MA'AT: A Web-Based Application to Determine Rotamer Population Distributions in Solution from Nuclear Magnetic Resonance Spin-Coupling Constants
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.1c01166
Abstract: A hybrid experimental-computational method to determine conformational equilibria of molecules in solution has been developed based on the use of redundant nuclear magnetic resonance (NMR) spin-spin coupling constants (spin-couplings; J-couplings), density functional theory (DFT) calculations,… read more here.
Keywords: magnetic resonance; spin coupling; nuclear magnetic; coupling constants ... See more keywords
Exchange Spin Coupling in Optically Excited States.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00256
Abstract: In optically excited states in molecules and materials, coupling between local electron spins plays an important role for their photoemission properties and is interesting for potential applications in quantum information processing. Recently, it was experimentally… read more here.
Keywords: spin coupling; excited states; coupling optically; donor acceptor ... See more keywords
Distinguishing "Through-Space" from "Through-Bonds" Contribution in Indirect Nuclear Spin-Spin Coupling: General Approaches Applied to Complex JPP and JPSe Scalar Couplings.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.2c01637
Abstract: We present herein two complementary theoretical approaches for analyzing the transmission pathways of indirect nuclear spin-spin couplings in high-resolution nuclear magnetic resonance. This phenomenon is notably conceptually poorly understood in complex experimental situations in which… read more here.
Keywords: spin coupling; indirect nuclear; nuclear spin; jpp jpse ... See more keywords
The spin-coupling-dependent oxygen reduction mechanism in dual-atom catalysts
Sign Up to like & getrecommendations! Published in 2025 at "Chemical Science"
DOI: 10.1039/d5sc04842g
Abstract: The role of electronic spin in electrocatalysis has led to the emerging field of “spin-dependent electrocatalysis”. While spin effects in individual active sites have been well understood, spin coupling among multiple sites remains underexplored in… read more here.
Keywords: spin coupling; exchange splitting; dual atom; mechanism ... See more keywords
Computations of the chirality-sensitive effect induced by an antisymmetric indirect spin–spin coupling
Sign Up to like & getrecommendations! Published in 2018 at "Molecular Physics"
DOI: 10.1080/00268976.2018.1432904
Abstract: ABSTRACT Results of quantum mechanical computations of the antisymmetric part of the indirect spin–spin coupling tensor, , performed using the coupled-cluster method, the second-order polarisation propagator approximation, and the density functional theory for 25 molecules… read more here.
Keywords: chirality sensitive; spin coupling; spin; indirect spin ... See more keywords
Cavity-mediated dissipative spin-spin coupling
Sign Up to like & getrecommendations! Published in 2019 at "Physical Review B"
DOI: 10.1103/physrevb.100.014415
Abstract: We study dissipative spin-spin coupling in dispersive regime mediated by virtual photons in a microwave cavity. Dissipative coupling between magnetization of each magnetic material and the cavity photons is established by means of two phase… read more here.
Keywords: dissipative spin; spin spin; spin coupling; cavity mediated ... See more keywords
Quantum Stirling heat engine based on two-qubit quantum Rabi model with spin-spin coupling
Sign Up to like & getrecommendations! Published in 2024 at "Physical Review A"
DOI: 10.1103/zqbv-j3jv
Abstract: Enhancing the efficiency of quantum heat engines (QHEs) is crucial for advancing fundamental research and quantum technology.We here we explore a quantum Stirling cycle using a twoqubit quantum Rabi model with spin-spin coupling as a… read more here.
Keywords: temperature; spin coupling; efficiency; spin spin ... See more keywords
New pecJ-n (n = 1, 2) Basis Sets for High-Quality Calculations of Indirect Nuclear Spin–Spin Coupling Constants Involving 31P and 29Si: The Advanced PEC Method
Sign Up to like & getrecommendations! Published in 2022 at "Molecules"
DOI: 10.3390/molecules27196145
Abstract: In this paper, we presented new J-oriented basis sets, pecJ-n (n = 1, 2), for phosphorus and silicon, purposed for the high-quality correlated calculations of the NMR spin–spin coupling constants involving these nuclei. The pecJ-n… read more here.
Keywords: spin coupling; basis sets; coupling constants; basis ... See more keywords
Searching for the Best Values of NMR Shielding and Spin-Spin Coupling Parameters: CH4-nFn Series of Molecules as the Example
Sign Up to like & getrecommendations! Published in 2023 at "Molecules"
DOI: 10.3390/molecules28031499
Abstract: Attempts at the theoretical interpretation of NMR spectra have a very long and fascinating history. Present quantum chemical calculations of shielding and indirect spin-spin couplings permit modeling NMR spectra when small, isolated molecules are studied.… read more here.
Keywords: spin coupling; spin; shielding spin; parameters ch4 ... See more keywords