8) (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 (Basel, Switzerland) 20 (8) (2020)
Wenli Zou, Yunwen Tao, Elfi Kraka
Describing Polytopal Rearrangements of Fluxional Molecules with Curvilinear Coordinates Derived from Normal Vibrational Modes: A Conceptual Extension of Cremer-Pople Puckering Coordinates. Journal of chemical theory and computation 16 (5) (2020)
Daniel Sethio, João B L Martins, Latévi Max Lawson Daku, Hans Hagemann, Elfi Kraka
Modified Density Functional Dispersion Correction for Inorganic Layered MFX Compounds (M = Ca, Sr, Ba, Pb and X = Cl, Br, I). The journal of physical chemistry. A 124 (8) (2020)
Marek Freindorf, Elfi Kraka
Critical assessment of the FeC and CO bond strength in carboxymyoglobin: a QM/MM local vibrational mode study. Journal of molecular modeling 26 (10) (2020)
Wenli Zou, Yunwen Tao, Elfi Kraka
Systematic description of molecular deformations with Cremer-Pople puckering and deformation coordinates utilizing analytic derivatives: Applied to cycloheptane, cyclooctane, and cyclo[18]carbon. The Journal of chemical physics 152 (15) (2020)
Sadisha Nanayakkara, Marek Freindorf, Yunwen Tao, Elfi Kraka
Modeling Hydrogen Release from Water with Borane and Alane Catalysts: A Unified Reaction Valley Approach. The journal of physical chemistry. A 124 (43) (2020)
Alexis Antoinette Ann Delgado, Daniel Sethio, Ipek Munar, Viktorya Aviyente, Elfi Kraka
Local vibrational mode analysis of ion-solvent and solvent-solvent interactions for hydrated Ca2+ clusters. The Journal of chemical physics 153 (22) (2020)
Yunwen Tao, Wenli Zou, Sadisha Nanayakkara, Elfi Kraka
PyVibMS: a PyMOL plugin for visualizing vibrations in molecules and solids. Journal of molecular modeling 26 (10) (2020)
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". Journal of computational chemistry 42 (7) (2020)
Daniel Sethio, Latévi Max Lawson Daku, Hans Hagemann, Elfi Kraka
Quantitative Assessment of B-B-B, B-Hb -B, and B-Ht Bonds: From BH3 to B12 H12 2. Chemphyschem : a European journal of chemical physics and physical chemistry 20 (15) (2019)
Vytor P Oliveira, Bruna L Marcial, Francisco B C Machado, Elfi Kraka
Metal-Halogen Bonding Seen through the Eyes of Vibrational Spectroscopy. Materials (Basel, Switzerland) 13 (1) (2019)
Vytor P Oliveira, Elfi Kraka, Francisco B C Machado
Pushing 3c-4e Bonds to the Limit: A Coupled Cluster Study of Stepwise Fluorination of First-Row Atoms. Inorganic chemistry 58 (21) (2019)
Siying Lyu, Nassim Beiranvand, Marek Freindorf, Elfi Kraka
Interplay of Ring Puckering and Hydrogen Bonding in Deoxyribonucleosides. The journal of physical chemistry. A 123 (32) (2019)
Yunwen Tao, Wenli Zou, Daniel Sethio, Niraj Verma, Yue Qiu, Chuan Tian, Dieter Cremer, Elfi Kraka
In Situ Measure of Intrinsic Bond Strength in Crystalline Structures: Local Vibrational Mode Theory for Periodic Systems. Journal of chemical theory and computation 15 (3) (2019)
Yunwen Tao, Chuan Tian, Niraj Verma, Wenli Zou, Chao Wang, Dieter Cremer, Elfi Kraka
Recovering Intrinsic Fragmental Vibrations Using the Generalized Subsystem Vibrational Analysis. Journal of chemical theory and computation 14 (5) (2018)
Daniel Sethio, Vytor P Oliveira, Elfi Kraka
Quantitative Assessment of Tetrel Bonding Utilizing Vibrational Spectroscopy. Molecules (Basel, Switzerland) 23 (11) (2018)
Vytor Oliveira, Dieter Cremer, Elfi Kraka
The Many Facets of Chalcogen Bonding: Described by Vibrational Spectroscopy. The journal of physical chemistry. A 121 (36) (2017)
Yunwen Tao, Wenli Zou, Dieter Cremer, Elfi Kraka
Correlating the vibrational spectra of structurally related molecules: A spectroscopic measure of similarity. Journal of computational chemistry 39 (6) (2017)
Vytor Oliveira, Elfi Kraka
Systematic Coupled Cluster Study of Noncovalent Interactions Involving Halogens, Chalcogens, and Pnicogens. The journal of physical chemistry. A 121 (49) (2017)
Yunwen Tao, Wenli Zou, Dieter Cremer, Elfi Kraka
Characterizing Chemical Similarity with Vibrational Spectroscopy: New Insights into the Substituent Effects in Monosubstituted Benzenes. The journal of physical chemistry. A 121 (42) (2017)
Vytor Oliveira, Elfi Kraka, Dieter Cremer
Quantitative Assessment of Halogen Bonding Utilizing Vibrational Spectroscopy. Inorganic chemistry 56 (1) (2016)