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Predicting 51V nuclear magnetic resonance observables in molecular crystals

Magnetic resonance in chemistry, 2024-06, Vol.62 (6), p.416-428

2024

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Predicting 51 V nuclear magnetic resonance observables in molecular crystals

Magnetic resonance in chemistry, 2024-06, Vol.62 (6), p.416-428

2024

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Improving the accuracy of GIPAW chemical shielding calculations with cluster and fragment corrections

Solid state nuclear magnetic resonance, 2022-12, Vol.122, p.101832-101832, Article 101832

2022

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Fragment-based 13C nuclear magnetic resonance chemical shift predictions in molecular crystals: An alternative to planewave methods

The Journal of chemical physics, 2015-09, Vol.143 (10)

2015

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Selective anion sensing in high salt water via a remote indicator displacement assay

Chemical communications (Cambridge, England), 2023-06, Vol.59 (50), p.7819-7822

2023

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Accurate fragment-based 51-V chemical shift predictions in molecular crystals

Solid state nuclear magnetic resonance, 2021-08, Vol.114, p.101733-101733, Article 101733

2021

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Do Models beyond Hybrid Density Functionals Increase the Agreement with Experiment for Predicted NMR Chemical Shifts or Electric Field Gradient Tensors in Organic Solids?

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2023-03, Vol.127 (12), p.2846-2858

2023

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Predicting 35-Cl electric field gradient tensors in crystalline solids using cluster and fragment-corrected planewave density functional theory

Solid state nuclear magnetic resonance, 2024-10, Vol.133, p.101949, Article 101949

2024

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Measuring and modeling anisotropy in the NMR of solids

Magnetic resonance in chemistry, 2024-03, Vol.62 (3), p.124-124

2024

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Benchmark fragment-based (1)H, (13)C, (15)N and (17)O chemical shift predictions in molecular crystals

Physical chemistry chemical physics : PCCP, 2016-08, Vol.18 (31), p.21686-21709

2016

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Predicting Molecular Crystal Properties from First Principles: Finite-Temperature Thermochemistry to NMR Crystallography

Accounts of chemical research, 2016-11, Vol.49 (11), p.2501-2508

2016

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Benchmark fragment-based 1H, 13C, 15N and 17O chemical shift predictions in molecular crystals

Physical chemistry chemical physics : PCCP, 2016-08, Vol.18 (31), p.21686-21709

2016

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Systematic review of HIV treatment adherence research among people who inject drugs in the United States and Canada: evidence to inform pre-exposure prophylaxis (PrEP) adherence interventions

BMC public health, 2019-01, Vol.19 (1), p.31-10, Article 31

2019

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Benchmark accuracy of predicted NMR observables for quadrupolar 14N and 17O nuclei in molecular crystals

Magnetic resonance in chemistry, 2023-04, Vol.61 (4), p.253-267

2023

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Correction to: Recent Human Papillomavirus Vaccination is Associated with a Lower Risk of COVID-19: A US Database Cohort Study

Drugs (New York, N.Y.), 2023-08, Vol.83 (12), p.1145-1145

2023

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Improved Electrostatic Embedding for Fragment-Based Chemical Shift Calculations in Molecular Crystals

Journal of chemical theory and computation, 2017-12, Vol.13 (12), p.6043-6051

2017

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Benchmark accuracy of predicted NMR observables for quadrupolar 14 N and 17 O nuclei in molecular crystals

Magnetic resonance in chemistry, 2023-04, Vol.61 (4), p.253-267

2023

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Recent Human Papillomavirus Vaccination is Associated with a Lower Risk of COVID-19: A US Database Cohort Study

Drugs (New York, N.Y.), 2023-05, Vol.83 (7), p.621-632

2023

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Enhanced NMR Discrimination of Pharmaceutically Relevant Molecular Crystal Forms through Fragment-Based Ab Initio Chemical Shift Predictions

Crystal growth & design, 2016-11, Vol.16 (11), p.6479-6493

2016

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Fast and Accurate Electric Field Gradient Calculations in Molecular Solids With Density Functional Theory

Frontiers in chemistry, 2021-10, Vol.9, p.751711-751711

2021

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Accurate 13-C and 15-N molecular crystal chemical shielding tensors from fragment-based electronic structure theory

Solid state nuclear magnetic resonance, 2018-12, Vol.96, p.10-18

2018

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Implementation and Preliminary Results of an Emergency Department Nontargeted, Opt‐out Hepatitis C Virus Screening Program

Academic emergency medicine, 2018-11, Vol.25 (11), p.1216-1226

2018

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Fragment-Based Electronic Structure Approach for Computing Nuclear Magnetic Resonance Chemical Shifts in Molecular Crystals

Journal of chemical theory and computation, 2014-11, Vol.10 (11), p.4862-4872

2014

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Dipole-Mediated Rectification of Intramolecular Photoinduced Charge Separation and Charge Recombination

Journal of the American Chemical Society, 2014-09, Vol.136 (37), p.12966-12973

2014

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Bridging photochemistry and photomechanics with NMR crystallography: the molecular basis for the macroscopic expansion of an anthracene ester nanorod

Chemical science (Cambridge), 2020-10, Vol.12 (1), p.453-463

2020

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Predicting 51V nuclear magnetic resonance observables in molecular crystals

Predicting 51 V nuclear magnetic resonance observables in molecular crystals

Improving the accuracy of GIPAW chemical shielding calculations with cluster and fragment corrections

Fragment-based 13C nuclear magnetic resonance chemical shift predictions in molecular crystals: An alternative to planewave methods

Selective anion sensing in high salt water via a remote indicator displacement assay

Accurate fragment-based 51-V chemical shift predictions in molecular crystals

Do Models beyond Hybrid Density Functionals Increase the Agreement with Experiment for Predicted NMR Chemical Shifts or Electric Field Gradient Tensors in Organic Solids?

Predicting 35-Cl electric field gradient tensors in crystalline solids using cluster and fragment-corrected planewave density functional theory

Measuring and modeling anisotropy in the NMR of solids

Benchmark fragment-based (1)H, (13)C, (15)N and (17)O chemical shift predictions in molecular crystals

Predicting Molecular Crystal Properties from First Principles: Finite-Temperature Thermochemistry to NMR Crystallography

Benchmark fragment-based 1H, 13C, 15N and 17O chemical shift predictions in molecular crystals

Systematic review of HIV treatment adherence research among people who inject drugs in the United States and Canada: evidence to inform pre-exposure prophylaxis (PrEP) adherence interventions

Benchmark accuracy of predicted NMR observables for quadrupolar 14N and 17O nuclei in molecular crystals

Correction to: Recent Human Papillomavirus Vaccination is Associated with a Lower Risk of COVID-19: A US Database Cohort Study

Improved Electrostatic Embedding for Fragment-Based Chemical Shift Calculations in Molecular Crystals

Benchmark accuracy of predicted NMR observables for quadrupolar 14 N and 17 O nuclei in molecular crystals

Recent Human Papillomavirus Vaccination is Associated with a Lower Risk of COVID-19: A US Database Cohort Study

Enhanced NMR Discrimination of Pharmaceutically Relevant Molecular Crystal Forms through Fragment-Based Ab Initio Chemical Shift Predictions

Fast and Accurate Electric Field Gradient Calculations in Molecular Solids With Density Functional Theory

Accurate 13-C and 15-N molecular crystal chemical shielding tensors from fragment-based electronic structure theory

Implementation and Preliminary Results of an Emergency Department Nontargeted, Opt‐out Hepatitis C Virus Screening Program

Fragment-Based Electronic Structure Approach for Computing Nuclear Magnetic Resonance Chemical Shifts in Molecular Crystals

Dipole-Mediated Rectification of Intramolecular Photoinduced Charge Separation and Charge Recombination

Bridging photochemistry and photomechanics with NMR crystallography: the molecular basis for the macroscopic expansion of an anthracene ester nanorod

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