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Density Functional Study of EPR Parameters and Spin-Density Distribution of Azurin and Other Blue Copper Proteins

The journal of physical chemistry. B, 2007-07, Vol.111 (28), p.8290-8304

2007

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Analysis of Aromatic Delocalization: Individual Molecular Orbital Contributions to Nucleus-Independent Chemical Shifts

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2003-08, Vol.107 (33), p.6470-6475

2003

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Calculation of electronic g-tensors for transition metal complexes using hybrid density functionals and atomic meanfield spin-orbit operators

Journal of computational chemistry, 2002-06, Vol.23 (8), p.794-803

2002

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Calculation of zero-field splitting parameters: comparison of a two-component noncolinear spin-density-functional method and a one-component perturbational approach

The Journal of chemical physics, 2006-08, Vol.125 (5), p.054110-054110

2006

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Validation study of meta-GGA functionals and of a model exchange–correlation potential in density functional calculations of EPR parameters

Physical chemistry chemical physics : PCCP, 2002, Vol.4 (22), p.5467-5474

2002

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Density functional calculations of NMR shielding tensors for paramagnetic systems with arbitrary spin multiplicity: validation on 3d metallocenes

The Journal of chemical physics, 2007-01, Vol.126 (2), p.024107-024107

2007

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Understanding the EPR Parameters of Glycine-Derived Radicals: The Case of N-Acetylglycyl in the N-Acetylglycine Single-Crystal Environment

The journal of physical chemistry. B, 2007-02, Vol.111 (4), p.811-819

2007

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Understanding the Electon Paramagnetic Resonance Parameters of Protein-Bound Glycyl Radicals

The journal of physical chemistry. B, 2007-02, Vol.111 (4), p.820-831

2007

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Spin−Orbit Effects on Hyperfine Coupling Tensors in Transition Metal Complexes Using Hybrid Density Functionals and Accurate Spin−Orbit Operators

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2004-06, Vol.108 (23), p.5026-5033

2004

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Density Functional Study of Electron Paramagnetic Resonance Parameters and Spin Density Distributions of Dicopper(I) Complexes with Bridging Azo and Tetrazine Radical-Anion Ligands

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2006-03, Vol.110 (11), p.4021-4033

2006

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Understanding the Conformational Dependence of Spin-Spin Coupling Constants: Through-Bond and Through-Space J(31P,31P) Coupling in Tetraphosphane-1,4-diides [M(L)x]2[P4R4]

Chemistry : a European journal, 2005-04, Vol.11 (9), p.2773-2782

2005

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g Tensor and Spin Density of the Modified Tyrosyl Radical in Galactose Oxidase: A Density Functional Study

The journal of physical chemistry. B, 2003-01, Vol.107 (1), p.331-337

2003

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Density functional calculations of NMR shielding tensors for paramagnetic systems with arbitrary spin multiplicity: Validation on 3 d metallocenes

The Journal of chemical physics, 2007-01, Vol.126 (2), p.024107-024107-19

2007

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Calculation of zero-field splitting parameters: Comparisonof a two-component noncolinear spin-density-functional methodand a one-component perturbational approach

The Journal of chemical physics, 2006-08, Vol.125 (5), p.054110-054110-12

2006

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A Fast Method for Monitoring the Shifts in Resonance Frequency and Dissipation of the QCM Sensors of a Monolithic Array in Biosensing Applications

IEEE sensors journal, 2021-03, Vol.21 (5), p.6643-6651

2021

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High Fundamental Frequency (HFF) Monolithic Resonator Arrays for Biosensing Applications: Design, Simulations, and Experimental Characterization

IEEE sensors journal, 2021-01, Vol.21 (1), p.284-295

2021

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A Multichannel Microfluidic Sensing Cartridge for Bioanalytical Applications of Monolithic Quartz Crystal Microbalance

Biosensors (Basel), 2020-11, Vol.10 (12), p.189

2020

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Density Functional Study of EPR Parameters and Spin-Density Distribution of Azurin and Other Blue Copper Proteins

Analysis of Aromatic Delocalization: Individual Molecular Orbital Contributions to Nucleus-Independent Chemical Shifts

Calculation of electronic g-tensors for transition metal complexes using hybrid density functionals and atomic meanfield spin-orbit operators

Calculation of zero-field splitting parameters: comparison of a two-component noncolinear spin-density-functional method and a one-component perturbational approach

Validation study of meta-GGA functionals and of a model exchange–correlation potential in density functional calculations of EPR parameters

Density functional calculations of NMR shielding tensors for paramagnetic systems with arbitrary spin multiplicity: validation on 3d metallocenes

Understanding the EPR Parameters of Glycine-Derived Radicals: The Case of N-Acetylglycyl in the N-Acetylglycine Single-Crystal Environment

Understanding the Electon Paramagnetic Resonance Parameters of Protein-Bound Glycyl Radicals

Spin−Orbit Effects on Hyperfine Coupling Tensors in Transition Metal Complexes Using Hybrid Density Functionals and Accurate Spin−Orbit Operators

Density Functional Study of Electron Paramagnetic Resonance Parameters and Spin Density Distributions of Dicopper(I) Complexes with Bridging Azo and Tetrazine Radical-Anion Ligands

Understanding the Conformational Dependence of Spin-Spin Coupling Constants: Through-Bond and Through-Space J(31P,31P) Coupling in Tetraphosphane-1,4-diides [M(L)x]2[P4R4]

g Tensor and Spin Density of the Modified Tyrosyl Radical in Galactose Oxidase: A Density Functional Study

Density functional calculations of NMR shielding tensors for paramagnetic systems with arbitrary spin multiplicity: Validation on 3 d metallocenes

Calculation of zero-field splitting parameters: Comparisonof a two-component noncolinear spin-density-functional methodand a one-component perturbational approach

A Fast Method for Monitoring the Shifts in Resonance Frequency and Dissipation of the QCM Sensors of a Monolithic Array in Biosensing Applications

High Fundamental Frequency (HFF) Monolithic Resonator Arrays for Biosensing Applications: Design, Simulations, and Experimental Characterization

A Multichannel Microfluidic Sensing Cartridge for Bioanalytical Applications of Monolithic Quartz Crystal Microbalance

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