Hybrid quantum-classical simulations of magic angle spinning dynamic nuclear polarization in very large spin systems

Reagent Reactivity and Solvent Choice Determine Metal–Organic Framework Microstructure during Postsynthetic Modification

(2021) Derek R. Du Bois et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Direct observation of hyperpolarization breaking through the spin diffusion barrier

(2021) Quentin Stern et al.   Science Advances

Full-Scale Ab Initio Simulation of Magic-Angle-Spinning Dynamic Nuclear Polarization

(2020) Frédéric A. Perras et al.   Journal of Physical Chemistry Letters

Dynamic Nuclear Polarization Enhancement of 200 at 21.15 T Enabled by 65 kHz Magic Angle Spinning

(2020) Pierrick Berruyer et al.   Journal of Physical Chemistry Letters

Open and Closed Radicals: Local Geometry around Unpaired Electrons Governs Magic-Angle Spinning Dynamic Nuclear Polarization Performance

(2020) Gabriele Stevanato et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Solvent Choice in Metal–Organic Framework Linker Exchange Permits Microstructural Control

(2020) Ryan A. Dodson et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Multivariate Stratified Metal-Organic Frameworks: Diversification Using Domain Building Blocks

(2019) Tian-Yi Luo et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A Factor Two Improvement in High-Field Dynamic Nuclear Polarization from Gd(III) Complexes by Design

(2019) Gabriele Stevanato et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Linear-scaling ab initio simulations of spin diffusion in rotating solids

(2019) Frédéric A. Perras et al.   JOURNAL OF CHEMICAL PHYSICS

The origin of negative cross-peaks in proton-spin diffusion spectrum of fully protonated solids at fast MAS: Coherent or incoherent effect?

(2019) Vipin Agarwal   JOURNAL OF MAGNETIC RESONANCE

Optimal sample formulations for DNP SENS: The importance of radical-surface interactions

(2018) Frédéric A. Perras et al.   CURRENT OPINION IN COLLOID & INTERFACE SCIENCE

Structure of Lipid Nanoparticles Containing siRNA or mRNA by Dynamic Nuclear Polarization-Enhanced NMR Spectroscopy

(2018) Jasmine Viger-Gravel et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Bulk Nuclear Hyperpolarization of Inorganic Solids by Relay from the Surface

(2018) Snædís Björgvinsdóttir et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Electron-driven spin diffusion supports crossing the diffusion barrier in MAS DNP

(2018) Johannes J. Wittmann et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Computationally Assisted Design of Polarizing Agents for Dynamic Nuclear Polarization Enhanced NMR: The AsymPol Family

(2018) Frédéric Mentink-Vigier et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

BDPA-Nitroxide Biradicals Tailored for Efficient Dynamic Nuclear Polarization Enhanced Solid-State NMR at Magnetic Fields up to 21.1 T

(2018) Dorothea Wisser et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Large-scale ab initio simulations of MAS DNP enhancements using a Monte Carlo optimization strategy

(2018) Frédéric A. Perras et al.   JOURNAL OF CHEMICAL PHYSICS

Core–Shell Structure of Organic Crystalline Nanoparticles Determined by Relayed Dynamic Nuclear Polarization NMR

(2018) Arthur C. Pinon et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Measuring Nano- to Microstructures from Relayed Dynamic Nuclear Polarization NMR

(2017) Arthur C. Pinon et al.   Journal of Physical Chemistry C

Dynamic Nuclear Polarization Efficiency Increased by Very Fast Magic Angle Spinning

(2017) Sachin R. Chaudhari et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Three-Dimensional Structure Determination of Surface Sites

(2017) Pierrick Berruyer et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Large-scale NMR simulations in liquid state: A tutorial

(2017) Ilya Kuprov   MAGNETIC RESONANCE IN CHEMISTRY

Anisotropic longitudinal electronic relaxation affects DNP at cryogenic temperatures

(2017) E. M. M. Weber et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Fast and accurate MAS–DNP simulations of large spin ensembles

(2017) Frédéric Mentink-Vigier et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Improved strategies for DNP-enhanced 2D 1 H-X heteronuclear correlation spectroscopy of surfaces

(2017) Takeshi Kobayashi et al.   SOLID STATE NUCLEAR MAGNETIC RESONANCE

Efficient cross-effect dynamic nuclear polarization without depolarization in high-resolution MAS NMR

(2017) Frédéric Mentink-Vigier et al.   Chemical Science

Solid effect DNP polarization dynamics in a system of many spins

(2016) Daniel Wiśniewski et al.   JOURNAL OF MAGNETIC RESONANCE

Effects of biradical deuteration on the performance of DNP: towards better performing polarizing agents

(2016) Frédéric A. Perras et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Rational design of dinitroxide biradicals for efficient cross-effect dynamic nuclear polarization

(2016) Dominik J. Kubicki et al.   Chemical Science

Efficient Dynamic Nuclear Polarization at 800 MHz/527 GHz with Trityl-Nitroxide Biradicals

(2015) Guinevere Mathies et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

The magnetic field dependence of cross-effect dynamic nuclear polarization under magic angle spinning

(2015) Deni Mance et al.   JOURNAL OF CHEMICAL PHYSICS

Macroscopic nuclear spin diffusion constants of rotating polycrystalline solids from first-principles simulation

(2015) Meghan E. Halse et al.   JOURNAL OF MAGNETIC RESONANCE

Theoretical aspects of Magic Angle Spinning - Dynamic Nuclear Polarization

(2015) Frederic Mentink-Vigier et al.   JOURNAL OF MAGNETIC RESONANCE

Nuclear depolarization and absolute sensitivity in magic-angle spinning cross effect dynamic nuclear polarization

(2015) Frédéric Mentink-Vigier et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Dynamic Nuclear Polarization as Kinetically Constrained Diffusion

(2015) A. Karabanov et al.   PHYSICAL REVIEW LETTERS

Detailed Structure Analysis of Atomic Positions and Defects in Zirconium Metal–Organic Frameworks

(2014) Sigurd Øien et al.   CRYSTAL GROWTH & DESIGN

On Mechanisms of Dynamic Nuclear Polarization in Solids

(2014) Kent R. Thurber et al.   ISRAEL JOURNAL OF CHEMISTRY

Overhauser effects in insulating solids

(2014) T. V. Can et al.   JOURNAL OF CHEMICAL PHYSICS

Perturbation of nuclear spin polarizations in solid state NMR of nitroxide-doped samples by magic-angle spinning without microwaves

(2014) Kent R. Thurber et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum mechanical NMR simulation algorithm for protein-size spin systems

(2014) Luke J. Edwards et al.   JOURNAL OF MAGNETIC RESONANCE

Highly Efficient, Water-Soluble Polarizing Agents for Dynamic Nuclear Polarization at High Frequency

(2013) Claire Sauvée et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Grid-free powder averages: On the applications of the Fokker–Planck equation to solid state NMR

(2013) Luke J. Edwards et al.   JOURNAL OF MAGNETIC RESONANCE

Large Molecular Weight Nitroxide Biradicals Providing Efficient Dynamic Nuclear Polarization at Temperatures up to 200 K

(2013) Alexandre Zagdoun et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Theory for cross effect dynamic nuclear polarization under magic-angle spinning in solid state nuclear magnetic resonance: The importance of level crossings

(2012) Kent R. Thurber et al.   JOURNAL OF CHEMICAL PHYSICS

Fast passage dynamic nuclear polarization on rotating solids

(2012) Frederic Mentink-Vigier et al.   JOURNAL OF MAGNETIC RESONANCE

Dynamic Nuclear Polarization NMR Spectroscopy of Microcrystalline Solids

(2012) Aaron J. Rossini et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Quantum mechanical simulation of solid effect dynamic nuclear polarisation using Krylov–Bogolyubov time averaging and a restricted state-space

(2012) Alexander Karabanov et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

On the accuracy of the state space restriction approximation for spin dynamics simulations

(2011) Alexander Karabanov et al.   JOURNAL OF CHEMICAL PHYSICS

Dynamic nuclear polarization assisted spin diffusion for the solid effect case

(2011) Yonatan Hovav et al.   JOURNAL OF CHEMICAL PHYSICS

Microwave field distribution in a magic angle spinning dynamic nuclear polarization NMR probe

(2011) Emilio A. Nanni et al.   JOURNAL OF MAGNETIC RESONANCE

A Slowly Relaxing Rigid Biradical for Efficient Dynamic Nuclear Polarization Surface-Enhanced NMR Spectroscopy: Expeditious Characterization of Functional Group Manipulation in Hybrid Materials

(2011) Alexandre Zagdoun et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

(2010) M. Valiev et al.   COMPUTER PHYSICS COMMUNICATIONS

Strategies for state space restriction in densely coupled spin systems with applications to spin chemistry

(2010) H. J. Hogben et al.   JOURNAL OF CHEMICAL PHYSICS

Numerical simulation of free evolution in solid-state nuclear magnetic resonance using low-order correlations in Liouville space

(2010) Jean-Nicolas Dumez et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initio simulation of proton spin diffusion

(2010) Jean-Nicolas Dumez et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Solid-state dynamic nuclear polarization at 263 GHz: spectrometer design and experimental results

(2010) Melanie Rosay et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Dynamic Nuclear Polarization with a Rigid Biradical

(2009) Yoh Matsuki et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Dynamics of large nuclear-spin systems from low-order correlations in Liouville space

(2009) Mark C. Butler et al.   CHEMICAL PHYSICS LETTERS

Dynamic Nuclear Polarization and Spin Diffusion in Nonconducting Solids

(2008) C. Ramanathan   APPLIED MAGNETIC RESONANCE

Dynamic nuclear polarization at high magnetic fields

(2008) Thorsten Maly et al.   JOURNAL OF CHEMICAL PHYSICS

High-frequency dynamic nuclear polarization using biradicals: A multifrequency EPR lineshape analysis

(2008) Kan-Nian Hu et al.   JOURNAL OF CHEMICAL PHYSICS

Proton Spin Diffusion in Polyethylene as a Function of Magic-Angle Spinning Rate. A Phenomenological Approach

(2008) Zhenlong Jia et al.   JOURNAL OF PHYSICAL CHEMISTRY A