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Refining Crystal Structures with Quadrupolar NMR and Dispersion-Corrected Density Functional Theory

Journal of physical chemistry. C, 2018-01, Vol.122 (3), p.1809-1820

2018

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Dispersion-Corrected DFT Methods for Applications in Nuclear Magnetic Resonance Crystallography

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-12, Vol.124 (49), p.10312-10323

2020

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Nutraceuticals in Bulk and Dosage Forms: Analysis by 35Cl and 14N Solid-State NMR and DFT Calculations

Molecular pharmaceutics, 2022-02, Vol.19 (2), p.440-455

2022

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Critical Analysis of Cluster Models and Exchange-Correlation Functionals for Calculating Magnetic Shielding in Molecular Solids

Journal of chemical theory and computation, 2015-11, Vol.11 (11), p.5229-5241

2015

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A new NMR crystallographic approach to reveal the calcium local structure of atorvastatin calcium

Physical chemistry chemical physics : PCCP, 2019-03, Vol.21 (12), p.6319-6326

2019

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Nutraceuticals in Bulk and Dosage Forms: Analysis by 35 Cl and 14 N Solid-State NMR and DFT Calculations

Molecular pharmaceutics, 2022-02, Vol.19 (2), p.440-455

2022

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Quadrupolar NMR crystallography guided crystal structure prediction (QNMRX-CSP)

CrystEngComm, 2024-09, Vol.26 (35), p.4782-4803

2024

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Density functional investigation of intermolecular effects on 13C NMR chemical-shielding tensors modeled with molecular clusters

The Journal of chemical physics, 2014-10, Vol.141 (16), p.164121-164121

2014

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Role of Exact Exchange and Relativistic Approximations in Calculating 19 F Magnetic Shielding in Solids Using a Cluster Ansatz

Journal of chemical theory and computation, 2017-10, Vol.13 (10), p.4741-4752

2017

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A DFT/ZORA Study of Cadmium Magnetic Shielding Tensors: Analysis of Relativistic Effects and Electronic-State Approximations

Journal of chemical theory and computation, 2019-03, Vol.15 (3), p.1785-1797

2019

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Characterization of ephedrine HCl and pseudoephedrine HCl using quadrupolar NMR crystallography guided crystal structure prediction

Faraday discussions, 2024-09

2024

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Chemical Shift Tensors of Cimetidine Form A Modeled with Density Functional Theory Calculations: Implications for NMR Crystallography

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-04, Vol.124 (16), p.3109-3119

2020

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High‐resolution 13C and 43Ca solid‐state NMR and computational studies of the ethylene glycol solvate of atorvastatin calcium

Magnetic resonance in chemistry, 2020-11, Vol.58 (11), p.1010-1017

2020

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High‐resolution 13 C and 43 Ca solid‐state NMR and computational studies of the ethylene glycol solvate of atorvastatin calcium

Magnetic resonance in chemistry, 2020-11, Vol.58 (11), p.1010-1017

2020

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Multi-component crystals containing urea: mechanochemical synthesis and characterization by Cl solid-state NMR spectroscopy and DFT calculations

CrystEngComm, 2022-04, Vol.24 (14), p.2626-2641

2022

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In Situ Characterization of Waters of Hydration in a Variable-Hydrate Active Pharmaceutical Ingredient Using 35Cl Solid-State NMR and X‑ray Diffraction

Crystal growth & design, 2019-12, Vol.19 (12), p.7349-7362

2019

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On the use of frequency-swept pulses and pulses designed with optimal control theory for the acquisition of ultra-wideline NMR spectra

Journal of magnetic resonance (1997), 2019-12, Vol.309, p.106612-106612, Article 106612

2019

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Structure and bonding in rhodium coordination compounds: a 103Rh solid-state NMR and relativistic DFT study

Chemical science (Cambridge), 2024-02, Vol.15 (6), p.2181-2196

2024

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An unusual ionic cocrystal of ponatinib hydrochloride: characterization by single-crystal X-ray diffraction and ultra-high field NMR spectroscopy

CrystEngComm, 2024-02, Vol.26 (9), p.1219-1233

2024

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Carbon‐13 chemical shift tensor measurements for nitrogen‐dense compounds

Magnetic resonance in chemistry, 2024-03, Vol.62 (3), p.179-189

2024

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Structure and bonding in rhodium coordination compounds: a Rh solid-state NMR and relativistic DFT study

Chemical science (Cambridge), 2024-02, Vol.15 (6), p.2181-2196

2024

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Structure and bonding in rhodium coordination compounds: a 103 Rh solid-state NMR and relativistic DFT study

Chemical science (Cambridge), 2024-02, Vol.15 (6), p.2181-2196

2024

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Calculations of solid‐state 43Ca NMR parameters: A comparison of periodic and cluster approaches and an evaluation of DFT functionals

Journal of computational chemistry, 2017-05, Vol.38 (13), p.949-956

2017

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Hydrates of active pharmaceutical ingredients: A 35Cl and 2H solid-state NMR and DFT study

Solid state nuclear magnetic resonance, 2022-12, Vol.122, p.101837-101837, Article 101837

2022

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19F Magic Angle Spinning NMR Spectroscopy and Density Functional Theory Calculations of Fluorosubstituted Tryptophans: Integrating Experiment and Theory for Accurate Determination of Chemical Shift Tensors

The journal of physical chemistry. B, 2018-06, Vol.122 (23), p.6148-6155

2018

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Refining Crystal Structures with Quadrupolar NMR and Dispersion-Corrected Density Functional Theory

Dispersion-Corrected DFT Methods for Applications in Nuclear Magnetic Resonance Crystallography

Nutraceuticals in Bulk and Dosage Forms: Analysis by 35Cl and 14N Solid-State NMR and DFT Calculations

Critical Analysis of Cluster Models and Exchange-Correlation Functionals for Calculating Magnetic Shielding in Molecular Solids

A new NMR crystallographic approach to reveal the calcium local structure of atorvastatin calcium

Nutraceuticals in Bulk and Dosage Forms: Analysis by 35 Cl and 14 N Solid-State NMR and DFT Calculations

Quadrupolar NMR crystallography guided crystal structure prediction (QNMRX-CSP)

Density functional investigation of intermolecular effects on 13C NMR chemical-shielding tensors modeled with molecular clusters

Role of Exact Exchange and Relativistic Approximations in Calculating 19 F Magnetic Shielding in Solids Using a Cluster Ansatz

A DFT/ZORA Study of Cadmium Magnetic Shielding Tensors: Analysis of Relativistic Effects and Electronic-State Approximations

Characterization of ephedrine HCl and pseudoephedrine HCl using quadrupolar NMR crystallography guided crystal structure prediction

Chemical Shift Tensors of Cimetidine Form A Modeled with Density Functional Theory Calculations: Implications for NMR Crystallography

High‐resolution 13C and 43Ca solid‐state NMR and computational studies of the ethylene glycol solvate of atorvastatin calcium

High‐resolution 13 C and 43 Ca solid‐state NMR and computational studies of the ethylene glycol solvate of atorvastatin calcium

Multi-component crystals containing urea: mechanochemical synthesis and characterization by Cl solid-state NMR spectroscopy and DFT calculations

In Situ Characterization of Waters of Hydration in a Variable-Hydrate Active Pharmaceutical Ingredient Using 35Cl Solid-State NMR and X‑ray Diffraction

On the use of frequency-swept pulses and pulses designed with optimal control theory for the acquisition of ultra-wideline NMR spectra

Structure and bonding in rhodium coordination compounds: a 103Rh solid-state NMR and relativistic DFT study

An unusual ionic cocrystal of ponatinib hydrochloride: characterization by single-crystal X-ray diffraction and ultra-high field NMR spectroscopy

Carbon‐13 chemical shift tensor measurements for nitrogen‐dense compounds

Structure and bonding in rhodium coordination compounds: a Rh solid-state NMR and relativistic DFT study

Structure and bonding in rhodium coordination compounds: a 103 Rh solid-state NMR and relativistic DFT study

Calculations of solid‐state 43Ca NMR parameters: A comparison of periodic and cluster approaches and an evaluation of DFT functionals

Hydrates of active pharmaceutical ingredients: A 35Cl and 2H solid-state NMR and DFT study

19F Magic Angle Spinning NMR Spectroscopy and Density Functional Theory Calculations of Fluorosubstituted Tryptophans: Integrating Experiment and Theory for Accurate Determination of Chemical Shift Tensors

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