Norihisa Fukaya, Tomoteru Mizusaki, Kouhei Hatakeyama, Yuto Seo, Yuuya Inaba, Kazuhiro Matsumoto, Vladimir Ya. Lee, Yukio Takagi, Junpei Kuwabara, Takaki Kanbara, Yoong-Kee Choe and Jun-Chul Choi

Organometallics, 2019, 38, 375
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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 and Elfi Kraka

Sensors, 2020, 20, 2358
DOI: 10.3390/s20082358

Access to a Chiral Phosphine–NHC Palladium(II) Complex via the Asymmetric Hydrophosphination of Achiral Vinyl Azoles

Jeffery Wee Kiong Seah, Yongxin Li, Sumod A. Pullarkat and Pak-Hing Leung

Organometallics, 2021, 40, 2118
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On the Edge of the Known: Extremely Electron‐Rich (Di)Carboranyl Phosphines

Jan Schulz, Reike Clauss, Aleksandr Kazimir, Sieglinde Holzknecht and Evamarie Hey‐Hawkins

Angew Chem Int Ed, 2023, 62
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Recovering Intrinsic Fragmental Vibrations Using the Generalized Subsystem Vibrational Analysis

Yunwen Tao, Chuan Tian, Niraj Verma, Wenli Zou, Chao Wang, Dieter Cremer and Elfi Kraka

J. Chem. Theory Comput., 2018, 14, 2558
DOI: 10.1021/acs.jctc.7b01171

Trans‐philicity (trans‐influence/trans‐effect) ladders for square planar platinum(II) complexes constructed by 35Cl NMR probe

Athanassios C. Tsipis

J Comput Chem, 2019, 40, 2550
DOI: 10.1002/jcc.26031

Pushing 3c–4e Bonds to the Limit: A Coupled Cluster Study of Stepwise Fluorination of First-Row Atoms

Vytor P. Oliveira, Elfi Kraka and Francisco B. C. Machado

Inorg. Chem., 2019, 58, 14777
DOI: 10.1021/acs.inorgchem.9b02458

Nickel‐katalysierte intramolekulare 1,2‐Aryl‐Wanderung von mesoionischen Carbenen (iMICs)

Arne Merschel, Timo Glodde, Beate Neumann, Hans‐Georg Stammler and Rajendra S. Ghadwal

Angewandte Chemie, 2021, 133, 3006
DOI: 10.1002/ange.202014328

Decoding chemical information from vibrational spectroscopy data: Local vibrational mode theory

Elfi Kraka, Wenli Zou and Yunwen Tao

WIREs Comput Mol Sci, 2020, 10
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Potential energy surfaces and dynamic properties via ab initio composite and density functional approaches

Prajay Patel, Joseph Chung, Max Aksel Bowman, Inga Ulusoy and Angela K. Wilson

J Comput Chem, 2024, 45, 1352
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Quantifiable Regulation of Chemical Kinetics Barriers for Creation of Single-Atom Metal Sites on Photocatalytic Atomic Layers

Shuping Zhang, Danli Liang, Bing Bai, Xiuming Zhang, Yuemei Li, Jia Liu, Xiuhui Zhang and Jiatao Zhang

J. Phys. Chem. Lett., 2023, 14, 4357
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The Local Vibrational Mode Theory and Its Place in the Vibrational Spectroscopy Arena

Elfi Kraka, Mateus Quintano, Hunter W. La Force, Juliana J. Antonio and Marek Freindorf

J. Phys. Chem. A, 2022, 126, 8781
DOI: 10.1021/acs.jpca.2c05962

Correlating the vibrational spectra of structurally related molecules: A spectroscopic measure of similarity

Yunwen Tao, Wenli Zou, Dieter Cremer and Elfi Kraka

J Comput Chem, 2018, 39, 293
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In Situ Assessment of Intrinsic Strength of X-I⋯OA-Type Halogen Bonds in Molecular Crystals with Periodic Local Vibrational Mode Theory

Yunwen Tao, Yue Qiu, Wenli Zou, Sadisha Nanayakkara, Seth Yannacone and Elfi Kraka

Molecules, 2020, 25, 1589
DOI: 10.3390/molecules25071589

The Many Facets of Chalcogen Bonding: Described by Vibrational Spectroscopy

Vytor Oliveira, Dieter Cremer and Elfi Kraka

J. Phys. Chem. A, 2017, 121, 6845
DOI: 10.1021/acs.jpca.7b06479

Multiconfigurational Electronic Structure of Nickel Cross-Coupling Catalysts Revealed by X-ray Absorption Spectroscopy

Kacie J. Nelson, Nathanael P. Kazmierczak, David A. Cagan, Alec H. Follmer, Thais R. Scott, Sumana L. Raj, Douglas Garratt, Natalia Powers-Riggs, Kelly J. Gaffney, Ryan G. Hadt and Amy A. Cordones

J. Phys. Chem. Lett., 2025, 16, 87
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Axial Ligand Effects on the Mechanism of Ru-CO Bond Photodissociation and Photophysical Properties of Ru(II)-Salen PhotoCORMs/Theranostics: A Density Functional Theory Study

Niq Catevas and Athanassios Tsipis

Molecules, 2025, 30, 1147
DOI: 10.3390/molecules30051147

Characterizing Chemical Similarity with Vibrational Spectroscopy: New Insights into the Substituent Effects in Monosubstituted Benzenes

Yunwen Tao, Wenli Zou, Dieter Cremer and Elfi Kraka

J. Phys. Chem. A, 2017, 121, 8086
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Dieter Cremer's contribution to the field of theoretical chemistry

Elfi Kraka and Dieter Cremer

Int J of Quantum Chemistry, 2019, 119
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Nickel‐Catalyzed Intramolecular 1,2‐Aryl Migration of Mesoionic Carbenes (iMICs)

Arne Merschel, Timo Glodde, Beate Neumann, Hans‐Georg Stammler and Rajendra S. Ghadwal

Angew Chem Int Ed, 2021, 60, 2969
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Quantum Mechanical Assessment of Protein–Ligand Hydrogen Bond Strength Patterns: Insights from Semiempirical Tight-Binding and Local Vibrational Mode Theory

Ayesh Madushanka, Renaldo T. Moura, Niraj Verma and Elfi Kraka

IJMS, 2023, 24, 6311
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Measurement of Diphosphine σ-Donor and π-Acceptor Properties in d0 Titanium Complexes Using Ligand K-Edge XAS and TDDFT

Kyounghoon Lee, Haochuan Wei, Anastasia V. Blake, Courtney M. Donahue, Jason M. Keith and Scott R. Daly

Inorg. Chem., 2018, 57, 10277
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NHCs in Main Group Chemistry

Vitaly Nesterov, Dominik Reiter, Prasenjit Bag, Philipp Frisch, Richard Holzner, Amelie Porzelt and Shigeyoshi Inoue

Chem. Rev., 2018, 118, 9678
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In Situ Measure of Intrinsic Bond Strength in Crystalline Structures: Local Vibrational Mode Theory for Periodic Systems

Yunwen Tao, Wenli Zou, Daniel Sethio, Niraj Verma, Yue Qiu, Chuan Tian, Dieter Cremer and Elfi Kraka

J. Chem. Theory Comput., 2019, 15, 1761
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CO bonding in hexa‐ and pentacoordinate carboxy‐neuroglobin: A quantum mechanics/molecular mechanics and local vibrational mode study

Marek Freindorf, Alexis Antoinette Ann Delgado and Elfi Kraka

J Comput Chem, 2022, 43, 1725
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Exploring Jahn-Teller distortions: a local vibrational mode perspective

Mateus Quintano, Renaldo T. Moura and Elfi Kraka

J Mol Model, 2024, 30
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Correlation between molecular acidity (pKa) and vibrational spectroscopy

Niraj Verma, Yunwen Tao, Bruna Luana Marcial and Elfi Kraka

J Mol Model, 2019, 25
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Filling a Niche in “Ligand Space” with Bulky, Electron‐Poor Phosphorus(III) Alkoxides

Sharifa Hussein, Denis Priester, Paul Beet, Jonathon Cottom, Sam J. Hart, Tim James, Robert J. Thatcher, Adrian C. Whitwood and John M. Slattery

Chemistry A European J, 2019, 25, 2262
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Metal–Halogen Bonding Seen through the Eyes of Vibrational Spectroscopy

Vytor P. Oliveira, Bruna L. Marcial, Francisco B. C. Machado and Elfi Kraka

Materials, 2019, 13, 55
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Anomeric and Perlin Effect Ladders for 2-Substituted 2-Fluorotetrahydro-2H-pyrans Using Sensitive Structural, Energetic, and NMR Probes

Athanassios C. Tsipis and Constantinos A. Tsipis

J. Phys. Chem. A, 2021, 125, 7457
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Cationic Phosphino Beryllium Scorpionates and their Reactivity as Lewis Acid–Base Pairs

Chantsalmaa Berthold, Deniz F. Bekiş, Jan Moritz, Gilles Stebens, Burkhard Butschke and Magnus R. Buchner

ChemistryEurope, 2025
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PyVibMS: a PyMOL plugin for visualizing vibrations in molecules and solids

Yunwen Tao, Wenli Zou, Sadisha Nanayakkara and Elfi Kraka

J Mol Model, 2020, 26
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Chemical bonding in Uranium‐based materials: A local vibrational mode case study of Cs 2UO 2Cl 4 and UCl 4 crystals

Filippo Bodo, Alessandro Erba, Elfi Kraka and Renaldo T. Moura

J Comput Chem, 2024, 45, 1130
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Local vibrational force constants – From the assessment of empirical force constants to the description of bonding in large systems

Wenli Zou, Yunwen Tao, Marek Freindorf, Dieter Cremer and Elfi Kraka

Chemical Physics Letters, 2020, 748, 137337
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Inter-anion chalcogen bonds: Are they anti-electrostatic in nature?

Dan Fan, Li Chen, Changwei Wang, Shiwei Yin and Yirong Mo

The Journal of Chemical Physics, 2021, 155
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Critical assessment of the FeC and CO bond strength in carboxymyoglobin: a QM/MM local vibrational mode study

Marek Freindorf and Elfi Kraka

J Mol Model, 2020, 26
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Quantum‐chemical investigation of the phosphine ligand effects on the structure and electronic properties of a rhenabenzyne complex

Parisa Parsa, Reza Ghiasi and Azam Marjani

J Chinese Chemical Soc, 2021, 68, 776
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URVA and Local Mode Analysis of an Iridium Pincer Complex Efficiently Catalyzing the Hydrogenation of Carbon Dioxide

Marek Freindorf and Elfi Kraka

Inorganics, 2022, 10, 234
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Lewis Acid Effects on Calculated Ligand Electronic Parameters

James P. Shanahan and Nathaniel K. Szymczak

Organometallics, 2020, 39, 4297
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Charge Distribution in Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes: A Combined X-ray, XAS, XES, DFT, Mössbauer, and Catalysis Approach

Mathis Benedikter, Janis Musso, Manoj K. Kesharwani, K. Leonard Sterz, Iris Elser, Felix Ziegler, Felix Fischer, Bernd Plietker, Wolfgang Frey, Johannes Kästner, Mario Winkler, Joris van Slageren, Michal Nowakowski, Matthias Bauer and Michael R. Buchmeiser

ACS Catal., 2020, 10, 14810
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Interplay of Ring Puckering and Hydrogen Bonding in Deoxyribonucleosides

Siying Lyu, Nassim Beiranvand, Marek Freindorf and Elfi Kraka

J. Phys. Chem. A, 2019, 123, 7087
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New insights into Fe–H$$_{2}$$ and Fe–H$$^{-}$$ bonding of a [NiFe] hydrogenase mimic: a local vibrational mode study

Małgorzata Z. Makoś, Marek Freindorf, Daniel Sethio and Elfi Kraka

Theor Chem Acc, 2019, 138
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Human Endocrine-Disrupting Effects of Phthalate Esters through Adverse Outcome Pathways: A Comprehensive Mechanism Analysis

Yunxiang Li, Hao Yang, Wei He and Yu Li

IJMS, 2023, 24, 13548
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Determination of Stereoelectronic Properties of NHC Ligands via Ion Pairing and Fluorescence Spectroscopy

Stepan Popov and Herbert Plenio