DFT-assisted natural abundance 13C zero-field NMR via optical magnetometry
Fuente:
arXiv
Saved in:
| Main Authors: | Andrews, Blake, Liu, Xiao, Zumbrunn, Raphael, Lee, Calvin, Adibnia, Sahand, Druga, Emanuel, Head-Gordon, Martin, Ajoy, Ashok |
|---|---|
| Format: | Preprint |
| Published: |
2026
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
High-sensitivity multichannel zero-to-ultralow field NMR with atomic magnetometer arrays
by: Andrews, Blake, et al.
Published: (2024)
by: Andrews, Blake, et al.
Published: (2024)
Cryogenic field-cycling instrument for optical NMR hyperpolarization studies
by: D'Souza, Noella, et al.
Published: (2024)
by: D'Souza, Noella, et al.
Published: (2024)
Rapidly enhanced spin polarization injection in an optically pumped spin ratchet
by: Sarkar, Adrisha, et al.
Published: (2021)
by: Sarkar, Adrisha, et al.
Published: (2021)
Room-temperature quantum sensing with photoexcited triplet electrons in organic crystals
by: Singh, Harpreet, et al.
Published: (2024)
by: Singh, Harpreet, et al.
Published: (2024)
Fundamental bounds on many-body spin cluster intensities
by: Bengs, Christian, et al.
Published: (2024)
by: Bengs, Christian, et al.
Published: (2024)
Continuously tracked, stable, large excursion trajectories of dipolar coupled nuclear spins
by: Sahin, Ozgur, et al.
Published: (2022)
by: Sahin, Ozgur, et al.
Published: (2022)
Completely Multipolar Model for Many-Body Water-Ion and Ion-Ion Interactions
by: Heindel, J. P., et al.
Published: (2024)
by: Heindel, J. P., et al.
Published: (2024)
Teachers that teach the irrelevant: Pre-training machine learned interaction potentials with classical force fields for robust molecular dynamics simulations
by: Yuan, Eric C. -Y., et al.
Published: (2025)
by: Yuan, Eric C. -Y., et al.
Published: (2025)
Coupled-cluster pairing models for radicals with strong correlations
by: Lehtola, Susi, et al.
Published: (2025)
by: Lehtola, Susi, et al.
Published: (2025)
Near Equivalence of Polarizability and Bond Order Flux Metrics for Describing Covalent Bond Rearrangements
by: Kim, Lukas, et al.
Published: (2024)
by: Kim, Lukas, et al.
Published: (2024)
Gold-Standard Chemical Database 137 (GSCDB137): A diverse set of accurate energy differences for assessing and developing density functionals
by: Liang, Jiashu, et al.
Published: (2025)
by: Liang, Jiashu, et al.
Published: (2025)
Reaching for the performance limit of hybrid density functional theory for molecular chemistry
by: Liang, Jiashu, et al.
Published: (2026)
by: Liang, Jiashu, et al.
Published: (2026)
Electron-to-nuclear spectral mapping via "Galton board" dynamic nuclear polarization
by: Pillai, Arjun, et al.
Published: (2021)
by: Pillai, Arjun, et al.
Published: (2021)
On the Geometry Dependence of the NMR Chemical Shift of Mercury in Thiolate Complexes: A Relativistic DFT Study
by: Wu, Haide, et al.
Published: (2023)
by: Wu, Haide, et al.
Published: (2023)
Can Charge Transfer Across C-H...O Hydrogen Bonds Stabilize Oil Droplets in Water?
by: Zhao, Ruoqi, et al.
Published: (2025)
by: Zhao, Ruoqi, et al.
Published: (2025)
Hyperpolarized solution-state NMR spectroscopy with optically polarized crystals
by: Eichhorn, Tim R., et al.
Published: (2021)
by: Eichhorn, Tim R., et al.
Published: (2021)
Completely Multipolar Model as a General Framework for Many-Body Interactions as Illustrated for Water
by: Heindel, Joseph P., et al.
Published: (2024)
by: Heindel, Joseph P., et al.
Published: (2024)
The Conundrum of Diffuse Basis Sets: A Blessing for Accuracy yet a Curse for Sparsity
by: Laqua, Henryk, et al.
Published: (2025)
by: Laqua, Henryk, et al.
Published: (2025)
Generalization of one-center non orthogonal configuration interaction singles to open shell singlet reference states: Theory and application to valence-core pump-probe states in acetylacetone
by: Arias-Martinez, Juan E., et al.
Published: (2023)
by: Arias-Martinez, Juan E., et al.
Published: (2023)
The Interplay of Pauli Repulsion, Electrostatics, and Field Inhomogeneity for Blueshifting and Redshifting Vibrational Probe Molecules
by: LaCour, R. Allen, et al.
Published: (2026)
by: LaCour, R. Allen, et al.
Published: (2026)
Probing interfacial water via color-center-enabled spin magnetometry
by: Xu, Kang, et al.
Published: (2025)
by: Xu, Kang, et al.
Published: (2025)
An optical centrifuge with zero rotational acceleration
by: Wang, K., et al.
Published: (2025)
by: Wang, K., et al.
Published: (2025)
The Role of Charge in Microdroplet Redox Chemistry
by: Heindel, Joseph P., et al.
Published: (2024)
by: Heindel, Joseph P., et al.
Published: (2024)
An improved guess for the variational calculation of charge-transfer excitations in large systems
by: Bogo, Nicola, et al.
Published: (2025)
by: Bogo, Nicola, et al.
Published: (2025)
Extending orbital-optimized density functional theory to L-edge XPS and beyond: Spin-orbit coupling via non-orthogonal quasi-degenerate perturbation theory
by: Kang, Richard, et al.
Published: (2025)
by: Kang, Richard, et al.
Published: (2025)
An algorithm for atom-centered lossy compression of the atomic orbital basis in density functional theory calculations
by: Lara, Anthony O., et al.
Published: (2025)
by: Lara, Anthony O., et al.
Published: (2025)
Real-time propagation of adaptive sampling selected configuration interaction wave function
by: Shee, Avijit, et al.
Published: (2024)
by: Shee, Avijit, et al.
Published: (2024)
Reduction of finite-size effects for second-order Møller-Plesset perturbation theory with singularity subtraction
by: Quiton, Stephen Jon, et al.
Published: (2026)
by: Quiton, Stephen Jon, et al.
Published: (2026)
The Staggered Mesh Method: Accurate Exact Exchange towards the Thermodynamic Limit for Solids
by: Quiton, Stephen Jon, et al.
Published: (2024)
by: Quiton, Stephen Jon, et al.
Published: (2024)
The Role of Interfaces and Charge for Chemical Reactivity in Microdroplets
by: LaCour, R. Allen, et al.
Published: (2024)
by: LaCour, R. Allen, et al.
Published: (2024)
Spin parameter optimization for spin-polarized extended tight-binding methods
by: Moradi, Siyavash, et al.
Published: (2024)
by: Moradi, Siyavash, et al.
Published: (2024)
A static quantum embedding scheme based on coupled cluster theory
by: Shee, Avijit, et al.
Published: (2024)
by: Shee, Avijit, et al.
Published: (2024)
Consistent inclusion of triple substitutions within a coupled cluster based static quantum embedding theory
by: Shee, Avijit, et al.
Published: (2026)
by: Shee, Avijit, et al.
Published: (2026)
Machine-Learned Leftmost Hessian Eigenvectors for Robust Transition State Finding
by: Wu, Guanchen, et al.
Published: (2026)
by: Wu, Guanchen, et al.
Published: (2026)
Improved Treatment of 1-4 interactions in Force Fields for Molecular Dynamics Simulations
by: Abdullah, Aalim S., et al.
Published: (2025)
by: Abdullah, Aalim S., et al.
Published: (2025)
Quantum sensing-enabled deuterium NMR spectroscopy with nanoscale sensitivity at low magnetic fields
by: Singh, Dileep, et al.
Published: (2026)
by: Singh, Dileep, et al.
Published: (2026)
Nuclear spin relaxation in zero- to ultralow-field magnetic resonance spectroscopy
by: Teleanu, Florin, et al.
Published: (2025)
by: Teleanu, Florin, et al.
Published: (2025)
Optimized auxiliary functions for robust mitigation of finite-size errors in periodic hybrid density functional theory
by: Quiton, Stephen Jon, et al.
Published: (2025)
by: Quiton, Stephen Jon, et al.
Published: (2025)
Symmetry and reactivity of $π$-systems in electric and magnetic fields: a perspective from conceptual DFT
by: Wibowo-Teale, Meilani, et al.
Published: (2024)
by: Wibowo-Teale, Meilani, et al.
Published: (2024)
The Role of Spin-Orbit Coupling on the Linear Absorption Spectrum and Intersystem Crossing Rate Coefficients of Ruthenium Polypyridyl Dyes
by: Talbot, Justin J., et al.
Published: (2024)
by: Talbot, Justin J., et al.
Published: (2024)
Similar Items
-
High-sensitivity multichannel zero-to-ultralow field NMR with atomic magnetometer arrays
by: Andrews, Blake, et al.
Published: (2024) -
Cryogenic field-cycling instrument for optical NMR hyperpolarization studies
by: D'Souza, Noella, et al.
Published: (2024) -
Rapidly enhanced spin polarization injection in an optically pumped spin ratchet
by: Sarkar, Adrisha, et al.
Published: (2021) -
Room-temperature quantum sensing with photoexcited triplet electrons in organic crystals
by: Singh, Harpreet, et al.
Published: (2024) -
Fundamental bounds on many-body spin cluster intensities
by: Bengs, Christian, et al.
Published: (2024)