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Generalization of the Tolman electronic parameter: the metal-ligand electronic parameter and the intrinsic strength of the metal-ligand bond

Dalton transactions : an international journal of inorganic chemistry, 2017-07, Vol.46 (26), p.8323-8338

2017

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Bonding in nitrile photo-dissociating ruthenium drug candidates—A local vibrational mode study

The Journal of chemical physics, 2022-07, Vol.157 (1), p.014301-014301

2022

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The Many Facets of Chalcogen Bonding: Described by Vibrational Spectroscopy

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2017-09, Vol.121 (36), p.6845-6862

2017

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The intrinsic strength of the halogen bond: electrostatic and covalent contributions described by coupled cluster theory

Physical chemistry chemical physics : PCCP, 2016-01, Vol.18 (48), p.33031-33046

2016

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Quantitative Assessment of Tetrel Bonding Utilizing Vibrational Spectroscopy

Molecules (Basel, Switzerland), 2018-10, Vol.23 (11), p.2763

2018

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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, 2020-04, Vol.152 (15), p.154107-154107

2020

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Computational Analysis of the Mechanism of Chemical Reactions in Terms of Reaction Phases: Hidden Intermediates and Hidden Transition States

Accounts of chemical research, 2010-05, Vol.43 (5), p.591-601

2010

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Critical assessment of the FeC and CO bond strength in carboxymyoglobin: a QM/MM local vibrational mode study

Journal of molecular modeling, 2020-10, Vol.26 (10), p.281-281, Article 281

2020

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Reaction path Hamiltonian and the unified reaction valley approach

Wiley interdisciplinary reviews. Computational molecular science, 2011-07, Vol.1 (4), p.531-556

Kraka, Elfi

2011

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Direct Measure of Metal–Ligand Bonding Replacing the Tolman Electronic Parameter

Inorganic chemistry, 2016-03, Vol.55 (5), p.2332-2344

2016

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Hydrogen Bonding in Natural and Unnatural Base Pairs-A Local Vibrational Mode Study

Molecules (Basel, Switzerland), 2021-04, Vol.26 (8), p.2268

2021

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Capturing Individual Hydrogen Bond Strengths in Ices via Periodic Local Vibrational Mode Theory: Beyond the Lattice Energy Picture

Journal of chemical theory and computation, 2022-01, Vol.18 (1), p.562-579

2022

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Quantitative Assessment of Aromaticity and Antiaromaticity Utilizing Vibrational Spectroscopy

Journal of organic chemistry, 2016-10, Vol.81 (20), p.9669-9686

2016

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Accurate determination of the binding energy of the formic acid dimer: the importance of geometry relaxation

The Journal of chemical physics, 2014-02, Vol.140 (8), p.084315-084315

2014

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Dihydrogen Bonding-Seen through the Eyes of Vibrational Spectroscopy

Molecules (Basel, Switzerland), 2022-12, Vol.28 (1), p.263

2022

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Papaya Leaf Extracts as Potential Dengue Treatment: An In-Silico Study

International journal of molecular sciences, 2022-10, Vol.23 (20), p.12310

2022

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Quantitative assessment of intramolecular hydrogen bonds in neutral histidine

Theoretical chemistry accounts, 2020, Vol.139 (7), Article 125

2020

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A comprehensive analysis of hydrogen bond interactions based on local vibrational modes

International journal of quantum chemistry, 2012-10, Vol.112 (19), p.3174-3187

2012

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Mechanistic Details of the Sharpless Epoxidation of Allylic Alcohols—A Combined URVA and Local Mode Study

Catalysts, 2022-07, Vol.12 (7), p.789

2022

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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

International journal of molecular sciences, 2021-02, Vol.22 (4), p.1573

2021

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A Critical Evaluation of Vibrational Stark Effect (VSE) Probes with the Local Vibrational Mode Theory

Sensors (Basel, Switzerland), 2020-04, Vol.20 (8), p.2358

2020

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BF3–Catalyzed Diels–Alder Reaction between Butadiene and Methyl Acrylate in Aqueous Solution—An URVA and Local Vibrational Mode Study

Catalysts, 2022-04, Vol.12 (4), p.415

2022

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Exceptionally Long Covalent CC Bonds-A Local Vibrational Mode Study

Molecules (Basel, Switzerland), 2021-02, Vol.26 (4), p.950

2021

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Uranium: The Nuclear Fuel Cycle and Beyond

International journal of molecular sciences, 2022-04, Vol.23 (9), p.4655

2022

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

Journal of molecular modeling, 2020-10, Vol.26 (10), p.290-290, Article 290

2020

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Generalization of the Tolman electronic parameter: the metal-ligand electronic parameter and the intrinsic strength of the metal-ligand bond

Bonding in nitrile photo-dissociating ruthenium drug candidates—A local vibrational mode study

The Many Facets of Chalcogen Bonding: Described by Vibrational Spectroscopy

The intrinsic strength of the halogen bond: electrostatic and covalent contributions described by coupled cluster theory

Quantitative Assessment of Tetrel Bonding Utilizing Vibrational Spectroscopy

Systematic description of molecular deformations with Cremer–Pople puckering and deformation coordinates utilizing analytic derivatives: Applied to cycloheptane, cyclooctane, and cyclo[18]carbon

Computational Analysis of the Mechanism of Chemical Reactions in Terms of Reaction Phases: Hidden Intermediates and Hidden Transition States

Critical assessment of the FeC and CO bond strength in carboxymyoglobin: a QM/MM local vibrational mode study

Reaction path Hamiltonian and the unified reaction valley approach

Direct Measure of Metal–Ligand Bonding Replacing the Tolman Electronic Parameter

Hydrogen Bonding in Natural and Unnatural Base Pairs-A Local Vibrational Mode Study

Capturing Individual Hydrogen Bond Strengths in Ices via Periodic Local Vibrational Mode Theory: Beyond the Lattice Energy Picture

Quantitative Assessment of Aromaticity and Antiaromaticity Utilizing Vibrational Spectroscopy

Accurate determination of the binding energy of the formic acid dimer: the importance of geometry relaxation

Dihydrogen Bonding-Seen through the Eyes of Vibrational Spectroscopy

Papaya Leaf Extracts as Potential Dengue Treatment: An In-Silico Study

Quantitative assessment of intramolecular hydrogen bonds in neutral histidine

A comprehensive analysis of hydrogen bond interactions based on local vibrational modes

Mechanistic Details of the Sharpless Epoxidation of Allylic Alcohols—A Combined URVA and Local Mode Study

Predicting Potential SARS-COV-2 Drugs-In Depth Drug Database Screening Using Deep Neural Network Framework SSnet, Classical Virtual Screening and Docking

A Critical Evaluation of Vibrational Stark Effect (VSE) Probes with the Local Vibrational Mode Theory

BF3–Catalyzed Diels–Alder Reaction between Butadiene and Methyl Acrylate in Aqueous Solution—An URVA and Local Vibrational Mode Study

Exceptionally Long Covalent CC Bonds-A Local Vibrational Mode Study

Uranium: The Nuclear Fuel Cycle and Beyond

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

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