URVA and Local Mode Analysis of an Iridium Pincer Complex Efficiently Catalyzing the Hydrogenation of Carbon Dioxide by Marek Freindorf, Elfi Kraka

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Mechanistic Details of the Sharpless Epoxidation of Allylic Alcohols—A Combined URVA and Local Mode Study by Marek Freindorf, Elfi Kraka

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BF₃–Catalyzed Diels–Alder Reaction between Butadiene and Methyl Acrylate in Aqueous Solution—An URVA and Local Vibrational Mode Study by Marek Freindorf, Elfi Kraka

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Hydrogen Bonding in Natural and Unnatural Base Pairs—A Local Vibrational Mode Study by Nassim Beiranvand, Marek Freindorf, Elfi Kraka

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Uranium: The Nuclear Fuel Cycle and Beyond by Bárbara Maria Teixeira Costa Peluzo, Elfi Kraka

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Equilibrium Geometries, Adiabatic Excitation Energies and Intrinsic C=C/C–H Bond Strengths of Ethylene in Lowest Singlet Excited States Described by TDDFT by Yunwen Tao, Linyao Zhang, Wenli Zou, Elfi Kraka

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Quantum Mechanical Assessment of Protein–Ligand Hydrogen Bond Strength Patterns: Insights from Semiempirical Tight-Binding and Local Vibrational Mode Theory by Ayesh Madushanka, Renaldo T. Moura, Niraj Verma, Elfi Kraka

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Exploring the Mechanism of Catalysis with the Unified Reaction Valley Approach (URVA)—A Review by Elfi Kraka, Wenli Zou, Yunwen Tao, Marek Freindorf

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A Continuum from Halogen Bonds to Covalent Bonds: Where Do <i>λ</i>³ Iodanes Fit? by Seth Yannacone, Vytor Oliveira, Niraj Verma, Elfi Kraka

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Papaya Leaf Extracts as Potential Dengue Treatment: An In-Silico Study by Ayesh Madushanka, Niraj Verma, Marek Freindorf, Elfi Kraka

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Assessing the Intrinsic Strengths of Ion–Solvent and Solvent–Solvent Interactions for Hydrated Mg²⁺ Clusters by Alexis Antoinette Ann Delgado, Daniel Sethio, Elfi Kraka

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Dihydrogen Bonding—Seen through the Eyes of Vibrational Spectroscopy by Marek Freindorf, Margaret McCutcheon, Nassim Beiranvand, Elfi Kraka

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Local Vibrational Mode Analysis of <i>π</i>–Hole Interactions between Aryl Donors and Small Molecule Acceptors by Seth Yannacone, Marek Freindorf, Yunwen Tao, Wenli Zou, Elfi Kraka

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Halogen Bonding Involving I₂ and d⁸ Transition-Metal Pincer Complexes by Marek Freindorf, Seth Yannacone, Vytor Oliveira, Niraj Verma, Elfi Kraka

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Predicting Potential SARS-COV-2 Drugs—In Depth Drug Database Screening Using Deep Neural Network Framework SSnet, Classical Virtual Screening and Docking by Nischal Karki, Niraj Verma, Francesco Trozzi, Peng Tao, Elfi Kraka, Brian Zoltowski

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

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Exceptionally Long Covalent CC Bonds—A Local Vibrational Mode Study by Alexis Antoinette Ann Delgado, Alan Humason, Robert Kalescky, Marek Freindorf, Elfi Kraka

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A Critical Evaluation of Vibrational Stark Effect (VSE) Probes with the Local Vibrational Mode Theory by Niraj Verma, Yunwen Tao, Wenli Zou, Xia Chen, Xin Chen, Marek Freindorf, Elfi Kraka

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SSnet: A Deep Learning Approach for Protein-Ligand Interaction Prediction by Niraj Verma, Xingming Qu, Francesco Trozzi, Mohamed Elsaied, Nischal Karki, Yunwen Tao, Brian Zoltowski, Eric C. Larson, Elfi Kraka

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Featuring a new computational protocol for the estimation of intensity and overall quantum yield in lanthanide chelates with applications to Eu(III) mercapto-triazole Schiff base l... by Renaldo T. Moura, Jr., Mateus Quintano, Carlos V. Santos-Jr, Vinícius A.C.A. Albuquerque, Eduardo C. Aguiar, Elfi Kraka, Albano N. Carneiro Neto

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