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Nuclear Spin–Spin Couplings: Efficient Evaluation of Exact Exchange and Extension to Local Hybrid Functionals

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-10, Vol.124 (41), p.8529-8539

2020

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Lessons from the Spin-Polarization/Spin-Contamination Dilemma of Transition-Metal Hyperfine Couplings for the Construction of Exchange-Correlation Functionals

Journal of chemical theory and computation, 2018-11, Vol.14 (11), p.5653-5672

2018

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Revisiting Gauge-Independent Kinetic Energy Densities in Meta-GGAs and Local Hybrid Calculations of Magnetizabilities

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2023-12, Vol.127 (51), p.10896-10907

2023

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Toward the Next Generation of Density Functionals: Escaping the Zero-Sum Game by Using the Exact-Exchange Energy Density

Accounts of chemical research, 2024-07, Vol.57 (13), p.1815-1826

2024

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Unusually Large Effects of Charge‐assisted C−H⋅⋅⋅F Hydrogen Bonds to Anionic Fluorine in Organic Solvents: Computational Study of 19F NMR Shifts versus Thermochemistry

ChemistryOpen (Weinheim), 2022-12, Vol.11 (12), p.n/a

2022

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Unusually Large Effects of Charge-assisted C-H⋅⋅⋅F Hydrogen Bonds to Anionic Fluorine in Organic Solvents: Computational Study of 19 F NMR Shifts versus Thermochemistry

ChemistryOpen (Weinheim), 2022-12, Vol.11 (12), p.e202200146-e202200146

2022

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Extended Benchmark Set of Main-Group Nuclear Shielding Constants and NMR Chemical Shifts and Its Use to Evaluate Modern DFT Methods

Journal of chemical theory and computation, 2021-12, Vol.17 (12), p.7602-7621

2021

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Taming Silicon Congeners of CO and CO2: Synthesis of Monomeric SiII and SiIV Chalcogenide Complexes

Angewandte Chemie International Edition, 2017-05, Vol.56 (22), p.6298-6301

International ed. in English, 2017

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Effect of the Current Dependence of Tau-Dependent Exchange-Correlation Functionals on Nuclear Shielding Calculations

Journal of chemical theory and computation, 2021-03, Vol.17 (3), p.1469-1479

2021

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Implementation and First Evaluation of Strong-Correlation-Corrected Local Hybrid Functionals for the Calculation of NMR Shieldings and Shifts

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2024-03, Vol.128 (11), p.2253-2271

2024

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Implementation and Validation of Local Hybrid Functionals with Calibrated Exchange-Energy Densities for Nuclear Shielding Constants

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-04, Vol.125 (12), p.2697-2707

2021

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A Computational Modeling Approach Predicts Interaction of the Antifungal Protein AFP from Aspergillus giganteus with Fungal Membranes via Its γ-Core Motif

mSphere, 2018-10, Vol.3 (5)

2018

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Taming Silicon Congeners of CO and CO2: Synthesis of Monomeric SiII and SiIV Chalcogenide Complexes

Angewandte Chemie, 2017-05, Vol.129 (22), p.6395-6398

2017

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An Efficient Coupled-Perturbed Kohn–Sham Implementation of NMR Chemical Shift Computations with Local Hybrid Functionals and Gauge-Including Atomic Orbitals

Journal of chemical theory and computation, 2020-02, Vol.16 (2), p.931-943

2020

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Systematic Evaluation of Modern Density Functional Methods for the Computation of NMR Shifts of 3d Transition-Metal Nuclei

Journal of chemical theory and computation, 2022-01, Vol.18 (1), p.273-292

2022

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An Isolable Silicon Dicarbonate Complex from Carbon Dioxide Activation with a Silylone

Angewandte Chemie International Edition, 2017-02, Vol.56 (7), p.1894-1897

International ed. in English, 2017

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Improved Access to Organo‐Soluble Di‐ and Tetrafluoridochlorate(I)/(III) Salts

Angewandte Chemie (International ed.), 2020-09, Vol.59 (37), p.16002-16006

International ed. in English, 2020

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Deuteration as a General Strategy to Enhance Azobenzene‐Based Photopharmacology

Angewandte Chemie International Edition, 2024-08, p.e202408300

2024

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Deuteration as a General Strategy to Enhance Azobenzene‐Based Photopharmacology

Angewandte Chemie, 2024-08

2024

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Taming Silicon Congeners of CO and CO 2 : Synthesis of Monomeric Si II and Si IV Chalcogenide Complexes

Angewandte Chemie International Edition, 2017-05, Vol.56 (22), p.6298-6301

2017

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Inside Back Cover: An Isolable Silicon Dicarbonate Complex from Carbon Dioxide Activation with a Silylone (Angew. Chem. Int. Ed. 7/2017)

Angewandte Chemie International Edition, 2017-02, Vol.56 (7), p.1929-1929

International ed. in English, 2017

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Reactivity of the Sterically Demanding Siloxanediol Mes2Si(OH)(μ‐O)Si(OH)Mes2 Towards Water and Ether Molecules

Chemistry : a European journal, 2017-10, Vol.23 (56), p.13964-13972

2017

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Reactivity of the Sterically Demanding Siloxanediol Mes 2 Si(OH)(μ-O)Si(OH)Mes 2 Towards Water and Ether Molecules

Chemistry : a European journal, 2017-10, Vol.23 (56), p.13964-13972

2017

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Taming Silicon Congeners of CO and CO 2 : Synthesis of Monomeric Si II and Si IV Chalcogenide Complexes

Angewandte Chemie, 2017-05, Vol.129 (22), p.6395-6398

2017

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Innenrücktitelbild: An Isolable Silicon Dicarbonate Complex from Carbon Dioxide Activation with a Silylone (Angew. Chem. 7/2017)

Angewandte Chemie, 2017-02, Vol.129 (7), p.1957-1957

2017

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Nuclear Spin–Spin Couplings: Efficient Evaluation of Exact Exchange and Extension to Local Hybrid Functionals

Lessons from the Spin-Polarization/Spin-Contamination Dilemma of Transition-Metal Hyperfine Couplings for the Construction of Exchange-Correlation Functionals

Revisiting Gauge-Independent Kinetic Energy Densities in Meta-GGAs and Local Hybrid Calculations of Magnetizabilities

Toward the Next Generation of Density Functionals: Escaping the Zero-Sum Game by Using the Exact-Exchange Energy Density

Unusually Large Effects of Charge‐assisted C−H⋅⋅⋅F Hydrogen Bonds to Anionic Fluorine in Organic Solvents: Computational Study of 19F NMR Shifts versus Thermochemistry

Unusually Large Effects of Charge-assisted C-H⋅⋅⋅F Hydrogen Bonds to Anionic Fluorine in Organic Solvents: Computational Study of 19 F NMR Shifts versus Thermochemistry

Extended Benchmark Set of Main-Group Nuclear Shielding Constants and NMR Chemical Shifts and Its Use to Evaluate Modern DFT Methods

Taming Silicon Congeners of CO and CO2: Synthesis of Monomeric SiII and SiIV Chalcogenide Complexes

Effect of the Current Dependence of Tau-Dependent Exchange-Correlation Functionals on Nuclear Shielding Calculations

Implementation and First Evaluation of Strong-Correlation-Corrected Local Hybrid Functionals for the Calculation of NMR Shieldings and Shifts

Implementation and Validation of Local Hybrid Functionals with Calibrated Exchange-Energy Densities for Nuclear Shielding Constants

A Computational Modeling Approach Predicts Interaction of the Antifungal Protein AFP from Aspergillus giganteus with Fungal Membranes via Its γ-Core Motif

Taming Silicon Congeners of CO and CO2: Synthesis of Monomeric SiII and SiIV Chalcogenide Complexes

An Efficient Coupled-Perturbed Kohn–Sham Implementation of NMR Chemical Shift Computations with Local Hybrid Functionals and Gauge-Including Atomic Orbitals

Systematic Evaluation of Modern Density Functional Methods for the Computation of NMR Shifts of 3d Transition-Metal Nuclei

An Isolable Silicon Dicarbonate Complex from Carbon Dioxide Activation with a Silylone

Improved Access to Organo‐Soluble Di‐ and Tetrafluoridochlorate(I)/(III) Salts

Deuteration as a General Strategy to Enhance Azobenzene‐Based Photopharmacology

Deuteration as a General Strategy to Enhance Azobenzene‐Based Photopharmacology

Taming Silicon Congeners of CO and CO 2 : Synthesis of Monomeric Si II and Si IV Chalcogenide Complexes

Inside Back Cover: An Isolable Silicon Dicarbonate Complex from Carbon Dioxide Activation with a Silylone (Angew. Chem. Int. Ed. 7/2017)

Reactivity of the Sterically Demanding Siloxanediol Mes2Si(OH)(μ‐O)Si(OH)Mes2 Towards Water and Ether Molecules

Reactivity of the Sterically Demanding Siloxanediol Mes 2 Si(OH)(μ-O)Si(OH)Mes 2 Towards Water and Ether Molecules

Taming Silicon Congeners of CO and CO 2 : Synthesis of Monomeric Si II and Si IV Chalcogenide Complexes

Innenrücktitelbild: An Isolable Silicon Dicarbonate Complex from Carbon Dioxide Activation with a Silylone (Angew. Chem. 7/2017)

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